Gaussian 09 GINC-KIMIK2023 CBGUSER 000187760 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 307.0899999999998 0 1 AuxInfo=1/0/N:13,14,11,9,10,18,20,7,8,17,12,16,21,19,15,6,2,1,5,4,3/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,21.1/rA:43ClClO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s5s6;s4;s4;s3s5;s15;s16;s16;s1s17;s18;s2s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5227.inp" -scrdir="/scratch/" chk=000187760.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 000187760 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 35 35 16 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 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 20 20 19 21 15 6 13 14 12 15 40 7 8 12 9 22 23 10 24 25 11 26 27 11 28 29 30 31 32 33 34 35 36 37 38 39 16 17 18 19 41 20 42 21 21 43 1.7126 1.7123 1.2196 1.5059 1.4936 1.4933 1.4779 1.3919 1.0142 1.5516 1.5541 1.5721 1.5338 1.1079 1.1057 1.535 1.1054 1.1067 1.5345 1.1097 1.1049 1.5344 1.1046 1.11 1.1056 1.1058 1.1183 1.1113 1.1025 1.0995 1.1033 1.1025 1.1002 1.1035 1.5041 1.3996 1.402 1.3974 1.0919 1.3973 1.0934 1.4013 1.3981 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 13 12 12 15 4 4 4 7 7 8 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 5 5 5 6 6 32 4 4 4 34 34 35 4 4 4 37 37 38 3 3 5 15 15 17 16 16 19 16 16 20 1 1 17 18 18 21 2 2 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 14 14 15 40 40 7 8 12 8 12 12 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 6 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 17 18 18 19 41 41 20 42 42 17 21 21 21 43 43 19 20 20 113.8964 113.8426 109.1363 120.8753 116.6457 121.905 109.651 109.3103 110.2704 108.5991 109.5939 109.389 112.065 110.4145 109.2666 109.9716 109.3909 105.5161 111.8976 109.2673 110.4801 109.1645 109.5774 106.2874 111.2235 109.3974 109.8808 109.389 110.3 106.5326 111.2734 109.9485 109.2568 110.3147 109.3168 106.6113 110.378 110.16 109.951 110.2099 109.938 106.1194 113.8336 108.6656 108.3209 109.2525 109.964 106.5409 110.068 115.0557 108.0516 108.5369 106.7847 108.0138 108.3382 115.0258 109.9296 108.2665 106.8826 108.0895 122.0896 123.3058 114.5542 120.641 118.5376 120.7894 118.9006 121.0314 120.062 120.0692 119.7629 120.1645 119.5719 119.9792 120.449 119.3013 120.5246 120.1732 119.8437 119.6723 120.4838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 15 15 15 40 40 40 12 12 40 40 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 8 8 8 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 3 3 5 5 15 15 18 18 15 15 17 17 16 16 41 41 16 16 42 42 1 1 17 17 18 18 43 43 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 12 7 8 12 34 35 36 34 35 36 37 38 39 37 38 39 6 32 33 6 32 33 3 16 3 16 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 5 32 33 5 32 33 5 32 33 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 17 18 17 18 19 41 19 41 20 42 20 42 1 21 1 21 21 43 21 43 2 20 2 20 2 19 2 19 -177.342 -58.3964 61.8955 56.6559 175.6015 -64.1066 50.2968 -72.6873 166.5552 178.739 55.7549 -65.0026 -168.2939 70.43 -51.8309 63.234 -58.0421 179.6969 -110.2819 11.7043 127.0709 61.1926 -176.8213 -61.4546 -6.1204 176.3803 -177.1406 5.3601 63.6327 -59.331 -174.9551 -55.7507 -178.7144 65.6615 -175.196 61.8403 -53.7838 -63.8962 175.086 58.4901 55.7002 -65.3175 178.0865 175.2737 54.2559 -62.34 177.3197 55.6585 -60.9389 56.5231 -65.1382 178.2644 -62.4358 175.903 59.3055 57.1075 -63.8435 179.5326 -179.6788 59.3703 -57.2536 -64.2332 174.8158 58.192 -57.1169 -179.6413 63.6826 63.9604 -58.564 -175.2401 179.9831 57.4587 -59.2174 -56.0583 65.8763 -177.5138 64.8976 -173.1678 -56.5579 -178.241 -56.3064 60.3035 56.1355 -65.7696 177.5987 178.4485 56.5433 -60.0883 -64.6288 173.466 56.8344 123.7367 -54.2211 -58.7983 123.2439 -178.7244 0.3898 -0.8128 178.3013 178.9022 -0.4271 0.9476 -178.3817 -179.8278 0.1547 1.0493 -178.9682 -0.4088 179.9368 178.9178 -0.7366 0.2253 -179.6447 -179.7571 0.3729 179.8857 -0.244 -0.4587 179.4116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 258 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 43 43 43 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= 15931 NPrTT= 78320 LenC2= 13468 LenP2D= 41871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.69D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00330 0.00415 0.00486 0.00495 0.00537 0.00605 0.00746 0.00784 0.01087 0.01407 0.01710 0.01792 0.01864 0.02083 0.02089 0.02094 0.02097 0.02098 0.02111 0.02120 0.02163 0.02171 0.03633 0.03844 0.03940 0.04104 0.04616 0.04733 0.04805 0.04920 0.05106 0.05208 0.05526 0.05760 0.05893 0.06341 0.06678 0.06819 0.07257 0.07310 0.07619 0.08014 0.08051 0.08061 0.08177 0.08247 0.08401 0.08751 0.09885 0.12020 0.12107 0.13009 0.13630 0.14779 0.15175 0.15634 0.15787 0.15993 0.16000 0.16001 0.16016 0.16026 0.16093 0.16197 0.16859 0.20021 0.20915 0.21964 0.22244 0.22761 0.23006 0.23769 0.24506 0.24819 0.24996 0.25129 0.25481 0.25678 0.26714 0.27245 0.27358 0.28158 0.28287 0.28664 0.28832 0.29527 0.31775 0.32241 0.32456 0.32610 0.32641 0.32822 0.32949 0.32965 0.33047 0.33064 0.33084 0.33146 0.33170 0.33224 0.33310 0.33347 0.33428 0.33520 0.33652 0.33703 0.34281 0.34370 0.34423 0.34590 0.34622 0.35063 0.38464 0.42001 0.42457 0.44679 0.45464 0.45626 0.45989 0.46650 0.48994 0.89879 RFO step: Lambda=-1.52245704D-08. 1 2 0.00098743 0.00000052 0.00000036 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.42518 3.41624 2.40482 2.83812 2.78841 2.79078 2.77853 2.61922 1.92812 2.94447 2.94812 2.97884 2.92031 2.08787 2.09352 2.92226 2.09729 2.09327 2.92477 2.09167 2.09286 2.92473 2.09340 2.09102 2.09887 2.09225 2.08663 2.09255 2.08244 2.11358 2.08951 2.08953 2.11147 2.08163 2.85333 2.67863 2.67905 2.66233 2.06932 2.65928 2.06715 2.66731 2.66850 2.06682 2.04389 2.03935 1.94772 2.13620 2.06202 2.08105 1.92604 1.92023 1.91252 1.86373 1.91733 1.92359 1.95826 1.93611 1.87360 1.94152 1.90505 1.84419 1.95958 1.87443 1.94232 1.89231 1.93280 1.85784 1.93937 1.90740 1.91409 1.90381 1.92247 1.87550 1.93490 1.91666 1.90467 1.92470 1.90482 1.87702 1.94080 1.90566 1.92432 1.90560 1.92159 1.86412 2.00891 1.85476 1.89333 1.90701 1.90200 1.89477 1.93509 2.00179 1.89587 1.88558 1.87242 1.86785 1.89514 1.99872 1.93599 1.87247 1.87372 1.88297 2.13793 2.11464 2.03054 2.14964 2.05295 2.08014 2.09646 2.12319 2.06268 2.10495 2.06546 2.11272 2.06765 2.11509 2.10038 2.09283 2.10920 2.08116 2.11725 2.07455 2.09135 -2.97878 -0.92663 1.19092 0.92619 2.97834 -1.18729 0.92245 -1.21884 2.97577 -2.94453 1.19737 -0.89120 -2.97768 1.21355 -0.92269 0.88725 -1.20470 2.94225 -1.85726 0.25599 2.29040 1.38018 -2.78975 -0.75535 -0.04252 3.11235 3.00222 -0.12610 