Gaussian 09 GINC-KIMIK2021 CBGUSER 000188014 EM64L-G09RevD.01 26-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 428.3787609999999 0 1 AuxInfo=1/0/N:19,20,15,16,12,13,22,18,17,14,21,23,2,1,3,4,5,11,10,9,7,8,6/E:(1,2)(3,4)(5,6)(15,16,17)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,18.2,20.1,23.4/rA:39ClClClClClP4OOO1NN2CCC3CCC3C3CCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;;s7;s8;s10;s12;s13;s1s14;s2s14;s15;s16;s11s17;s11s18;s3s4s5s21;s10;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23511.inp" -scrdir="/scratch/" chk=000188014.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 000188014 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 35 35 35 35 35 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 6 6 6 7 8 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 21 22 17 18 23 23 23 7 8 9 10 12 13 14 24 21 22 15 25 26 16 27 28 17 18 19 29 30 20 31 32 21 22 33 34 35 36 37 38 23 39 1.6999 1.7051 1.7662 1.7516 1.7688 1.6398 1.6277 1.4705 1.7839 1.4655 1.4584 1.4157 1.0469 1.3598 1.3502 1.5272 1.1069 1.1078 1.5281 1.1054 1.1098 1.4204 1.4159 1.523 1.1111 1.1086 1.5242 1.1136 1.1092 1.4097 1.4057 1.0964 1.0979 1.0969 1.0967 1.0974 1.0966 1.5102 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 9 6 6 6 6 14 21 7 7 7 15 15 25 8 8 8 16 16 27 10 10 17 12 12 12 19 19 29 13 13 13 20 20 31 1 1 14 2 2 14 15 15 15 33 33 34 16 16 16 36 36 37 11 11 17 11 11 18 3 3 3 4 4 5 6 6 6 6 6 6 7 8 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 8 9 10 9 10 10 12 13 14 24 24 22 15 25 26 25 26 26 16 27 28 27 28 28 17 18 18 19 29 30 29 30 30 20 31 32 31 32 32 14 21 21 14 22 22 33 34 35 34 35 35 36 37 38 37 38 38 17 23 23 18 39 39 4 5 21 5 21 21 105.5091 116.9558 102.5283 113.9413 101.7115 114.4336 115.864 119.291 120.2914 113.8239 112.3362 118.4761 104.1129 104.7953 112.5684 112.4763 112.8523 109.6785 110.3148 111.1042 100.333 112.9258 112.0755 109.4121 121.8345 121.5225 116.4919 111.0264 109.0892 110.2153 110.7921 110.5754 104.9691 110.5903 110.6317 109.6176 109.995 110.5063 105.3816 121.3946 119.1653 119.4101 120.6393 118.667 120.6937 112.03 110.7917 111.9564 107.139 107.6096 107.0481 111.8717 110.8588 111.9859 107.1063 107.676 107.0814 122.8328 115.9692 121.1911 122.062 116.6269 121.3104 107.4884 108.0008 110.0595 107.3151 113.8365 109.9357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 7 9 10 7 7 8 8 9 9 6 6 6 6 6 6 6 6 24 24 22 22 21 21 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 10 10 18 18 10 10 17 17 12 12 12 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 1 1 14 14 2 2 14 14 11 11 11 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 10 10 10 10 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 7 7 7 8 8 8 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 14 21 21 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 12 12 12 13 13 13 14 24 14 24 14 24 15 25 26 16 27 28 17 18 17 18 17 23 18 39 19 29 30 19 29 30 19 29 30 20 31 32 20 31 32 20 31 32 1 21 1 21 2 22 2 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 11 23 11 23 11 39 11 39 3 4 5 3 4 5 -129.4539 -1.6045 124.4377 -48.4392 -178.0766 58.265 -40.2345 -177.8858 -149.2487 73.1 87.4271 -50.2243 -136.4106 105.287 -13.8531 80.9814 -45.0422 -160.6684 77.0083 -107.618 -144.7683 30.6054 -0.5464 178.5058 0.9952 -179.2982 -174.6825 -52.3077 62.4451 -61.7914 60.5835 175.3362 62.9467 -174.6785 -59.9257 168.0571 -69.819 45.9719 -66.9515 55.1724 170.9632 57.1695 179.2934 -64.9158 -0.3632 177.627 -175.9573 2.0329 2.793 -177.2383 178.402 -1.6293 60.8572 -179.5597 -60.1406 -60.5242 59.0589 178.478 -176.4784 -56.8953 62.5238 59.7494 179.2313 -61.2424 -62.7472 56.7347 176.2611 -178.6883 -59.2064 60.3199 177.0212 -1.9827 -1.0142 179.982 -179.9071 0.3999 0.1236 -179.5694 -119.7669 0.9689 121.391 59.3021 -179.9621 -59.5401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 234 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 39 39 39 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= 18915 NPrTT= 89778 LenC2= 15641 LenP2D= 45060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.01D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.00425 0.00431 0.00461 0.00470 0.00918 0.01165 0.01214 0.01317 0.01544 0.01753 0.01818 0.01906 0.01952 0.02099 0.02119 0.02195 0.03032 0.03565 0.03768 0.03772 0.04623 0.04917 0.04935 0.05091 0.05285 0.05501 0.05519 0.05557 0.05598 0.05632 0.05837 0.08074 0.08175 0.10149 0.10798 0.11289 0.11777 0.11948 0.11999 0.12080 0.12499 0.13235 0.13635 0.13980 0.14370 0.15942 0.15951 0.15997 0.16001 0.16009 0.16043 0.16075 0.17409 0.20255 0.21614 0.21835 0.22102 0.22601 0.22948 0.23544 0.23790 0.24150 0.24933 0.25007 0.25063 0.25178 0.25737 0.26479 0.27060 0.27886 0.29142 0.29693 0.29777 0.29838 0.30011 0.30190 0.30737 0.32130 0.32471 0.32548 0.32688 0.32710 0.32755 0.32872 0.32944 0.33074 0.33638 0.33849 0.33921 0.33981 0.34042 0.34060 0.34078 0.34721 0.35655 0.36527 0.37160 0.39290 0.39585 0.40517 0.41954 0.42172 0.43364 0.44448 0.45468 0.51129 0.53682 0.54323 0.57660 0.69409 RFO step: Lambda=-8.43154167D-08. 