1.06501 -1.11844 -3.12527 -1.02168 3.07806 1.07123 -3.10757 0.99217 -1.01466 -1.06541 3.13923 1.11229 1.02502 -1.05352 -3.08046 3.10686 1.02832 -0.99862 -3.13397 1.06466 -1.00311 1.03048 -1.05408 -3.12185 -1.01845 -3.10301 1.11241 1.00586 -1.09595 3.13550 -3.09686 1.08452 -0.96722 -1.06863 3.11275 1.06100 -1.00881 -3.14003 1.08968 1.05922 -1.07201 -3.12548 3.09143 0.96021 -1.09326 -0.93784 1.16597 -3.07435 1.16609 -3.01328 -0.97042 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0.00004 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00010 -0.00005 -0.00002 -0.00004 0.00001 0.00004 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00003 -0.00004 -0.00003 0.00000 0.00006 -0.00001 0.00000 -0.00006 0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00077 0.00080 0.00088 0.00064 0.00067 0.00075 0.00034 0.00028 0.00035 0.00041 0.00035 0.00042 0.00074 0.00075 0.00081 0.00058 0.00059 0.00066 0.00103 0.00107 0.00111 0.00110 0.00115 0.00119 -0.00008 -0.00005 -0.00015 -0.00013 0.00016 0.00010 0.00016 0.00005 0.00000 0.00006 0.00004 -0.00002 0.00004 0.00000 -0.00004 0.00002 -0.00007 -0.00011 -0.00004 -0.00007 -0.00010 -0.00004 -0.00062 -0.00074 -0.00072 -0.00044 -0.00056 -0.00054 -0.00047 -0.00058 -0.00056 0.00002 0.00004 0.00001 0.00007 0.00010 0.00006 0.00002 0.00005 0.00001 0.00005 0.00008 0.00005 0.00005 0.00008 0.00005 0.00000 0.00004 0.00001 -0.00005 -0.00004 -0.00003 -0.00006 -0.00004 -0.00003 -0.00005 -0.00003 -0.00002 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00026 0.00017 0.00024 0.00015 0.00000 0.00003 0.00009 0.00013 0.00002 0.00001 -0.00007 -0.00008 0.00001 -0.00008 -0.00003 -0.00011 0.00004 0.00002 0.00005 0.00003 -0.00010 -0.00004 -0.00001 0.00004 0.00003 -0.00003 0.00005 -0.00001 0.00001 -0.00003 0.00005 0.00005 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00005 0.00006 -0.00002 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00012 -0.00007 0.00003 -0.00005 0.00003 0.00001 -0.00013 0.00015 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00003 -0.00002 0.00002 0.00003 -0.00001 -0.00005 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00010 -0.00006 -0.00002 -0.00003 0.00001 0.00004 0.00002 -0.00005 0.00002 0.00000 -0.00003 0.00003 -0.00004 -0.00003 0.00000 0.00005 -0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00081 0.00084 0.00093 0.00069 0.00072 0.00081 0.00033 0.00026 0.00032 0.00039 0.00032 0.00039 0.00068 0.00068 0.00075 0.00054 0.00053 0.00060 0.00094 0.00099 0.00102 0.00100 0.00105 0.00108 -0.00009 -0.00002 -0.00015 -0.00008 0.00017 0.00013 0.00019 0.00006 0.00002 0.00007 0.00006 0.00002 0.00007 0.00000 -0.00004 0.00002 -0.00007 -0.00011 -0.00005 -0.00009 -0.00013 -0.00007 -0.00065 -0.00077 -0.00075 -0.00047 -0.00058 -0.00056 -0.00048 -0.00059 -0.00057 0.00001 0.00003 0.00001 0.00005 0.00007 0.00004 0.00001 0.00003 0.00001 0.00004 0.00007 0.00004 0.00005 0.00008 0.00005 0.00000 0.00003 0.00001 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00024 0.00018 0.00017 0.00011 -0.00001 0.00005 0.00006 0.00012 0.00003 0.00000 -0.00004 -0.00006 0.00002 -0.00007 -0.00004 -0.00012 0.00003 0.00001 0.00005 0.00004 -0.00011 -0.00003 -0.00003 0.00005 0.00004 -0.00003 0.00006 -0.00002 3.42519 3.41621 2.40486 2.83817 2.78842 2.79079 2.77856 2.61920 1.92813 2.94442 2.94817 2.97882 2.92035 2.08788 2.09352 2.92224 2.09727 2.09327 2.92477 2.09166 2.09285 2.92472 2.09340 2.09101 2.09885 2.09226 2.08665 2.09253 2.08243 2.11357 2.08950 2.08954 2.11146 2.08162 2.85329 2.67862 2.67905 2.66236 2.06931 2.65928 2.06714 2.66730 2.66853 2.06681 2.04401 2.03928 1.94775 2.13615 2.06205 2.08106 1.92591 1.92038 1.91251 1.86375 1.91730 1.92359 1.95827 1.93612 1.87359 1.94155 1.90506 1.84415 1.95960 1.87441 1.94234 1.89234 1.93279 1.85779 1.93936 1.90742 1.91409 1.90379 1.92247 1.87551 1.93490 1.91666 1.90471 1.92468 1.90481 1.87702 1.94079 1.90565 1.92433 1.90562 1.92157 1.86413 2.00891 1.85486 1.89328 1.90699 1.90197 1.89478 1.93513 2.00181 1.89583 1.88560 1.87241 1.86782 1.89517 1.99868 1.93596 1.87248 1.87378 1.88296 2.13793 2.11460 2.03058 2.14965 2.05294 2.08015 2.09644 2.12320 2.06269 2.10497 2.06543 2.11274 2.06763 2.11510 2.10040 2.09282 2.10922 2.08115 2.11727 2.07454 2.09134 -2.97798 -0.92579 1.19185 0.92688 2.97907 -1.18648 0.92278 -1.21858 2.97610 -2.94413 1.19769 -0.89082 -2.97700 1.21423 -0.92194 0.88779 -1.20417 2.94284 -1.85632 0.25698 2.29142 1.38117 -2.78871 -0.75426 -0.04261 3.11232 3.00208 -0.12618 1.06518 -1.11831 -3.12509 -1.02162 3.07808 1.07130 -3.10751 0.99219 -1.01459 -1.06541 3.13919 1.11231 1.02495 -1.05363 -3.08051 3.10677 1.02819 -0.99869 -3.13462 1.06389 -1.00386 1.03001 -1.05466 -3.12241 -1.01893 -3.10359 1.11184 1.00587 -1.09591 3.13550 -3.09681 1.08459 -0.96718 -1.06862 3.11278 1.06101 -1.00877 -3.13997 1.08973 1.05926 -1.07193 -3.12543 3.09144 0.96024 -1.09325 -0.93789 1.16594 -3.07437 1.16604 -3.01332 -0.97044 -3.06264 -0.95881 1.08406 0.93779 -1.16605 3.07587 3.06430 0.96045 -1.08081 -1.16064 3.01870 0.97744 2.73583 -0.37320 -0.41891 2.75524 -3.12816 -0.03179 -0.01961 3.07676 3.13425 0.00264 0.02387 -3.10774 3.13255 0.00215 0.03464 -3.09577 -0.01054 3.13272 3.12080 -0.01912 0.01385 -3.11870 -3.13924 0.01139 -3.13997 -0.00720 -0.00003 3.13275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.004738 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.329485e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 20 20 19 21 15 6 13 14 12 15 40 7 8 12 9 22 23 10 24 25 11 26 27 11 28 29 30 31 32 33 34 35 36 37 38 39 16 17 18 19 41 20 42 21 21 43 1.8125 1.8078 1.2726 1.5019 1.4756 1.4768 1.4703 1.386 1.0203 1.5581 1.5601 1.5763 1.5454 1.1049 1.1078 1.5464 1.1098 1.1077 1.5477 1.1069 1.1075 1.5477 1.1078 1.1065 1.1107 1.1072 1.1042 1.1073 1.102 1.1185 1.1057 1.1057 1.1173 1.1015 1.5099 1.4175 1.4177 1.4088 1.095 1.4072 1.0939 1.4115 1.4121 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 13 12 12 15 4 4 4 7 7 8 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 5 5 5 6 6 32 4 4 4 34 34 35 4 4 4 37 37 38 3 3 5 15 15 17 16 16 19 16 16 20 1 1 17 18 18 21 2 2 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 14 14 15 40 40 7 8 12 8 12 12 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 6 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 17 18 18 19 41 41 20 42 42 17 21 21 21 43 43 19 20 20 117.1062 116.8464 111.5961 122.3951 118.145 119.2353 110.3539 110.021 109.5791 106.784 109.8548 110.2137 112.2002 110.9311 107.3495 111.2411 109.1511 105.6644 112.2754 107.3972 111.2867 108.4214 110.7414 106.4463 111.1175 109.286 109.6693 109.0802 110.1494 107.4581 110.8616 109.8163 109.1296 110.2774 109.1383 