1 2 0.00097818 0.00000044 0.00000021 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 3.40491 3.42422 3.54831 3.49039 3.54883 3.24680 3.24041 2.99789 3.37491 2.83693 2.82625 2.67052 1.94511 2.56925 2.55902 2.89347 2.08680 2.09132 2.89753 2.09081 2.08624 2.70155 2.69382 2.92167 2.08999 2.09056 2.92117 2.08924 2.09003 2.69251 2.65367 2.09000 2.08627 2.08979 2.09068 2.08659 2.09030 2.89516 2.06664 1.93810 2.01625 1.72800 1.92113 1.79665 2.04567 2.07844 2.14740 2.18958 1.92435 1.97687 2.09990 1.89927 1.84005 1.91131 1.94683 1.94666 1.91643 1.95026 1.90942 1.79463 1.94893 1.94408 1.91032 2.15167 2.10601 2.02411 1.93622 1.90262 1.90712 1.92214 1.92187 1.87262 1.93443 1.90655 1.90043 1.92204 1.92272 1.87658 2.06198 2.12428 2.09519 2.08874 2.08224 2.11220 1.94223 1.92907 1.94542 1.87996 1.88391 1.88066 1.94421 1.93130 1.94479 1.87829 1.88262 1.87985 2.11160 2.01120 2.16022 2.11733 2.04719 2.11841 1.87458 1.89714 1.92635 1.86870 1.96013 1.93436 -1.88997 0.31339 2.51360 -0.91356 3.11456 0.92080 -0.57138 -3.03634 -2.56406 1.25417 1.60837 -0.85659 -2.11099 2.08180 0.02099 1.52017 -0.64723 -2.67618 1.35314 -1.84766 -2.48222 0.60016 0.00609 3.12897 0.05959 -3.10591 -3.02957 -0.91006 1.13146 -1.00684 1.11267 -3.12899 1.14319 -3.02048 -0.97895 3.04714 -1.11521 0.92949 -1.09096 1.02987 3.07457 1.05079 -3.11157 -1.06686 0.11779 -3.08590 -2.96715 0.11234 0.00130 -3.13631 3.08784 -0.04977 1.05665 -3.13846 -1.04742 -1.05135 1.03672 3.12776 -3.11305 -1.02498 1.06606 1.05236 3.14110 -1.05099 -1.05934 1.02940 3.12050 -3.12636 -1.03761 1.05348 2.98224 -0.13900 -0.09498 3.06697 3.10925 -0.00746 -0.03631 3.13016 -1.98063 0.11059 2.19985 1.14167 -3.05030 -0.96103 -0.00002 0.00002 -0.00005 0.00000 0.00004 -0.00003 -0.00005 0.00007 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00007 -0.00005 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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3.40486 3.42426 3.54814 3.49039 3.54901 3.24670 3.24029 2.99804 3.37495 2.83680 2.82619 2.67054 1.94510 2.56926 2.55904 2.89350 2.08682 2.09133 2.89757 2.09079 2.08624 2.70152 2.69386 2.92171 2.08996 2.09056 2.92117 2.08924 2.09002 2.69254 2.65364 2.09001 2.08628 2.08980 2.09069 2.08660 2.09030 2.89505 2.06664 1.93820 2.01624 1.72780 1.92116 1.79664 2.04575 2.07848 2.14724 2.18928 1.92440 1.97696 2.09990 1.89929 1.84016 1.91125 1.94681 1.94667 1.91639 1.95020 1.90949 1.79479 1.94887 1.94407 1.91024 2.15158 2.10611 2.02409 1.93621 1.90265 1.90714 1.92212 1.92182 1.87265 1.93448 1.90647 1.90038 1.92204 1.92272 1.87666 2.06193 2.12427 2.09524 2.08873 2.08224 2.11221 1.94227 1.92906 1.94542 1.87995 1.88390 1.88066 1.94420 1.93131 1.94478 1.87826 1.88262 1.87987 2.11159 2.01124 2.16018 2.11735 2.04717 2.11842 1.87464 1.89710 1.92638 1.86869 1.96011 1.93434 -1.88934 0.31414 2.51431 -0.91316 3.11486 0.92100 -0.57141 -3.03617 -2.56412 1.25430 1.60823 -0.85653 -2.11152 2.08123 0.02044 1.51981 -0.64753 -2.67650 1.35366 -1.84724 -2.48193 0.60035 0.00596 3.12838 0.05939 -3.10597 -3.02986 -0.91036 1.13123 -1.00700 1.11250 -3.12909 1.14296 -3.02072 -0.97913 3.04714 -1.11524 0.92949 -1.09096 1.02984 3.07457 1.05064 -3.11175 -1.06702 0.11769 -3.08626 -2.96716 0.11208 0.00142 -3.13626 3.08786 -0.04982 1.05676 -3.13836 -1.04733 -1.05127 1.03680 3.12783 -3.11297 -1.02490 1.06613 1.05186 3.14058 -1.05148 -1.05976 1.02895 3.12008 -3.12687 -1.03816 1.05297 2.98233 -0.13839 -0.09462 3.06784 3.10947 -0.00738 -0.03602 3.13031 -1.98021 0.11110 2.20032 1.14161 -3.05028 -0.96105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000014 0.005364 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.348817e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 6 6 6 7 8 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 21 22 17 18 23 23 23 7 8 9 10 12 13 14 24 21 22 15 25 26 16 27 28 17 18 19 29 30 20 31 32 21 22 33 34 35 36 37 38 23 39 1.8018 1.812 1.8777 1.847 1.878 1.7181 1.7147 1.5864 1.7859 1.5012 1.4956 1.4132 1.0293 1.3596 1.3542 1.5312 1.1043 1.1067 1.5333 1.1064 1.104 1.4296 1.4255 1.5461 1.106 1.1063 1.5458 1.1056 1.106 1.4248 1.4043 1.106 1.104 1.1059 1.1063 1.1042 1.1061 1.5321 1.0936 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 7 7 8 8 9 6 6 6 6 14 21 7 7 7 15 15 25 8 8 8 16 16 27 10 10 17 12 12 12 19 19 29 13 13 13 20 20 31 1 1 14 2 2 14 15 15 15 33 33 34 16 16 16 36 36 37 11 11 17 11 11 18 3 3 3 4 4 5 6 6 6 6 6 6 7 8 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 8 9 10 9 10 10 12 13 14 24 24 22 15 25 26 25 26 26 16 27 28 27 28 28 17 18 18 19 29 30 29 30 30 20 31 32 31 32 32 14 21 21 14 22 22 33 34 35 34 35 35 36 37 38 37 38 38 17 23 23 18 39 39 4 5 21 5 21 21 111.0447 115.5224 99.0073 110.0728 102.9407 117.208 119.0856 123.0372 125.4537 110.257 113.2663 120.3155 108.8204 105.4269 109.51 111.5452 111.5352 109.8033 111.7418 109.4017 102.8248 111.6652 111.3876 109.4532 123.2815 120.6652 115.9729 110.9373 109.0121 109.2701 110.1308 110.115 107.2933 110.8346 109.2374 108.8865 110.1249 110.1638 107.5198 118.1425 121.7125 120.0458 119.6762 119.3034 121.02 111.2818 110.5277 111.4646 107.7136 107.9401 107.7537 111.3951 110.6551 111.428 107.6179 107.866 107.7077 120.9859 115.2335 123.7713 121.3143 117.2954 121.3758 107.4054 108.6984 110.3714 107.0685 112.3074 110.8308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 10 7 9 10 7 7 8 8 9 9 6 6 6 6 6 6 6 6 24 24 22 22 21 21 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 10 10 18 18 10 10 17 17 12 12 12 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 1 1 14 14 2 2 14 14 11 11 11 17 17 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 10 10 10 10 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 7 7 7 8 8 8 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 14 21 21 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 12 12 12 13 13 13 14 24 14 24 14 24 15 25 26 16 27 28 17 18 17 18 17 23 18 39 19 29 30 19 29 30 19 29 30 20 31 32 20 31 32 20 31 32 1 21 1 21 2 22 2 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 11 23 11 23 11 39 11 39 3 4 5 3 4 -108.2874 17.9557 144.0186 -52.3433 178.4511 52.7582 -32.7377 -173.9694 -146.9097 71.8586 92.1529 -49.0787 -120.9511 119.2782 1.2025 87.0995 -37.0834 -153.3339 77.5295 -105.863 -142.221 34.3866 0.3487 179.2769 3.4141 -177.9558 -173.5818 -52.1428 64.8281 -57.6876 63.7514 -179.2776 65.5001 -173.0609 -56.09 174.5885 -63.897 53.2561 -62.5075 59.0071 176.1601 60.2057 -178.2798 -61.1267 6.7489 -176.8092 -170.0054 6.4365 0.0745 -179.6971 176.9202 -2.8515 60.5418 -179.8205 -60.0127 -60.2382 59.3995 179.2074 -178.3647 -58.727 61.0808 60.2956 179.9718 -60.2172 -60.6958 58.9804 178.7913 -179.1272 -59.4509 60.36 170.8696 -7.964 -5.4421 175.7243 178.1469 -0.4272 -2.0806 179.3452 -113.4819 6.3363 126.0423 65.4127 -174.7692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 428.3787609999999 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61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74383 1.22400 0.97512 1.00827 1.09469 0.93424 1.79468 1.80149 1.79263 0.22717 0.22679 0.22764 0.82968 0.91468 0.80063 0.72758 0.87397 0.70739 0.74383 1.22402 0.97469 1.00932 1.09272 0.92839 1.80357 1.78920 1.79595 0.22660 0.22785 0.22750 0.94127 0.75748 0.84113 0.92784 0.64489 0.79185 0.74386 1.22398 0.97468 1.01076 1.09048 0.90173 1.80377 1.80230 1.78219 0.22683 0.22694 0.22912 0.94158 0.92246 0.66112 0.90723 0.89837 0.46161 0.74386 1.22398 0.97490 1.01005 1.09697 0.89059 1.78634 1.79866 1.80300 0.22853 0.22718 0.22674 0.71668 0.87732 0.93303 0.52387 0.82281 0.89282 0.74385 1.22399 0.97467 1.01066 1.09065 0.90018 1.79269 1.79312 1.80249 0.22776 0.22813 0.22669 0.79922 0.80142 0.92742 0.66862 0.71094 0.89155 0.74219 1.22739 0.95315 1.02708 1.02730 0.15450 1.82984 1.83062 1.83480 0.16559 0.16538 0.16397 0.56819 0.57079 0.61439 0.33210 0.27798 0.13598 1.13233 0.85938 0.92895 0.96455 1.30517 1.01379 1.13213 0.52996 0.28217 0.39865 1.13229 0.85945 0.93021 0.94375 1.20670 1.25071 1.00405 0.43043 0.48155 0.24496 1.13252 0.85913 0.95798 0.98902 1.19133 1.17293 1.03944 0.46202 0.44799 0.32329 1.15925 0.83103 0.80718 0.86972 0.93600 0.95131 1.19478 0.23177 0.24394 0.54432 1.15977 0.83025 0.89304 0.74250 1.06580 0.97904 0.88055 0.22752 0.10932 0.08916 1.17444 0.81413 0.74816 0.62678 0.95414 0.82349 0.80078 0.15370 0.07014 0.10729 1.17444 0.81410 0.75155 0.61270 0.97961 0.93582 0.66415 0.18205 0.13747 0.04015 1.17435 0.81396 0.75952 0.23762 0.84557 0.86721 0.86346 -0.06743 -0.09705 -0.10100 1.17427 0.81423 0.72757 0.59502 0.89170 0.86850 0.91069 0.14038 0.06313 0.12633 1.17426 0.81430 0.72657 0.60131 0.91663 0.87811 0.88253 0.16448 0.11586 0.07397 1.17431 0.81374 0.74000 0.72047 0.86380 0.91881 0.83127 0.06608 0.12106 0.07624 1.17432 0.81379 0.74433 0.71449 0.94687 0.82866 0.84144 0.06850 0.05747 0.09770 1.17420 0.81435 0.72331 0.68846 0.92742 0.89997 0.89923 0.22463 0.18153 0.17299 1.17421 0.81438 0.72414 0.68218 0.92472 0.92619 0.87313 0.22298 0.23032 0.12444 1.17430 0.81397 0.75587 0.22407 0.87668 0.86444 0.84884 0.07835 -0.12165 0.07442 1.17437 0.81405 0.76463 0.49998 0.91147 0.83687 0.85258 0.14396 0.19615 0.19783 1.17445 0.81368 0.68655 1.15300 0.81910 0.88510 0.84553 0.23206 0.21218 0.20130 0.47337 0.18371 0.51483 0.26291 0.50839 0.23619 0.51059 0.25482 0.51256 0.26540 0.50963 0.27355 0.51291 0.27481 0.50611 0.24244 0.51069 0.27203 0.51374 0.27200 0.51231 0.25454 0.51363 0.27030 0.51376 0.27237 0.51312 0.25950 0.51413 0.27093 0.50876 0.21729 0.8990 -0.2106 -1.1272 1.4571 -182.8833 -178.6019 -179.9806 15.5998 -12.4680 11.3891 -2.3947 1.8867 0.5080 15.5998 -12.4680 11.3891 -138.2324 -161.9867 89.8868 -51.3125 -26.9816 13.0661 -53.7955 -38.5900 30.3046 30.9903 -6014.2748 -4090.3724 -3150.3205 880.8928 -119.3956 783.6748 521.8333 -41.1632 537.6702 -1740.1130 -1507.7566 -1245.7501 248.2321 -51.1560 296.4937 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 0 428.3787609999999 AuxInfo=1/0/N:19,20,15,16,12,13,22,18,17,14,21,23,2,1,3,4,5,11,10,9,7,8,6/E:(1,2)(3,4)(5,6)(15,16,17)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,18.2,20.1,23.4/rA:39ClClClClClP4OOO1NN2CCC3CCC3C3CCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;;s7;s8;s10;s12;s13;s1s14;s2s14;s15;s16;s11s17;s11s18;s3s4s5s21;s10;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.568373 0.000000 3.360781 7.046649 0.000000 5.077797 6.908231 3.002013 0.000000 3.331076 7.050297 3.051778 2.995743 0.000000 3.780219 4.168775 6.860988 7.576598 5.967350 0.000000 3.095586 5.033141 6.067593 6.616026 4.582137 1.718132 0.000000 4.203976 5.407039 7.500370 8.748100 6.919803 1.714748 2.829885 0.000000 5.284260 4.110596 8.193022 8.508068 7.090152 1.586417 2.795977 2.706358 0.000000 3.086198 3.064463 5.733505 6.590984 5.549395 1.785925 2.665014 2.738887 2.880464 0.000000 4.083182 4.056998 3.739386 2.857724 3.854737 5.487075 5.059868 6.796236 6.237792 4.256480 0.000000 4.367519 5.872497 7.048962 7.143368 