107.5451 111.1997 109.1863 110.2555 109.1831 110.0988 106.8063 115.1019 106.2699 108.48 109.2635 108.9764 108.5621 110.8723 114.6943 108.6256 108.0359 107.2816 107.02 108.5837 114.5183 110.924 107.2848 107.3565 107.886 122.4945 121.1599 116.3412 123.1655 117.6254 119.1832 120.1182 121.6498 118.1829 120.605 118.3422 121.0502 118.4678 121.1859 120.343 119.9102 120.848 119.2417 121.3092 118.8631 119.8257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 15 15 15 40 40 40 12 12 40 40 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 8 8 8 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 3 3 5 5 15 15 18 18 15 15 17 17 16 16 41 41 16 16 42 42 1 1 17 17 18 18 43 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 8 12 7 8 12 34 35 36 34 35 36 37 38 39 37 38 39 6 32 33 6 32 33 3 16 3 16 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 5 32 33 5 32 33 5 32 33 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 17 18 17 18 19 41 19 41 20 42 20 42 1 21 1 21 21 43 21 43 2 20 2 20 2 19 2 -170.6717 -53.0918 68.2348 53.0667 170.6466 -68.0268 52.8526 -69.8343 170.4992 -168.7089 68.6043 -51.0623 -170.6086 69.5311 -52.8661 50.8359 -69.0245 168.5783 -106.4133 14.6674 131.2303 79.0782 -159.8411 -43.2781 -2.4361 178.3242 172.0147 -7.225 61.0204 -64.0819 -179.065 -58.5377 176.3601 61.377 -178.0505 56.8472 -58.1359 -61.0436 179.8649 63.7297 58.7294 -60.3622 -176.4973 178.0099 58.9184 -57.2167 -179.5633 61.0004 -57.474 59.042 -60.3942 -178.8686 -58.3529 -177.7892 63.7364 57.6316 -62.793 179.6507 -177.4368 62.1386 -55.4177 -61.2281 178.3472 60.791 -57.8005 -179.9107 62.4341 60.6886 -61.4216 -179.0767 177.1261 55.0159 -62.6393 -53.7343 66.8052 -176.1471 66.812 -172.6485 -55.6008 -175.4739 -54.9343 62.1134 53.7298 -66.8116 176.2331 175.5705 55.0291 -61.9262 -66.4997 172.9589 56.0036 156.7376 -21.3931 -24.0118 157.8575 -179.2297 -1.8245 -1.1267 176.2785 179.5777 0.1511 1.3699 -178.0567 179.4807 0.1268 1.9866 -177.3673 -0.6054 179.4911 178.8056 -1.098 0.8001 -178.6865 -179.8638 0.6496 -179.9098 -0.4107 -0.0048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 307.0899999999998 AuxInfo=1/0/N:13,14,11,9,10,18,20,7,8,17,12,16,21,19,15,6,2,1,5,4,3/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,21.1/rA:43ClClO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s5s6;s4;s4;s3s5;s15;s16;s16;s1s17;s18;s2s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.109154 0.000000 6.134414 6.727927 0.000000 8.621984 10.399559 4.839933 0.000000 5.561713 6.722394 2.286584 3.857333 0.000000 7.127835 8.934283 3.876444 1.505855 2.555977 0.000000 6.564137 8.568006 3.694914 2.499343 3.003011 1.551643 0.000000 6.831249 8.884836 4.949482 2.496139 3.058207 1.554129 2.522133 0.000000 7.129620 9.500269 5.181354 3.029922 4.406486 2.558973 1.533833 2.952347 0.000000 7.376881 9.787751 6.138829 3.025750 4.444533 2.559443 2.950026 1.534952 2.519750 0.000000 6.850122 9.459201 6.020897 3.629230 4.715756 3.003456 2.532118 2.533695 1.534548 1.534425 0.000000 6.902071 8.193163 2.810715 2.525720 1.477859 1.572057 2.552447 2.551246 3.931793 3.930823 4.413087 0.000000 9.459251 11.079602 5.648000 1.493558 4.417036 2.514050 3.862316 2.967544 4.389137 3.626194 4.661995 3.032139 0.000000 9.276879 10.848328 4.654279 1.493274 4.397569 2.513045 2.954714 3.859232 3.599031 4.370425 4.637313 3.053748 2.433688 0.000000 5.213255 5.999977 1.219625 4.790192 1.391879 3.560894 3.513291 4.294344 4.966791 5.546745 5.514486 2.496514 5.521536 4.980033 0.000000 3.986376 4.496362 2.400915 6.114244 2.437124 4.753269 4.556764 5.157193 5.844351 6.323947 6.178266 3.827082 6.831132 6.422537 1.504095 0.000000 2.692215 4.000845 3.491139 6.451612 3.047947 4.981725 4.579704 5.082907 5.595429 6.014578 5.694371 4.440718 7.266158 6.944802 2.523314 1.399633 0.000000 4.505374 3.988339 3.028872 7.255536 3.522021 5.974934 5.866951 6.420086 7.205083 7.662625 7.575189 4.843798 7.856189 7.448310 2.498575 1.402031 2.435904 0.000000 1.712596 2.698844 4.691369 7.824791 4.366274 6.341406 5.912277 6.303669 6.811378 7.154294 6.785571 5.797320 8.605184 8.341314 3.796251 2.408805 1.397437 2.792797 0.000000 4.003173 2.693858 4.367936 8.502239 4.715762 7.151048 6.960279 7.425842 8.186980 8.586866 8.426912 6.116269 9.111041 8.768151 3.789455 2.425165 2.818686 1.397332 2.430175 0.000000 2.700895 1.712340 5.043830 8.744357 5.048972 7.299996 6.972427 7.368104 8.009726 8.357076 8.076033 6.510979 9.436709 9.155390 4.287651 2.784045 2.429214 2.412310 1.401268 1.398057 0.000000 7.081195 8.850537 3.340796 2.750009 3.358642 2.198675 1.107864 3.496964 2.177336 3.965661 3.492714 2.810268 4.168798 2.597907 3.535812 4.709829 4.943739 5.902909 6.284527 7.067785 7.224108 0.000000 5.471672 7.502421 3.306293 3.452572 2.581268 2.182318 1.105741 2.794725 2.168295 3.358721 2.805563 2.725407 4.681824 3.941291 2.899958 3.678626 3.533075 5.040128 4.836026 6.029265 5.937699 1.762222 0.000000 5.799343 7.875658 4.709338 3.450282 2.650570 2.184236 2.792157 1.105372 3.355905 2.166082 2.801552 2.727147 3.950275 4.681602 3.839286 4.425719 4.185752 5.697997 5.323611 6.581316 6.414533 3.805897 2.609329 0.000000 7.512619 9.384474 5.475367 2.739434 3.451512 2.200800 3.495723 1.106657 3.963521 2.172359 3.489606 2.813162 2.604041 4.168110 4.808091 5.688992 5.739273 6.835401 6.919414 7.854015 7.883180 4.360765 3.809271 1.769938 0.000000 8.229077 10.538408 5.744379 2.704825 5.059234 2.830710 2.171308 3.365765 1.109672 2.797733 2.171826 4.286197 4.036860 3.118208 5.675845 6.709848 6.593481 8.033398 7.851767 9.096054 9.009694 2.504218 3.083590 4.040698 4.201386 0.000000 7.007863 9.444553 5.444595 4.021564 5.006517 3.513988 2.173967 3.957249 1.104915 3.483658 2.179946 4.721920 5.436279 4.335696 5.312558 6.048007 5.687699 7.389700 6.808892 8.285376 8.026058 2.495632 2.491672 4.182304 5.009797 1.774825 0.000000 7.438221 9.939979 6.950309 4.015805 5.066585 3.515573 3.956044 2.175591 3.483573 1.104615 2.179800 4.722240 4.363002 5.418697 6.223955 6.830289 6.384151 8.145750 7.392210 8.957614 8.616892 5.012098 4.187438 2.492325 2.492193 3.805415 4.331810 0.000000 8.451652 10.806774 6.648587 2.695072 5.090529 2.826892 3.359137 2.170749 2.794502 1.110042 2.171062 4.281376 3.149697 4.008629 6.205362 7.144561 6.964214 8.458959 8.160796 9.468919 9.329808 4.200634 4.039428 3.081307 2.495660 2.613950 3.803746 1.775791 0.000000 5.837141 8.560262 5.892740 4.392559 4.546890 3.437381 2.830843 2.832221 2.178709 2.179237 1.105644 4.600209 5.406275 5.386057 5.241695 5.649145 4.960706 7.044439 5.927715 7.756585 7.267006 3.828142 2.653917 2.649526 3.827734 3.089808 2.498578 2.500795 3.090037 0.000000 7.564430 10.315690 7.063306 