4.981121 2.777299 1.501237 3.871177 3.162779 4.002124 5.835761 0.000000 3.666618 6.199103 6.912080 8.626545 6.689887 2.823730 3.404548 1.495587 4.120726 3.247377 6.968099 4.612866 0.000000 2.778514 2.805924 4.729566 5.254445 4.617236 2.848594 3.030173 4.034796 3.812244 1.413181 2.843752 4.239017 4.360795 0.000000 4.668715 5.884076 6.702259 6.201169 4.290349 3.821566 2.466019 5.178985 4.102069 4.585656 5.170101 1.531159 5.848821 4.348007 0.000000 3.795889 7.339354 6.996957 8.746860 6.399154 3.588612 3.490247 2.507333 4.879195 4.301806 7.513372 4.416599 1.533306 5.186072 5.683311 0.000000 1.801802 4.106850 3.410733 4.183941 3.324756 3.640053 3.171076 4.656433 4.837143 2.501622 2.423462 4.339608 4.623974 1.429600 4.256663 5.108947 0.000000 4.075378 1.812017 5.298429 5.211183 5.300333 3.831830 4.141645 5.162164 4.338869 2.466584 2.404663 5.102098 5.659985 1.425510 4.930236 6.571035 2.420915 0.000000 6.104477 7.170554 7.945672 7.144199 5.234784 5.135638 3.844048 6.392525 5.139600 6.079682 6.440385 2.535097 7.116786 5.870573 1.546083 6.777111 5.759758 6.340067 0.000000 4.174154 8.402763 6.955615 9.114106 6.777201 4.983188 4.792672 3.868802 6.357741 5.349707 8.186656 5.759308 2.535075 6.089059 6.892031 1.545815 5.777710 7.501183 7.981884 0.000000 2.824103 4.582210 2.806364 2.811925 2.814286 4.912710 4.259634 6.054725 5.940104 3.787352 1.359586 5.155862 6.030084 2.472566 4.655115 6.410631 1.424814 2.771307 6.013033 6.983438 0.000000 4.569324 2.783186 4.867454 4.181028 4.977492 5.061711 5.029306 6.435700 5.572921 3.753398 1.354178 5.836585 6.819710 2.463171 5.319202 7.589698 2.777160 1.404259 6.620636 8.412334 2.353917 0.000000 3.239807 6.108646 1.877684 1.847033 1.877961 6.058975 5.095461 7.068231 7.184188 5.106215 2.443690 5.837751 6.834213 3.905130 5.201808 6.931075 2.608473 4.300099 6.379015 7.275825 1.532053 3.714411 0.000000 3.950202 2.663195 6.399296 7.271928 6.492348 2.349879 3.589648 3.017062 3.059682 1.029306 4.747561 4.851572 3.605757 2.050780 5.464008 4.885548 3.300165 2.640107 6.918143 5.891928 4.482562 4.011933 5.874783 0.000000 4.587913 6.889310 7.308660 7.611042 5.123941 3.445114 2.086897 4.130299 3.973086 4.737253 6.605816 1.104287 4.648454 5.038964 2.192206 4.091766 4.942400 6.037465 2.783976 5.342515 5.770167 6.745166 6.240069 5.615701 0.000000 5.217220 5.811844 7.994475 8.009109 6.026084 2.744713 2.142001 3.830403 2.565466 4.224046 6.448319 1.106679 4.863828 4.662335 2.193901 4.832030 5.054244 5.379757 2.848066 6.293351 5.922289 6.236868 6.757607 4.906562 1.808939 0.000000 2.867764 5.684116 5.968150 7.804211 6.096490 2.930978 3.420365 2.135482 4.390337 2.723144 6.151431 4.820671 1.106408 3.655565 5.841233 2.197219 3.816455 4.974529 7.233963 2.825058 5.204002 6.058135 6.013459 3.114523 4.981165 5.213071 0.000000 4.616299 6.735352 7.735595 9.587683 7.740341 3.626163 4.447259 2.046601 4.710667 3.975705 7.847922 5.603800 1.103992 5.181988 6.890451 2.191903 5.550993 6.398209 8.128922 2.801218 6.961188 7.613133 7.795455 4.086550 5.623625 5.734729 1.804583 0.000000 4.055285 6.126159 5.777965 5.327106 3.212728 4.196220 2.633067 5.460832 4.809028 4.657170 4.675839 2.161239 5.867863 4.204958 1.105974 5.603287 3.756408 4.880855 2.188732 6.626040 3.993836 5.093341 4.293837 5.618496 2.544503 3.093458 5.714255 6.956963 0.000000 4.845078 5.013479 6.716058 5.967960 4.571120 3.721966 2.741250 5.295885 3.793086 4.250390 4.579868 2.164795 6.099644 3.881607 1.106277 6.200129 4.025942 4.183145 2.188756 7.451332 4.331666 4.538037 5.110689 5.025380 3.096588 2.500446 5.994769 7.105794 1.781696 0.000000 3.188266 7.069963 6.372911 7.908312 5.427292 3.321785 2.725679 2.784540 4.667152 4.071322 6.837756 3.575786 2.165735 4.732408 4.733475 1.105580 4.486737 6.123184 5.818758 2.188125 5.697225 7.026653 6.128790 4.840887 3.197399 4.175234 2.521776 3.095519 4.570671 5.332445 0.000000 4.807687 7.911199 8.040900 9.650656 7.204486 3.916998 3.904318 2.695390 4.935311 4.971776 8.370879 4.540325 2.161507 5.964744 5.944177 1.105995 6.008915 7.299290 6.863592 2.188934 7.314057 8.376660 7.864920 5.494203 4.093735 4.772369 3.096532 2.524860 6.020195 6.519432 1.783739 0.000000 6.279397 8.049077 8.162953 7.575313 5.339841 5.575014 4.146873 6.610796 5.728561 6.623136 7.134349 2.807292 7.192512 6.492424 2.203368 6.620367 6.235185 7.128652 1.105980 7.730317 6.539210 7.433385 6.727492 7.513609 2.601669 3.240987 7.386458 8.199244 2.549150 3.114606 5.638153 6.634199 0.000000 6.579099 7.451504 7.983271 6.783645 5.183311 5.950594 4.649881 7.312002 5.950174 6.679507 6.342215 3.496190 8.002247 6.258949 2.192324 7.696817 6.058450 6.555574 1.104008 8.838976 6.054308 6.609787 6.299176 7.512806 3.802215 3.847820 8.014200 9.040343 2.531426 2.527064 6.699827 7.862638 1.784666 0.000000 6.820499 7.239108 8.860710 8.050113 6.261635 5.223604 4.215090 6.470277 4.899733 6.343616 7.079804 2.805813 7.379888 6.290778 2.205590 7.129826 6.406473 6.673930 1.105871 8.447117 6.758605 7.070537 7.285579 7.080158 3.139232 2.671116 7.604618 8.322126 3.116097 2.557115 6.269931 7.085449 1.788745 1.785034 0.000000 3.529049 8.120263 6.031453 8.379491 6.218272 5.123126 4.870322 4.222206 6.619728 5.128601 7.569205 5.989447 2.806347 5.682179 6.949117 2.204834 5.215349 7.080136 8.145266 1.106341 6.339905 7.884276 6.547826 5.686591 5.681730 6.636028 2.644766 3.170618 6.545188 7.439190 2.553416 3.116019 7.958109 8.909003 8.708702 0.000000 4.715116 9.263740 7.304137 9.416672 6.876964 5.697600 5.243263 4.689463 7.030366 6.201294 8.763941 5.998425 3.498005 6.844935 7.085763 2.193835 6.394317 8.269825 8.024067 1.104178 7.502102 9.102386 7.616064 6.829791 5.397082 6.593002 3.833377 3.814417 6.768016 7.777704 2.530246 2.534037 7.625118 8.873810 8.532862 1.784006 0.000000 5.044741 8.867648 7.778074 10.045150 7.821035 5.530788 5.618051 4.166377 6.814027 5.873871 8.983647 6.612093 2.806133 6.748294 7.826101 2.205093 6.575918 8.124175 8.922760 1.106138 7.830148 9.113560 8.200347 6.257258 6.230661 7.028200 3.202293 2.619029 7.630512 8.333890 3.115369 2.552465 8.692573 9.814884 9.313917 1.788412 1.784864 0.000000 5.659121 2.932665 5.685987 4.628578 5.856797 5.921947 5.984566 7.333275 6.228453 4.646899 2.094771 6.684884 7.801975 3.461226 6.072061 8.629946 3.869874 2.183367 7.258940 9.478459 3.326162 1.093619 4.537080 4.752414 7.643398 6.991765 7.055858 8.552045 5.921224 5.185458 8.083276 9.388990 8.146597 7.145827 7.634734 8.954083 10.184848 10.154000 0.000000 0.1931237 0.1221600 0.1077690 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= 296 296 296 296 296 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 18915 NPrTT= 89778 LenC2= 15285 LenP2D= 43572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.19D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 291 291 291 292 292 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -3441.35254350581 -3440.61692334718 0.735620158632 -3441.49003293864 -0.873109591459 -3441.86121277218 -0.371179833550 -3441.92754953977 -0.066336767589 -3441.96250445721 -0.034954917436 -3441.96453996361 -0.002035506395 -3441.96486000319 -0.000320039588 -3441.96490597988 -0.000045976688 -3441.96491038680 -0.000004406919 -3441.96505240393 -0.000142017128 -3441.96505372762 -0.000001323696 -3441.96505338863 0.000000338991 -3441.96505573437 -0.000002345741 -3441.96505583000 -0.000000095625 -3441.96505583088 -0.000000000877 -3441.96505583187 -0.000000000999 -3441.96505583175 0.000000000123 -3441.96505583180 -0.000000000045 -3441.96505583 19 3.432752023186e+03 -1.477717314689e+04 4.586650418925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310648 IEndB= 310648 NGot= 939524096 MDV= 939326499 LenX= 939326499 LenY= 939229958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.53675979e-01 -8.28708769e-02 -4.43478363e-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 39 17 17 17 17 17 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037295200 0.000632097 -0.035198448 0.004905177 -0.043065407 0.028290897 -0.007236083 -0.013320676 -0.054664663 -0.044219331 0.016394048 0.014896538 0.035358273 0.040573793 0.011990605 -0.039289634 -0.002547860 -0.083786363 -0.003423642 0.016493894 -0.000255403 0.019587776 -0.020717654 -0.008994432 0.020299790 -0.034475007 0.122603110 -0.011061950 -0.005909414 0.002536874 0.001539847 0.000727973 -0.001245067 0.001103818 0.021388780 -0.000434767 0.015052537 -0.008182911 -0.014332831 0.002628595 -0.002993212 -0.006449667 0.001453300 0.002255534 -0.001543006 0.000420743 0.008869029 0.002846199 -0.024819511 -0.009839904 0.024707991 -0.008950625 0.032510257 -0.019056112 -0.003490089 0.007169682 0.002887774 0.003226319 0.003486268 -0.005560648 -0.010778014 -0.002978687 0.010333917 -0.005177633 0.001082800 0.001608196 0.001004678 -0.018213531 0.013105246 0.006920874 0.012802985 -0.000366102 -0.001522514 0.003230854 0.004898952 0.000091285 -0.000895814 -0.002229297 -0.000359446 0.000791866 0.000691023 -0.001918183 0.006107716 -0.005941597 0.002105144 -0.001340870 0.004492863 0.002864926 -0.001225702 0.002562943 0.001787171 -0.006847148 -0.003180459 -0.000721188 -0.003465690 -0.001558680 0.006028777 0.001945149 -0.000654745 -0.003055060 0.003348927 -0.000642414 -0.000621636 -0.002750451 0.005533170 -0.005948351 -0.000333551 -0.002677368 0.001963793 0.004455790 -0.000850659 0.003295346 -0.004984050 -0.002467059 0.003659520 -0.000179905 -0.001896511 0.122603110 0.019842395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3442.02867274343 -3442.02867838353 -0.000005640094 -3442.02867750882 0.000000874706 -3442.02867852553 -0.000001016707 -3442.02867855527 -0.000000029741 -3442.02867855944 -0.000000004170 -3442.02867856005 -0.000000000607 -3442.02867856011 -0.000000000066 -3442.02867856006 0.000000000055 -3442.02867856 9 3.430662410024e+03 -1.448468309551e+04 4.441939992665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310648 IEndB= 310648 NGot= 939524096 MDV= 939326499 LenX= 939326499 LenY= 939229958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.744544 -100.735444 -100.727432 -100.726106 -100.724448 -76.527319 -18.807545 -18.803868 -18.756752 -14.057775 -14.047702 -10.092050 -10.019172 -10.016624 -10.010472 -10.008933 -9.982619 -9.964879 -9.962752 -9.906359 -9.904714 -9.896743 -9.895925 -9.223281 -9.214495 -9.206118 -9.204766 -9.203148 -7.049215 -7.040789 -7.035333 -7.034759 -7.032796 -7.031472 -7.030269 -7.026483 -7.025576 -7.017922 -7.017559 -7.016499 -7.016256 -7.014763 -7.014166 -6.496240 -4.712999 -4.712144 -4.711970 -0.983143 -0.943555 -0.930595 -0.896871 -0.883586 -0.860564 -0.827114 -0.817847 -0.766654 -0.764554 -0.740533 -0.728131 -0.723183 -0.719519 -0.648929 -0.635423 -0.626461 -0.611911 -0.579866 -0.564707 -0.547781 -0.535666 -0.521798 -0.505598 -0.480404 -0.470359 -0.457399 -0.454059 -0.444042 -0.441199 -0.436380 -0.433466 -0.417592 -0.406134 -0.400555 -0.396471 -0.391935 -0.388405 -0.377758 -0.368492 -0.352572 -0.346590 -0.339277 -0.338044 -0.328899 -0.324185 -0.321525 -0.315048 -0.313095 -0.310021 -0.306578 -0.303030 -0.300673 -0.299116 -0.289830 -0.287664 -0.283176 -0.279333 -0.273617 -0.267757 -0.263764 -0.262687 -0.258092 -0.248317 -0.244125 -0.236791 -0.115002 -0.105116 -0.096844 -0.068134 -0.057875 -0.055236 -0.033146 -0.027903 0.003584 0.017901 0.038686 0.047539 0.067903 0.073281 0.084606 0.093526 0.100498 0.102123 0.104523 0.111167 0.115197 0.123433 0.135255 0.143505 0.145887 0.152443 0.161200 0.166393 0.168745 0.170614 0.178331 0.184700 0.195986 0.197097 0.197855 0.206335 0.209314 0.214056 0.219426 0.224882 0.235648 0.244355 0.254990 0.264861 0.268428 0.269760 0.271481 0.280250 0.285097 0.286371 0.290843 0.304385 0.308088 0.313728 0.316632 0.322688 0.332431 0.338036 0.340672 0.353621 0.358495 0.368865 0.373213 0.375338 0.381911 0.391730 0.399198 0.406454 0.408811 0.421852 0.430409 0.443529 0.450228 0.463634 0.480532 0.487122 0.501049 0.506769 0.524172 0.541256 0.544221 0.562606 0.565115 0.587520 0.593184 0.598503 0.609547 0.610522 0.620097 0.636307 0.638397 0.662897 0.673899 0.676963 0.682906 0.698850 0.706878 0.714808 0.733303 0.738484 0.740446 0.754589 0.765976 0.771072 0.778910 0.795298 0.814054 0.827293 0.838486 0.860129 0.875290 0.876188 0.883903 0.895677 0.911256 0.919102 0.927207 0.948396 0.960316 0.965675 0.969140 0.981782 1.000257 1.004199 1.017912 1.041216 1.045181 1.049455 1.062506 1.071466 1.074069 1.085925 1.090039 1.095008 1.108873 1.122935 1.149575 1.167159 1.172313 1.193711 1.217259 1.232701 1.257661 1.326687 1.352077 1.404439 1.463064 1.545585 1.581004 1.709656 4.642165 4.667637 4.730494 5.825863 5.834746 5.843687 5.865196 5.869954 5.871691 5.877626 5.882689 5.891258 5.893886 5.906258 5.908460 5.921124 5.946518 6.017359 6.249767 8.589267 8.684168 8.733231 8.795316 8.885843 22.244439 22.458586 22.464047 22.472995 22.526693 22.555289 22.583240 22.586209 22.614749 22.640474 22.643689 22.687382 31.480027 31.493388 41.447247 41.474081 41.522654 166.610979 217.465345 217.561859 217.616116 217.698607 217.803432 137.016863 137.016721 137.016914 137.016910 137.016867 106.133450 29.117526 29.117375 29.118599 22.046223 22.045018 15.961946 15.956755 15.954927 15.953966 15.955230 15.954053 15.959847 15.959324 15.957912 15.957971 15.957873 15.957801 21.398507 21.398147 21.398272 21.398307 21.398308 20.479295 20.478259 20.497822 20.498279 20.478387 20.478386 20.477740 20.497567 20.498068 20.497863 20.498251 20.498026 20.498242 20.498091 20.498927 15.609735 14.675615 14.677958 14.673632 2.460423 2.663693 1.813055 2.413020 2.380420 2.221059 2.586817 2.585028 3.154491 3.160635 2.255522 2.237597 1.523468 1.463429 1.804770 2.116867 1.604193 1.909188 1.994576 1.801917 1.388060 1.459942 1.722762 1.676546 1.616165 1.604924 1.700611 2.138928 1.711674 1.345562 1.639492 1.176972 2.092167 1.495516 1.522709 1.848902 1.227271 1.576927 1.245028 1.630019 1.712434 1.467499 1.648025 1.449454 1.595731 1.330982 2.028410 1.847668 1.813473 1.871836 2.183058 2.272664 1.550146 1.567711 2.207507 2.128904 2.377640 2.308080 2.374850 2.475599 2.162586 2.092170 2.060670 2.318023 2.232529 2.131457 2.075110 2.014127 3.004768 2.746262 3.172650 2.662843 2.336664 2.777875 2.640775 2.584588 2.184446 2.039765 1.763359 1.613741 1.606905 1.318979 1.371947 1.403886 1.198696 1.551506 1.322374 1.619589 1.426010 1.501842 1.752922 1.446418 1.236617 1.162911 1.002675 1.106793 1.452355 1.553461 1.201944 1.724875 1.156672 1.734177 1.438964 1.456726 1.657130 1.378917 1.404690 1.404250 1.620311 1.390545 1.322900 1.808299 1.486745 1.510434 1.537322 1.861480 1.630414 1.641919 1.852294 1.881916 1.697111 1.570610 1.624977 2.116650 1.354695 2.114976 1.847399 2.245032 2.130222 2.060746 2.057387 2.275764 2.183196 2.259464 2.378680 2.187961 2.147529 2.473879 2.254336 2.482885 2.543602 2.487559 2.854700 2.983515 2.714639 2.391953 2.617495 2.917334 2.464439 2.713886 2.959953 2.428888 2.683297 3.032092 2.703928 2.594846 2.735443 3.083696 2.536432 2.898782 2.980022 2.824156 2.896581 2.863294 2.866805 2.961402 2.887128 3.002062 2.890953 2.744259 2.842598 2.879493 2.679466 2.772349 2.926661 2.919674 2.979453 2.996216 3.037977 2.752278 3.123767 3.056149 3.132585 3.133656 3.044555 3.231235 3.132084 3.038481 3.123222 3.135968 2.990293 2.831097 2.640108 3.053545 3.034161 2.898020 2.765877 3.049324 3.014962 3.187349 3.422265 2.774105 2.897168 3.043120 2.735729 2.735299 2.976484 3.244014 3.352729 3.095718 2.981834 3.981845 3.891805 4.860107 4.906545 5.258990 11.464895 11.493344 11.513491 16.524258 16.528307 16.517898 16.544080 16.523942 16.567612 16.526547 16.531773 16.544356 16.551241 16.542140 16.556114 16.554779 16.507418 16.508478 25.444268 34.757884 34.777230 34.798334 34.870750 34.923689 57.407826 57.407281 57.405137 57.409330 57.402814 57.395116 57.396933 57.397508 57.396035 57.375894 57.376078 57.385361 80.071121 80.071126 105.849614 105.848606 105.844009 431.477702 561.679420 561.784078 561.842154 561.951802 562.059291 3.430662410024D+03 PT8585.400S 2017-10-26T06:42:10.000+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 