4.374838 5.821397 4.000833 3.490116 3.491513 2.176142 2.175868 1.105782 5.471263 5.351950 5.322106 6.595247 7.223326 6.657949 8.624391 7.673341 9.430381 9.002826 4.330637 3.815517 3.811360 4.326040 2.485237 2.520904 2.519272 2.485748 1.767509 0.000000 7.463938 8.542554 2.356438 2.737013 2.119525 2.209336 2.830347 3.519455 4.271926 4.755959 5.068252 1.118255 3.342739 2.667628 2.563888 4.053849 4.875362 4.920867 6.237278 6.278424 6.832261 2.631715 3.116103 3.776090 3.810351 4.495389 4.940006 5.650784 4.970292 5.326189 6.084499 0.000000 7.544522 8.683852 3.604828 2.787428 2.109885 2.213454 3.519980 2.786592 4.756855 4.243266 5.043656 1.111317 2.698871 3.451000 3.243241 4.462284 5.135649 5.320281 6.418307 6.571269 7.037925 3.831728 3.748517 3.047591 2.591098 4.996289 5.649529 4.897610 4.486668 5.283409 6.064764 1.786934 0.000000 9.206728 10.931860 6.087600 2.139250 4.481653 2.702972 4.137146 2.528544 4.538200 3.142235 4.439060 3.302651 1.102538 3.400022 5.742345 6.902964 7.198078 7.962324 8.471172 9.131026 9.350254 4.691223 4.823597 3.489570 1.854404 4.318988 5.636516 3.651762 2.739161 5.115400 5.103480 3.915603 2.841542 0.000000 9.604002 10.931185 5.345587 2.197850 4.254289 2.944857 4.348049 3.551069 5.153977 4.501791 5.515520 2.867686 1.099505 2.719756 5.291899 6.635623 7.259467 7.508138 8.586714 8.800819 9.274605 4.518308 5.054611 4.365227 3.084796 4.895108 6.159474 5.207050 4.170145 6.148437 6.300265 3.020376 2.268007 1.787537 0.000000 10.475756 12.159025 6.569083 2.114086 5.488719 3.433016 4.601478 3.862392 4.887147 4.197797 5.195728 4.074368 1.103341 2.691736 6.540540 7.883348 8.310603 8.908945 9.659626 10.180739 10.511036 4.811474 5.530081 4.910716 3.504323 4.301967 5.899735 4.901838 3.460987 6.069593 5.712046 4.241774 3.766170 1.770742 1.782297 0.000000 10.316976 11.946819 5.717462 2.116883 5.469440 3.436820 3.871498 4.600669 4.201977 4.880092 5.193983 4.084556 2.680272 1.102456 6.079495 7.524946 8.030198 8.540897 9.425508 9.866921 10.255874 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8.608989 8.221770 9.513037 9.343231 4.366629 3.818720 3.799886 4.361514 2.490507 2.549012 2.547484 2.491339 1.780596 0.000000 7.531573 8.669244 2.379807 2.762496 2.071434 2.202850 2.797311 3.525381 4.247984 4.770326 5.073346 1.104195 3.512921 2.801797 2.540636 4.035065 4.881333 4.930754 6.257044 6.296171 6.863087 2.567113 3.097090 3.757440 3.830411 4.460544 4.906194 5.666282 4.979370 5.339789 6.082444 0.000000 7.262636 8.869504 3.706650 2.730851 2.102432 2.201412 3.520254 2.830360 4.765693 4.272542 5.088869 1.107330 2.774630 3.460118 3.265948 4.484823 4.929049 5.606189 6.285214 6.828390 7.119543 3.801229 3.759636 3.158299 2.615598 4.969465 5.659411 4.942359 4.467630 5.364697 6.095410 1.795516 0.000000 9.040095 11.274312 6.311339 2.133147 4.644461 2.774929 4.159480 2.589610 4.461253 3.015399 4.317502 3.493807 1.101981 3.396361 5.911378 7.073340 7.175256 8.349366 8.502049 9.512739 9.581904 4.764126 4.834346 3.625419 2.054281 4.199225 5.565474 3.539635 2.498914 5.047627 4.915602 4.146370 3.067035 0.000000 9.340471 11.143088 5.599780 2.192532 4.298316 2.963972 4.400040 3.513703 5.146548 4.396463 5.451566 2.958104 1.118460 2.842919 5.418306 6.729524 7.138367 7.835210 8.504518 9.096069 9.393789 4.644808 5.094337 4.386588 3.060107 4.864355 6.174227 5.089391 4.011582 6.115708 6.196857 3.252127 2.294017 1.796810 0.000000 10.451790 12.416650 6.678096 2.107624 5.535958 3.458862 4.601458 3.928407 4.830304 4.179141 5.132948 4.134032 1.105719 2.608179 6.609045 7.962001 8.322746 9.104958 9.707784 10.385308 10.657317 4.858335 5.524013 4.999756 3.688607 4.212055 5.844511 4.913004 3.397597 6.038517 5.601865 4.353626 3.806537 1.777898 1.788169 0.000000 10.733746 12.276854 5.869850 2.108185 5.534877 3.457243 3.931760 4.598621 4.185196 4.828205 5.135216 4.128881 2.606214 1.105731 6.208581 7.677200 8.320527 8.620619 9.722717 9.980875 10.478634 3.692271 4.997540 5.523563 4.857490 3.407747 4.923178 5.840338 4.203495 6.041499 5.604630 3.839614 4.298007 3.579082 3.093926 2.283093 0.000000 9.716465 10.944189 4.345018 2.190654 4.290572 2.955349 3.506945 4.392704 4.392096 5.140933 5.446480 2.944508 2.843494 1.117339 4.796479 6.304089 7.127721 7.125941 8.517784 8.516507 9.136840 3.050709 4.368848 5.091597 4.643860 4.012585 5.087183 6.168181 4.853276 6.110799 6.192646 2.323378 3.182925 3.879502 2.798821 3.100044 1.790325 0.000000 9.633640 10.989925 4.593749 2.134559 4.645622 2.772046 2.591729 4.156914 3.017979 4.459469 4.318055 3.486510 3.395940 1.101550 5.048035 6.467704 7.172901 7.340116 8.535857 8.677956 9.212737 2.059489 3.621362 4.831654 4.765888 2.501418 3.546120 5.563616 4.189637 5.050554 4.915889 3.071002 4.100613 4.226374 3.879879 3.579418 1.778415 1.793844 0.000000 4.851916 6.617849 3.229890 4.351316 1.020317 3.037535 3.671844 3.009654 4.940941 4.463962 4.964168 2.149008 4.776046 5.209193 2.084106 2.599593 2.603031 3.942938 3.930264 4.921290 4.917037 4.176893 3.169046 2.411203 3.123992 5.618275 5.595028 4.864713 5.177304 4.713617 6.055655 2.972438 2.416329 4.710369 4.584507 5.872724 6.206920 5.089664 5.449115 0.000000 2.860145 4.966997 4.049654 5.989178 2.702139 4.511806 4.546729 4.163183 5.545113 5.232657 5.334648 4.035664 6.611544 6.854668 2.837752 2.199378 1.095036 3.450209 2.154337 3.919340 3.424785 5.123731 3.612690 3.135807 4.522316 6.484975 5.899115 5.392462 6.203143 4.650697 6.338312 4.730195 4.514988 6.411286 6.597309 7.691225 7.887776 6.868176 6.840778 2.130079 0.000000 5.721101 4.962495 2.524873 7.298021 3.988424 6.155998 5.854300 6.892153 7.244111 8.125035 7.929677 5.047828 8.144744 7.311302 2.663669 2.163073 3.427421 1.093887 3.909377 2.182851 3.439319 5.542973 5.174709 6.298698 7.340467 7.967007 7.309845 8.749142 8.810873 7.522334 8.966847 4.755581 5.690572 8.522862 7.818970 9.075910 8.385081 6.802838 7.097490 4.442358 4.346889 0.000000 4.983011 2.888335 4.928587 9.474533 5.846198 8.175030 7.819618 8.582077 9.065141 9.746494 9.495686 7.154405 10.279716 9.669972 4.685076 3.449219 3.919212 2.180570 3.429482 1.093712 2.167755 7.689147 6.931479 7.761254 9.001098 9.938595 9.028855 10.169318 10.591199 8.849361 10.489783 7.084382 7.725396 10.488808 9.974882 11.281163 10.764495 9.242464 9.434129 5.942584 5.012725 2.532323 0.000000 0.5119497 0.1053504 0.0955913 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= 257 258 258 258 258 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 78320 LenC2= 13359 LenP2D= 41473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.10D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 254 255 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1726.00654913302 -1725.40193341764 0.604615715387 -1726.05816553663 -0.656232118995 -1726.40778776135 -0.349622224719 -1726.43540990559 -0.027622144237 -1726.47021971265 -0.034809807063 -1726.47340957255 -0.003189859902 -1726.47396175072 -0.000552178163 -1726.47402951468 -0.000067763965 -1726.47403264861 -0.000003133931 -1726.47416990539 -0.000137256774 -1726.47417013429 -0.000000228899 -1726.47417010908 0.000000025205 -1726.47417051700 -0.000000407923 -1726.47417057729 -0.000000060283 -1726.47417057886 -0.000000001576 -1726.47417057919 -0.000000000328 -1726.47417057913 0.000000000060 -1726.47417058 18 1.720632683233e+03 -7.979594442096e+03 2.573842220597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.77014108e-01 5.09120644e-02 -1.04904954e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 17 8 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 1 1 1 1 1 1 -0.004303915 0.048632914 0.008083206 -0.047048626 0.014127730 -0.001836168 0.013747787 -0.053809180 0.042979724 -0.002912761 -0.012364563 -0.004839631 0.012665239 -0.005036921 0.006628697 -0.005961053 -0.002885742 -0.002159584 0.000052144 -0.003571445 0.003742218 0.003403136 -0.000878966 -0.001656889 0.003740400 0.000200988 0.006589382 0.004963120 0.004688313 -0.004297110 0.004556440 0.004700534 0.002354518 0.000201669 -0.006525879 -0.000900010 0.007983350 0.013172513 0.006807287 0.006884606 0.013976205 0.004949293 -0.010759589 0.046526284 -0.042141397 0.011534201 -0.004390207 -0.000716449 0.003869266 0.001198487 -0.001741236 -0.001899584 -0.010478999 0.000241166 0.007485839 -0.027400107 -0.003880331 -0.001387896 -0.007970646 -0.001192057 0.024683184 -0.011606933 0.000170053 -0.002906091 0.001735713 -0.001636442 -0.000710132 0.000870035 -0.002098499 -0.002310644 0.001267240 0.001502279 -0.002938341 0.000340101 -0.000142762 -0.001329649 0.000647567 -0.001373875 -0.001346734 0.000332939 0.001739819 -0.000796753 0.001714437 -0.001716421 -0.002293643 -0.000571964 0.000892507 -0.003491040 -0.000129881 -0.000543780 0.000811187 0.000933087 0.000270129 -0.006567917 0.008339960 -0.003767753 0.000040010 0.002577380 0.001404879 0.001595476 -0.002034654 0.000163239 -0.004196765 -0.008121120 -0.002339158 0.001482184 -0.001791857 0.000109396 0.001924426 -0.001302047 -0.001109010 -0.003725026 -0.007311437 -0.003522848 0.002191304 -0.001725266 -0.001649751 -0.006774850 0.002397725 -0.003537798 0.000989557 0.001662399 0.000390351 0.000642417 -0.000311688 0.000210181 -0.001785931 0.000176951 -0.000429368 0.053809180 0.011654438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1726.49594796576 -1726.49596201799 -0.000014052233 -1726.49596198264 0.000000035357 -1726.49596207272 -0.000000090080 -1726.49596208888 -0.000000016167 -1726.49596209205 -0.000000003164 -1726.49596209267 -0.000000000623 -1726.49596209269 -0.000000000017 -1726.49596209 8 1.719761117204e+03 -7.918408116073e+03 2.543796336438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.721527 -100.720945 -18.738850 -14.037813 -13.991245 -10.010571 -9.993235 -9.992472 -9.946820 -9.945783 -9.941031 -9.940612 -9.932209 -9.931455 -9.914341 -9.910397 -9.896193 -9.887326 -9.885772 -9.885155 -9.882449 -9.200443 -9.199858 -7.026567 -7.025976 -7.012383 -7.011882 -7.011809 -7.011144 -0.951999 -0.855925 -0.845935 -0.835166 -0.792004 -0.781485 -0.742938 -0.708924 -0.691799 -0.680572 -0.669710 -0.634411 -0.630100 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74384 1.22400 0.97487 1.00983 1.09279 0.92384 1.80311 1.78460 1.79959 0.22705 0.22879 0.22789 0.93057 0.69175 0.87965 0.94202 0.61731 0.91256 0.74384 1.22400 0.97484 1.00992 1.09339 0.92148 1.78292 1.80173 1.80264 0.22881 0.22721 0.22757 0.67169 0.91247 0.91929 0.57494 0.91803 0.96373 1.13252 0.85919 0.97122 0.86715 1.28011 1.02721 1.06872 0.43871 0.30203 0.32775 1.15932 0.83101 0.81599 0.78671 0.99402 1.08400 0.94702 0.18814 0.27565 0.08800 1.15916 0.83111 0.82167 0.72372 0.96926 1.09073 1.04843 0.14611 0.35911 0.23823 1.17447 0.81396 0.73138 0.49840 0.77721 0.85478 0.88807 -0.15578 -0.05174 -0.05403 1.17427 0.81413 0.71981 0.66811 0.90016 0.90581 0.86019 0.18741 0.16868 0.10162 1.17429 0.81413 0.72029 0.66309 0.89578 0.86379 0.89832 0.21710 0.08562 0.18504 1.17428 0.81422 0.72078 0.64041 0.90649 0.85646 0.89504 0.17535 0.05425 0.15579 1.17429 0.81423 0.72177 0.63685 0.90205 0.88706 0.86703 0.17760 0.11570 0.08906 1.17431 0.81427 0.72348 0.62219 0.91057 0.88098 0.85843 0.19582 0.13871 0.07703 1.17430 0.81411 0.72558 0.69429 0.75594 0.93161 0.95205 0.04080 0.15677 0.25499 1.17427 0.81433 0.73133 0.70221 0.91389 0.94166 0.82480 0.21138 0.21867 0.11862 1.17427 0.81433 0.73115 0.70614 0.93195 0.84935 0.90003 0.21873 0.14761 0.17584 1.17450 0.81403 0.78809 0.23897 0.88849 0.80648 0.80289 0.09657 0.13228 0.09776 1.17437 0.81389 0.75530 0.46798 0.90609 0.88896 0.80712 -0.07068 -0.21712 0.14768 1.17435 0.81397 0.74873 0.55221 0.91009 0.90940 0.80351 0.10889 0.09493 0.22429 1.17439 0.81402 0.75573 0.56106 0.90568 0.92571 0.77801 0.04883 0.20320 0.20178 1.17445 0.81391 0.74067 0.67580 0.93550 0.77658 0.83498 -0.04973 -0.00945 0.18796 1.17438 0.81407 0.75453 0.52503 0.94359 0.87802 0.79394 0.08902 0.02786 0.20031 1.17446 0.81394 0.74502 0.66037 0.77691 0.91216 0.85460 -0.06321 0.03382 0.19393 0.51592 0.26058 0.51390 0.27977 0.51433 0.29626 0.51672 0.28262 0.51243 0.27186 0.51470 0.29502 0.51490 0.29841 0.51205 0.26868 0.51386 0.30117 0.51542 0.28324 0.50785 0.23091 0.51496 0.25611 0.51609 0.24714 0.51130 0.29467 0.51271 0.26812 0.51299 0.27376 0.51113 0.28820 0.51535 0.24058 0.49812 0.19456 0.51175 0.23958 0.50771 0.20770 0.51007 0.22649 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 39 40 41 42 43 Cl Cl O 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 H H H H H H -0.014065 0.001501 -0.274600 -0.169854 -0.387540 0.523284 -0.500197 -0.517455 -0.393085 -0.385636 -0.395770 -0.500440 -0.651164 -0.649385 0.159942 0.326407 -0.340366 -0.368431 -0.080694 -0.200744 -0.101997 0.223498 0.206330 0.189412 0.200665 0.215706 0.190273 0.186689 0.219267 0.184974 0.201335 0.261237 0.228927 0.236765 0.194020 0.219165 0.213252 0.200676 0.244069 0.307318 0.248676 0.284584 0.263449 0.00000 9.49169328e-01 -1.56011718e-02 -8.20376011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4125 -0.0397 -2.0852 3.1890 -143.1559 -145.0790 -139.8428 4.8046 -5.5767 2.1355 -0.4633 -2.3864 2.8497 4.8046 -5.5767 2.1355 244.9600 -62.3661 33.3185 63.5364 -92.6019 29.0455 71.5403 -20.3090 9.3377 4.4497 -11811.6127 -2101.6271 -899.2150 450.6265 -305.0763 344.6636 100.9898 -152.9614 103.3496 -2240.0829 -2096.8100 -504.4103 1.5275 -65.4126 108.4303 0 -1726.4959621 8.765E-9 7.364E-6 -0.3444559,-1.7742508,2.1187067,3.572134,-4.1461041,1.5876985 C01 [X(C16H22Cl2N2O1)] 0.9491693 -0.0156012 -0.820376 @ 0.000001250 -0.000000371 0.000003923 0.000005074 -0.000005850 0.000005743 0.000003722 -0.000018676 0.000005131 0.000007679 -0.000010923 0.000009494 -0.000009385 0.000008948 -0.000008663 -0.000013015 0.000006133 0.000003532 0.000007269 -0.000005376 -0.000017699 -0.000012733 0.000022168 0.000008703 0.000002046 0.000000207 0.000004295 -0.000001783 -0.000007188 -0.000001217 -0.000008421 -0.000000981 0.000000330 -0.000000835 0.000000223 0.000014087 0.000002568 0.000006953 -0.000008040 -0.000001873 -0.000005151 0.000001520 0.000002834 0.000024490 -0.000000222 -0.000007275 -0.000017236 -0.000002901 0.000018476 0.000012531 0.000001534 0.000012156 0.000003142 0.000000434 -0.000015632 -0.000005204 0.000011925 -0.000014115 -0.000015281 0.000004792 -0.000003313 0.000010635 -0.000016014 -0.000000102 -0.000007779 -0.000000970 -0.000001647 -0.000007287 -0.000000502 0.000005735 -0.000001216 -0.000002010 -0.000002942 0.000009224 0.000002217 0.000002041 0.000000384 0.000002260 0.000000598 -0.000006143 0.000001226 -0.000001026 0.000004296 0.000006516 -0.000001787 0.000002576 0.000002462 0.000002817 -0.000002983 0.000007403 0.000001519 0.000001644 0.000006553 0.000007087 -0.000007401 -0.000008328 -0.000004008 0.000008727 -0.000000082 0.000005609 0.000000685 -0.000000970 0.000005920 0.000007553 -0.000001699 -0.000002978 0.000004087 -0.000000846 0.000004804 0.000000693 -0.000003463 0.000002341 0.000003474 -0.000006480 -0.000004073 -0.000000994 -0.000007125 0.000000380 -0.000002064 -0.000007932 -0.000000076 -0.000004839 0.000000943 0.000001959 -0.000003514 -0.000006847 0.000003136 -0.000002316 -0.000003013 307.0899999999998 AuxInfo=1/0/N:13,14,11,9,10,18,20,7,8,17,12,16,21,19,15,6,2,1,5,4,3/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,21.1/rA:43ClClO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s5s6;s4;s4;s3s5;s15;s16;s16;s1s17;s18;s2s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000187760 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H22Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.0899999999998 0 1 AuxInfo=1/0/N:13,14,11,9,10,18,20,7,8,17,12,16,21,19,15,6,2,1,5,4,3/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,21.1/rA:43ClClO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s5s6;s4;s4;s3s5;s15;s16;s16;s1s17;s18;s2s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5973.inp" -scrdir="/scratch/" chk=000187760-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 000187760 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 35 35 16 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 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 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 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| 0.000558 0.000109 0.119260 0.025612 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.290299e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1928.3546988811 270 616 270 87 87 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 43 43 43 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 0 0 0 0 0 307.0899999999998 AuxInfo=1/0/N:13,14,11,9,10,18,20,7,8,17,12,16,21,19,15,6,2,1,5,4,3/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,21.1/rA:43ClClO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s5s6;s4;s4;s3s5;s15;s16;s16;s1s17;s18;s2s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289548 0.000000 6.450110 6.850616 0.000000 8.806980 10.636813 4.858873 0.000000 5.496644 6.924367 2.331446 3.853752 0.000000 7.327975 9.184723 3.862256 1.501868 2.571617 0.000000 7.232272 8.890589 3.609943 2.512229 3.059754 1.558145 0.000000 6.766844 9.102834 4.913945 2.508741 3.061607 1.560076 2.503103 0.000000 8.019174 9.912040 5.093230 3.029330 4.490258 2.575959 1.545359 2.961170 0.000000 7.597242 10.110148 6.108092 3.026819 4.494371 2.579559 2.965994 1.546393 2.554069 0.000000 7.585136 9.908330 5.970218 3.618823 4.825563 3.029993 2.550884 2.547804 1.547722 1.547699 0.000000 6.876813 8.386687 2.862785 2.515378 1.470335 1.576332 2.565354 2.572563 3.956545 3.963321 4.464456 0.000000 9.368679 11.341637 5.812916 1.475562 4.485201 2.540154 3.876042 2.982671 4.335847 3.542000 4.576565 3.128497 0.000000 9.703359 11.177991 4.791341 1.476816 4.484764 2.537690 2.984153 3.873232 3.544372 4.333795 4.576818 3.122742 2.441798 0.000000 5.346432 6.148674 1.272574 4.800219 1.386029 3.557415 3.525672 4.249544 4.998204 5.545710 5.558857 2.503322 5.622373 5.111966 0.000000 4.105355 4.640745 2.426470 6.154073 2.461330 4.793454 4.647536 5.147029 5.973766 6.381032 6.319567 3.849372 6.930263 6.578336 1.509920 0.000000 2.775695 4.123037 3.692432 6.560509 2.944533 5.099154 5.013019 5.018693 6.138597 6.146938 6.139315 4.396013 7.247968 7.245479 2.575030 1.417470 0.000000 4.627954 4.095841 2.863789 7.297680 3.708363 6.016976 5.748417 6.516625 7.082876 7.734694 7.569243 4.982863 8.109730 7.523331 2.504967 1.417693 2.445157 0.000000 1.812528 2.812898 4.853861 7.956956 4.338676 6.485225 6.324296 6.301009 7.354555 7.337780 7.263996 5.797896 8.626585 8.644699 3.855894 2.449118 1.408842 2.815847 0.000000 4.125564 2.779704 4.260511 8.574936 4.890055 7.229622 6.923501 7.548685 8.161130 8.711462 8.508304 6.254697 9.361446 8.879257 3.811864 2.453881 2.825574 1.407228 2.443150 0.000000 2.815501 1.807796 5.086168 8.866268 5.144772 7.432093 7.173839 7.458490 8.284187 8.540243 8.377165 6.598946 9.591947 9.379448 4.341762 2.833167 2.446683 2.440513 1.411482 1.412108 0.000000 7.802518 9.091732 3.187289 2.811430 3.356919 2.208739 1.104854 3.485442 2.201362 4.001265 3.518792 2.789438 4.241897 2.706937 3.499747 4.742608 5.386602 5.639802 6.687534 6.895231 7.352834 0.000000 6.204852 7.848831 3.243267 3.448304 2.658214 2.164399 1.107843 2.703103 2.176864 3.311351 2.794352 2.745230 4.684827 4.001961 2.933832 3.799728 4.047044 4.928843 5.303296 6.005665 6.166671 1.763232 0.000000 5.673900 8.083774 4.619934 3.448341 2.670620 2.168168 2.696051 1.109839 3.293102 2.169736 2.775481 2.762083 4.007403 4.684759 3.756905 4.385053 4.057840 5.786889 5.279208 6.700571 6.489141 3.698182 2.420332 0.000000 7.037927 9.453936 5.442030 2.810661 3.365858 2.217113 3.490388 1.107709 3.999557 2.198098 3.515201 2.807934 2.706179 4.243187 4.703266 5.574980 5.399380 6.950746 6.652004 7.962229 7.834815 4.371255 3.707657 1.776197 0.000000 9.045515 10.921226 5.655582 2.696160 5.110843 2.835998 2.177886 3.385298 1.106863 2.843372 2.177290 4.285746 3.953084 3.009379 5.691947 6.814866 7.076704 7.903097 8.342930 9.055929 9.254959 2.547181 3.089553 3.997498 