39 Cl Cl Cl Cl Cl P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.095527 0.051903 0.190988 0.222659 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10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74386 1.22398 0.97529 1.00897 1.09769 0.93118 1.79361 1.80245 1.79094 0.22763 0.22701 0.22817 0.81090 0.92303 0.77390 0.76317 0.92317 0.72550 0.74385 1.22399 0.97506 1.00969 1.09443 0.93190 1.80329 1.78926 1.79446 0.22695 0.22837 0.22802 0.93361 0.75146 0.81698 0.94451 0.70394 0.79941 0.74388 1.22396 0.97499 1.01104 1.09531 0.91262 1.80307 1.80170 1.78164 0.22720 0.22736 0.22958 0.92887 0.91030 0.64801 0.93305 0.91828 0.53076 0.74388 1.22395 0.97512 1.01049 1.10060 0.90031 1.78562 1.79891 1.80189 0.22896 0.22748 0.22717 0.70234 0.87648 0.91500 0.58262 0.85491 0.89507 0.74388 1.22396 0.97494 1.01110 1.09499 0.91107 1.79189 1.79196 1.80259 0.22838 0.22852 0.22717 0.78265 0.78240 0.92310 0.71455 0.73943 0.93238 0.74226 1.22730 0.95435 1.02647 1.04044 0.23512 1.82825 1.82851 1.83172 0.16627 0.16594 0.16416 0.53734 0.53928 0.58998 0.32307 0.29736 0.15476 1.13244 0.85936 0.93686 0.96309 1.25946 0.96925 1.16907 0.51275 0.30428 0.43313 1.13245 0.85934 0.94167 0.94813 1.16717 1.23483 0.99345 0.44495 0.48951 0.27439 1.13274 0.85901 0.97025 1.00248 1.18832 1.16904 0.95129 0.48064 0.47449 0.34597 1.15922 0.83108 0.80757 0.84737 0.93489 0.96236 1.19321 0.24369 0.25777 0.54518 1.15977 0.83026 0.89360 0.74142 1.07724 0.96365 0.88244 0.23711 0.11615 0.09051 1.17449 0.81417 0.75130 0.61785 0.90709 0.81864 0.83411 0.11994 0.07084 0.12945 1.17448 0.81411 0.75206 0.61627 0.97358 0.94301 0.64531 0.16246 0.14636 0.03143 1.17438 0.81404 0.76278 0.24660 0.84178 0.85945 0.86326 -0.05727 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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 Cl Cl Cl Cl Cl P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.029579 0.000838 0.098402 0.149225 0.095058 1.347412 -0.539693 -0.485896 -0.574231 -0.782334 0.007840 -0.237876 -0.259061 0.699942 -0.346297 -0.359339 -0.289139 -0.230920 -0.675997 -0.673320 0.417374 -0.368898 -0.755504 0.349074 0.217557 0.241523 0.224900 0.223718 0.221327 0.213511 0.231075 0.219787 0.211198 0.230324 0.216474 0.212699 0.228120 0.211596 0.279950 0.00000 4.05241972e-01 -9.49526833e-02 -4.84256598e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0300 -0.2413 -1.2309 1.6230 -180.5750 -177.3289 -181.3230 15.3254 -15.7941 14.3986 -0.8327 2.4134 -1.5807 15.3254 -15.7941 14.3986 -78.5299 -157.1208 140.3429 -24.6890 -29.7711 25.8296 -29.4539 -35.9626 53.1407 31.7761 -6608.0429 -4049.9529 -3890.6488 896.4583 -405.6396 795.3939 501.9622 -272.9106 526.3101 -1817.6601 -1717.5736 -1354.1905 260.0179 -131.6696 308.2620 0 -3442.0286786 4.268E-9 2.326E-5 -0.619093,1.7943119,-1.1752189,11.394071,-11.7425115,10.7050382 C01 [X(C12H16Cl5N2O3P1)] 0.405242 -0.0949527 -0.4842566 @ -0.000009136 0.000002206 0.000015518 0.000000052 -0.000018420 0.000011495 0.000012638 0.000017117 0.000052885 0.000005406 0.000007036 0.000012102 0.000042695 0.000025158 -0.000000226 0.000042867 0.000055834 -0.000094018 -0.000032612 -0.000021844 0.000048149 -0.000032534 -0.000014073 0.000031972 0.000008758 -0.000015530 0.000067886 -0.000000846 -0.000045984 -0.000045345 -0.000029043 -0.000000289 0.000024199 0.000002171 -0.000021146 -0.000027695 -0.000021317 0.000001250 0.000027547 0.000031112 0.000026582 0.000011525 -0.000008827 -0.000001426 -0.000027734 0.000012283 0.000020468 -0.000002657 0.000025480 -0.000007842 -0.000000155 -0.000047723 0.000020804 -0.000003004 0.000003177 -0.000006494 0.000004228 0.000006346 0.000001664 0.000004354 0.000006798 0.000057368 -0.000029953 0.000023853 -0.000011773 0.000001479 -0.000053981 -0.000055089 -0.000061106 -0.000003182 0.000008036 -0.000013073 0.000011739 0.000000397 0.000004271 0.000005890 -0.000007795 -0.000003218 0.000001031 -0.000002062 -0.000012302 -0.000008776 0.000000800 -0.000013269 0.000011357 -0.000001610 0.000016443 0.000000412 -0.000000040 0.000006107 -0.000007557 -0.000006497 -0.000001133 -0.000003198 -0.000014555 -0.000008003 0.000010156 0.000004593 0.000004114 0.000001015 -0.000001211 0.000003044 0.000007149 -0.000007383 0.000006827 -0.000008384 0.000000847 -0.000003435 -0.000003997 0.000004775 -0.000002731 0.000001096 -0.000001863 -0.000004209 -0.000002365 0.000007990 -0.000000878 428.3787609999999 AuxInfo=1/0/N:19,20,15,16,12,13,22,18,17,14,21,23,2,1,3,4,5,11,10,9,7,8,6/E:(1,2)(3,4)(5,6)(15,16,17)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,18.2,20.1,23.4/rA:39ClClClClClP4OOO1NN2CCC3CCC3C3CCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;;s7;s8;s10;s12;s13;s1s14;s2s14;s15;s16;s11s17;s11s18;s3s4s5s21;s10;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000188014 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H16Cl5N2O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 428.3787609999999 0 1 AuxInfo=1/0/N:19,20,15,16,12,13,22,18,17,14,21,23,2,1,3,4,5,11,10,9,7,8,6/E:(1,2)(3,4)(5,6)(15,16,17)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,18.2,20.1,23.4/rA:39ClClClClClP4OOO1NN2CCC3CCC3C3CCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;;s7;s8;s10;s12;s13;s1s14;s2s14;s15;s16;s11s17;s11s18;s3s4s5s21;s10;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24361.inp" -scrdir="/scratch/" chk=000188014-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 