4.269183 0.000000 8.186746 9.893674 5.324650 4.030095 5.097081 3.530169 2.183304 3.956254 1.107495 3.514103 2.191550 4.745516 5.394277 4.297346 5.347099 6.196218 6.386867 7.175195 7.501412 8.185648 8.334812 2.510773 2.514592 4.094679 5.031620 1.785278 0.000000 7.471328 10.231983 6.910308 4.026245 5.104268 3.534972 3.962882 2.186317 3.515464 1.107779 2.193383 4.755494 4.292103 5.391335 6.200941 6.855389 6.402482 8.245064 7.475457 9.103476 8.766502 5.034932 4.117592 2.511957 2.505383 3.858436 4.356518 0.000000 8.652311 11.107848 6.623798 2.687557 5.109931 2.834083 3.384592 2.176510 2.841418 1.106518 2.177768 4.286890 3.003312 3.944063 6.197721 7.188628 7.081132 8.517363 8.324629 9.576196 9.493458 4.265124 4.008136 3.083709 2.542944 2.683741 3.856653 1.786224 0.000000 6.671433 9.045091 5.840676 4.393068 4.687304 3.471954 2.843546 2.839507 2.181492 2.181431 1.110671 4.673428 5.356775 5.358097 5.297711 5.812184 5.462567 7.047693 6.466447 7.853243 7.601806 3.830851 2.634510 2.611762 3.825851 3.089455 2.488309 2.490960 3.089880 0.000000 8.425097 10.815975 7.008349 4.349581 5.931458 4.020356 3.512001 3.508886 2.192667 2.190638 1.107171 5.513976 5.221819 5.222156 6.645881 7.381928 7.158289 8.608989 8.221770 9.513037 9.343232 4.366629 3.818720 3.799886 4.361514 2.490507 2.549013 2.547484 2.491339 1.780596 0.000000 7.531574 8.669244 2.379808 2.762495 2.071435 2.202850 2.797311 3.525381 4.247983 4.770327 5.073346 1.104195 3.512922 2.801797 2.540637 4.035066 4.881333 4.930755 6.257044 6.296171 6.863088 2.567113 3.097090 3.757440 3.830411 4.460545 4.906194 5.666282 4.979370 5.339789 6.082445 0.000000 7.262636 8.869503 3.706651 2.730851 2.102432 2.201411 3.520254 2.830360 4.765693 4.272542 5.088869 1.107330 2.774630 3.460118 3.265948 4.484823 4.929049 5.606190 6.285214 6.828390 7.119543 3.801229 3.759637 3.158299 2.615598 4.969465 5.659411 4.942358 4.467630 5.364697 6.095410 1.795517 0.000000 9.040096 11.274312 6.311340 2.133147 4.644462 2.774929 4.159480 2.589610 4.461253 3.015399 4.317502 3.493807 1.101981 3.396361 5.911378 7.073341 7.175256 8.349367 8.502049 9.512740 9.581904 4.764126 4.834346 3.625419 2.054282 4.199225 5.565474 3.539634 2.498913 5.047626 4.915602 4.146371 3.067036 0.000000 9.340471 11.143087 5.599780 2.192531 4.298316 2.963971 4.400039 3.513702 5.146547 4.396463 5.451566 2.958103 1.118460 2.842919 5.418306 6.729523 7.138366 7.835210 8.504518 9.096069 9.393789 4.644808 5.094337 4.386588 3.060107 4.864355 6.174226 5.089390 4.011582 6.115708 6.196856 3.252126 2.294017 1.796810 0.000000 10.451790 12.416650 6.678097 2.107625 5.535959 3.458862 4.601458 3.928407 4.830304 4.179141 5.132948 4.134032 1.105720 2.608179 6.609045 7.962002 8.322747 9.104959 9.707784 10.385309 10.657317 4.858336 5.524013 4.999757 3.688608 4.212055 5.844512 4.913004 3.397597 6.038517 5.601865 4.353626 3.806538 1.777899 1.788169 0.000000 10.733746 12.276854 5.869851 2.108185 5.534878 3.457244 3.931759 4.598621 4.185196 4.828205 5.135216 4.128882 2.606214 1.105732 6.208582 7.677200 8.320527 8.620620 9.722717 9.980875 10.478635 3.692272 4.997540 5.523563 4.857491 3.407747 4.923178 5.840338 4.203495 6.041499 5.604630 3.839615 4.298007 3.579082 3.093926 2.283093 0.000000 9.716465 10.944189 4.345019 2.190654 4.290572 2.955349 3.506945 4.392704 4.392096 5.140933 5.446481 2.944508 2.843495 1.117339 4.796479 6.304089 7.127721 7.125941 8.517784 8.516507 9.136840 3.050709 4.368848 5.091598 4.643861 4.012585 5.087182 6.168181 4.853276 6.110799 6.192647 2.323378 3.182925 3.879502 2.798821 3.100045 1.790326 0.000000 9.633640 10.989925 4.593750 2.134559 4.645623 2.772047 2.591729 4.156914 3.017979 4.459470 4.318055 3.486510 3.395941 1.101550 5.048035 6.467705 7.172901 7.340116 8.535857 8.677956 9.212737 2.059489 3.621362 4.831654 4.765889 2.501418 3.546119 5.563615 4.189637 5.050554 4.915889 3.071003 4.100613 4.226375 3.879879 3.579418 1.778416 1.793844 0.000000 4.851917 6.617849 3.229890 4.351315 1.020317 3.037535 3.671843 3.009654 4.940940 4.463962 4.964168 2.149009 4.776046 5.209193 2.084106 2.599593 2.603031 3.942939 3.930264 4.921290 4.917037 4.176893 3.169046 2.411202 3.123992 5.618275 5.595028 4.864712 5.177304 4.713616 6.055655 2.972439 2.416329 4.710369 4.584506 5.872725 6.206920 5.089664 5.449115 0.000000 2.860145 4.966997 4.049654 5.989178 2.702138 4.511805 4.546730 4.163184 5.545113 5.232658 5.334648 4.035664 6.611545 6.854668 2.837751 2.199378 1.095036 3.450208 2.154336 3.919339 3.424785 5.123731 3.612691 3.135807 4.522316 6.484976 5.899115 5.392462 6.203143 4.650697 6.338312 4.730195 4.514988 6.411287 6.597308 7.691225 7.887776 6.868176 6.840778 2.130079 0.000000 5.721101 4.962495 2.524873 7.298020 3.988424 6.155998 5.854301 6.892153 7.244111 8.125035 7.929677 5.047828 8.144744 7.311302 2.663669 2.163072 3.427422 1.093887 3.909376 2.182851 3.439319 5.542973 5.174709 6.298698 7.340467 7.967008 7.309845 8.749142 8.810873 7.522335 8.966848 4.755581 5.690572 8.522863 7.818970 9.075910 8.385081 6.802838 7.097491 4.442358 4.346888 0.000000 4.983011 2.888335 4.928587 9.474533 5.846198 8.175031 7.819619 8.582077 9.065141 9.746495 9.495686 7.154406 10.279717 9.669972 4.685077 3.449219 3.919212 2.180570 3.429483 1.093713 2.167755 7.689147 6.931480 7.761255 9.001099 9.938596 9.028855 10.169318 10.591199 8.849361 10.489784 7.084383 7.725397 10.488809 9.974882 11.281163 10.764496 9.242464 9.434130 5.942585 5.012725 2.532323 0.000000 C16H22Cl2N2O 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 0 0 0 0 0 307.0899999999998 AuxInfo=1/0/N:13,14,11,9,10,18,20,7,8,17,12,16,21,19,15,6,2,1,5,4,3/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,21.1/rA:43ClClO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s5s6;s4;s4;s3s5;s15;s16;s16;s1s17;s18;s2s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5119497 0.1053504 0.0955913 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= 15931 NPrTT= 78320 LenC2= 13359 LenP2D= 41473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.10D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 254 255 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1726.04163234775 -1725.32838995067 0.713242397084 -1726.03233017347 -0.703940222797 -1726.45556606978 -0.423235896310 -1726.46649412396 -0.010928054184 -1726.49336335130 -0.026869227342 -1726.49496087377 -0.001597522465 -1726.49537468392 -0.000413810152 -1726.49543085124 -0.000056167326 -1726.49543658653 -0.000005735288 -1726.49591286584 -0.000476279306 -1726.49590885190 0.000004013934 -1726.49591427611 -0.000005424205 -1726.49591422080 0.000000055314 -1726.49591442207 -0.000000201270 -1726.49591443315 -0.000000011083 -1726.49591443400 -0.000000000854 -1726.49591443411 -0.000000000106 -1726.49591443404 0.000000000066 -1726.49591443 19 1.719761584156e+03 -7.918408991078e+03 2.543796793607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213230. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 6.10D+02 1.43D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.16D+02 2.54D+00. 129 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 5.35D-01 1.38D-01. 129 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 9.65D-04 3.20D-03. 78 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.53D-07 3.74D-05. 9 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.70D-11 2.92D-07. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 3.22D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 605 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.551 -11.255 206.151 -14.489 -15.767 143.287 489.333 -28.362 397.469 -29.445 -64.699 245.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4498.300S 2017-10-11T19:18:23.000+02:00 -100.72152 -100.72094 -18.73885 -14.03780 -13.99122 -10.01056 -9.99323 -9.99247 -9.94682 -9.94578 -9.94101 -9.94061 -9.93221 -9.93146 -9.91435 -9.91039 -9.89617 -9.88732 -9.88577 -9.88515 -9.88245 -9.20043 -9.19986 -7.02656 -7.02597 -7.01237 -7.01188 -7.01180 -7.01114 -0.95200 -0.85592 -0.84593 -0.83516 -0.79200 -0.78148 -0.74294 -0.70892 -0.69180 -0.68057 -0.66970 -0.63441 -0.63010 -0.59075 -0.58199 -0.56684 -0.54996 -0.53449 -0.51802 -0.50280 -0.47871 -0.45876 -0.45364 -0.43905 -0.42632 -0.42108 -0.41661 -0.41192 -0.40716 -0.39581 -0.38522 -0.38218 -0.37805 -0.36865 -0.36729 -0.36320 -0.34924 -0.34739 -0.34103 -0.33808 -0.33539 -0.33241 -0.31579 -0.31159 -0.31037 -0.30864 -0.30025 -0.29418 -0.29069 -0.27476 -0.27235 -0.26617 -0.25346 -0.24972 -0.23559 -0.22614 -0.21229 -0.15825 -0.08886 -0.06873 -0.05524 -0.00619 0.00445 0.03612 0.06936 0.07479 0.08173 0.08545 0.09092 0.10404 0.10687 0.11064 0.11731 0.12064 0.12481 0.12988 0.13590 0.13902 0.14212 0.14970 0.15378 0.15867 0.16156 0.16556 0.17360 0.17796 0.17968 0.18635 0.18823 0.19479 0.19827 0.20466 0.20986 0.21713 0.22369 0.22896 0.23136 0.23642 0.24468 0.24853 0.25324 0.26112 0.26304 0.27382 0.27650 0.28644 0.29770 0.30045 0.31003 0.31835 0.31992 0.32600 0.33177 0.33527 0.33841 0.34455 0.34903 0.35419 0.35693 0.36127 0.36299 0.36819 0.37306 0.38473 0.38786 0.39131 0.39540 0.40451 0.40975 0.41298 0.42524 0.43223 0.44044 0.45251 0.45568 0.46428 0.48331 0.48874 0.49531 0.49927 0.50694 0.51831 0.52518 0.52821 0.53627 0.55422 0.56585 0.59002 0.59826 0.60332 0.62228 0.63972 0.65437 0.66058 0.66870 0.68586 0.70046 0.70587 0.71849 0.73047 0.75561 0.77766 0.79127 0.79397 0.80720 0.82290 0.84224 0.87394 0.88813 0.89879 0.89992 0.90518 0.91282 0.92397 0.93431 0.93876 0.95516 0.97195 0.98876 1.00814 1.01857 1.02592 1.03673 1.04848 1.04923 1.06237 1.09396 1.10275 1.11259 1.12194 1.12523 1.14689 1.15917 1.16206 1.18089 1.19142 1.20888 1.21287 1.22139 1.23669 1.25703 1.28891 1.29535 1.30664 1.31884 1.38664 1.41048 1.42376 1.48694 1.51816 1.55495 1.72184 5.84091 5.84367 5.87761 5.88235 5.90594 5.94197 8.73897 8.89382 22.24604 22.46482 22.47368 22.53608 22.54814 22.57494 22.59935 22.60478 22.62536 22.63736 22.66077 22.66404 22.67986 22.69164 22.70666 22.75769 31.50528 31.55962 41.56834 217.63548 217.80690 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 39 40 41 42 43 Cl Cl O 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 H H H H H H -0.014055 0.001483 -0.274681 -0.169990 -0.387616 0.524037 -0.500626 -0.517154 -0.392796 -0.385872 -0.395799 -0.500769 -0.651419 -0.649368 0.160265 0.326264 -0.340230 -0.368523 -0.080707 -0.200769 -0.101994 0.223589 0.206369 0.189316 0.200537 0.215656 0.190241 0.186700 0.219270 0.184987 0.201338 0.261221 0.228986 0.236816 0.194043 0.219204 0.213231 0.200666 0.244071 0.307315 0.248666 0.284643 0.263455 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 Cl Cl O N N C C C C C C C C C C C C C C C C -0.014055 0.001483 -0.274681 -0.169990 -0.080301 0.524037 -0.070669 -0.127301 0.013100 0.020098 -0.009474 -0.010562 -0.001356 0.008600 0.160265 0.326264 -0.091564 -0.083881 -0.080707 0.062687 -0.101994 0.00000 9.25191039e-01 1.87438801e-01 -8.26743739e-01 3.11551454e+02 -1.12550401e+01 2.06151080e+02 -1.44894548e+01 -1.57671226e+01 1.43287273e+02 -7.9167 -4.2058 -0.0024 -0.0021 0.0006 7.5673 19.8136 23.1268 30.4464 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2286 21.8515 24.1454 53.7050 68.8337 81.9370 103.7152 124.5371 150.5621 160.3753 174.3383 175.7580 184.0671 206.8863 224.4075 230.9394 282.5479 285.1734 303.7133 318.1928 340.5448 363.0453 368.7804 414.4607 420.3478 425.8557 435.2555 450.5703 477.6791 502.3462 512.9484 528.0489 555.2496 561.1601 592.7420 657.4821 660.5873 685.5154 722.7105 733.5722 781.5033 791.7506 818.5170 842.1074 844.1378 879.9018 884.9565 887.6897 923.1501 953.1166 971.6379 978.9139 987.7868 1001.5100 1021.9640 1040.3714 1047.2307 1078.7889 1081.2931 1088.0935 1099.0977 1119.6193 1130.8337 1135.8751 1136.7570 1148.6277 1157.0287 1182.5420 1229.7164 1234.9403 1254.8246 1258.1959 1263.2503 1266.8342 1279.1057 1304.6949 1323.8158 1340.1862 1341.2875 1343.5543 1345.7107 1358.5473 1362.3034 1379.5653 1417.9309 1440.5695 1445.6135 1451.2921 1452.1175 1459.2277 1460.6544 1468.4852 1475.6034 1478.5240 1482.5095 1495.8977 1496.7724 1499.5115 1554.8399 1591.2883 1598.5508 2862.9211 2878.8676 2959.1820 2962.9192 2984.8155 2985.2818 2991.4480 2993.0420 3015.3212 3019.0875 3022.4650 3026.5749 3042.2349 3048.8733 3056.1425 3068.7028 3087.1414 3095.1655 3147.5351 3160.5417 3178.3882 3561.1849 4.2051 5.6749 7.3180 6.6430 2.2744 7.5459 5.3612 3.0590 3.8812 4.0993 1.7620 1.3834 21.3424 1.2524 5.4667 4.7801 4.3923 3.2996 2.5266 3.8171 4.4558 2.3287 4.2709 3.1649 2.7548 2.6399 3.0066 2.9770 2.4557 3.0156 4.1219 2.5583 2.4236 2.3174 2.1653 5.9482 3.9577 5.3384 4.7093 3.6158 1.5693 2.1545 3.3696 1.3904 2.6444 1.5847 2.3192 1.9698 1.4441 2.5259 2.0183 1.3620 2.1940 5.2953 3.7492 1.4775 2.0219 1.3724 2.9243 1.2448 1.4629 1.9883 1.6090 1.7182 1.8558 2.2409 2.5565 1.7894 2.0113 1.6317 1.4342 1.5047 1.3609 1.7229 1.8928 1.4010 1.6814 1.3713 1.4080 1.3929 1.4398 3.8480 1.4372 5.7634 1.1357 1.1488 1.1916 1.3338 1.4892 1.0745 1.0846 1.0956 1.0757 1.0620 1.1112 1.0597 1.1711 1.5550 8.0523 6.5565 7.5994 1.0575 1.0580 1.0633 1.0606 1.0635 1.0600 1.0614 1.0642 1.0947 1.0771 1.0760 1.0955 1.1005 1.1005 1.1013 1.0999 1.0962 1.0960 1.0915 1.0887 1.0973 1.0772 0.0008 0.0016 0.0025 0.0113 0.0063 0.0298 0.0340 0.0280 0.0518 0.0621 0.0316 0.0252 0.4260 0.0316 0.1622 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