000188014 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 35 35 35 35 35 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000264 0.000071 0.083529 0.026796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.975649e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3170.0520384320 310 688 310 113 113 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 39 39 39 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 0 428.3787609999999 AuxInfo=1/0/N:19,20,15,16,12,13,22,18,17,14,21,23,2,1,3,4,5,11,10,9,7,8,6/E:(1,2)(3,4)(5,6)(15,16,17)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,18.2,20.1,23.4/rA:39ClClClClClP4OOO1NN2CCC3CCC3C3CCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;;s7;s8;s10;s12;s13;s1s14;s2s14;s15;s16;s11s17;s11s18;s3s4s5s21;s10;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.568373 0.000000 3.360780 7.046649 0.000000 5.077797 6.908231 3.002013 0.000000 3.331075 7.050297 3.051778 2.995743 0.000000 3.780219 4.168774 6.860988 7.576598 5.967350 0.000000 3.095586 5.033141 6.067593 6.616026 4.582137 1.718131 0.000000 4.203977 5.407039 7.500370 8.748101 6.919804 1.714749 2.829885 0.000000 5.284260 4.110596 8.193021 8.508068 7.090151 1.586417 2.795976 2.706357 0.000000 3.086199 3.064463 5.733505 6.590985 5.549396 1.785925 2.665014 2.738887 2.880464 0.000000 4.083182 4.056997 3.739386 2.857724 3.854737 5.487074 5.059868 6.796236 6.237791 4.256480 0.000000 4.367520 5.872497 7.048962 7.143369 4.981122 2.777299 1.501238 3.871178 3.162778 4.002124 5.835761 0.000000 3.666618 6.199102 6.912079 8.626544 6.689887 2.823730 3.404548 1.495587 4.120726 3.247376 6.968099 4.612866 0.000000 2.778514 2.805923 4.729566 5.254445 4.617237 2.848594 3.030173 4.034797 3.812244 1.413181 2.843751 4.239017 4.360795 0.000000 4.668715 5.884076 6.702259 6.201170 4.290349 3.821566 2.466020 5.178986 4.102068 4.585657 5.170101 1.531159 5.848821 4.348008 0.000000 3.795889 7.339354 6.996957 8.746861 6.399154 3.588613 3.490247 2.507334 4.879195 4.301806 7.513372 4.416599 1.533306 5.186072 5.683312 0.000000 1.801802 4.106849 3.410733 4.183941 3.324756 3.640053 3.171075 4.656434 4.837142 2.501622 2.423462 4.339609 4.623973 1.429600 4.256664 5.108947 0.000000 4.075378 1.812016 5.298429 5.211184 5.300333 3.831829 4.141644 5.162164 4.338869 2.466584 2.404663 5.102098 5.659984 1.425510 4.930236 6.571035 2.420914 0.000000 6.104478 7.170554 7.945672 7.144200 5.234784 5.135638 3.844049 6.392525 5.139600 6.079682 6.440385 2.535097 7.116786 5.870573 1.546083 6.777112 5.759759 6.340067 0.000000 4.174154 8.402762 6.955615 9.114106 6.777201 4.983188 4.792672 3.868802 6.357740 5.349706 8.186655 5.759308 2.535075 6.089059 6.892031 1.545815 5.777710 7.501182 7.981884 0.000000 2.824103 4.582209 2.806363 2.811925 2.814286 4.912710 4.259635 6.054725 5.940103 3.787353 1.359586 5.155863 6.030083 2.472566 4.655116 6.410631 1.424814 2.771307 6.013034 6.983438 0.000000 4.569323 2.783186 4.867454 4.181027 4.977491 5.061710 5.029306 6.435700 5.572921 3.753398 1.354177 5.836584 6.819710 2.463171 5.319202 7.589698 2.777160 1.404260 6.620636 8.412334 2.353916 0.000000 3.239806 6.108646 1.877683 1.847034 1.877962 6.058975 5.095461 7.068231 7.184187 5.106215 2.443690 5.837751 6.834212 3.905129 5.201809 6.931074 2.608473 4.300099 6.379016 7.275824 1.532053 3.714410 0.000000 3.950203 2.663196 6.399296 7.271928 6.492348 2.349879 3.589648 3.017062 3.059682 1.029306 4.747560 4.851572 3.605756 2.050780 5.464008 4.885548 3.300164 2.640107 6.918143 5.891927 4.482562 4.011933 5.874782 0.000000 4.587913 6.889310 7.308660 7.611042 5.123941 3.445114 2.086898 4.130300 3.973085 4.737253 6.605816 1.104286 4.648454 5.038964 2.192205 4.091766 4.942400 6.037464 2.783976 5.342515 5.770168 6.745165 6.240069 5.615700 0.000000 5.217220 5.811844 7.994474 8.009109 6.026083 2.744713 2.142001 3.830403 2.565466 4.224046 6.448318 1.106678 4.863828 4.662335 2.193900 4.832030 5.054244 5.379757 2.848065 6.293351 5.922289 6.236867 6.757606 4.906562 1.808938 0.000000 2.867764 5.684116 5.968150 7.804211 6.096490 2.930979 3.420365 2.135483 4.390337 2.723144 6.151430 4.820672 1.106408 3.655565 5.841234 2.197220 3.816454 4.974529 7.233964 2.825057 5.204002 6.058135 6.013459 3.114523 4.981166 5.213071 0.000000 4.616299 6.735353 7.735595 9.587683 7.740341 3.626164 4.447259 2.046602 4.710667 3.975704 7.847922 5.603800 1.103992 5.181989 6.890451 2.191903 5.550992 6.398208 8.128923 2.801218 6.961188 7.613133 7.795455 4.086550 5.623625 5.734729 1.804583 0.000000 4.055285 6.126158 5.777966 5.327106 3.212728 4.196220 2.633067 5.460832 4.809028 4.657171 4.675839 2.161239 5.867863 4.204958 1.105974 5.603287 3.756409 4.880855 2.188731 6.626040 3.993837 5.093341 4.293837 5.618496 2.544503 3.093457 5.714256 6.956963 0.000000 4.845078 5.013479 6.716058 5.967961 4.571120 3.721965 2.741250 5.295885 3.793085 4.250390 4.579868 2.164795 6.099644 3.881608 1.106277 6.200129 4.025942 4.183145 2.188757 7.451331 4.331667 4.538036 5.110690 5.025380 3.096587 2.500445 5.994769 7.105794 1.781695 0.000000 3.188267 7.069963 6.372912 7.908312 5.427292 3.321785 2.725679 2.784540 4.667152 4.071322 6.837756 3.575786 2.165735 4.732408 4.733475 1.105580 4.486737 6.123184 5.818758 2.188125 5.697225 7.026653 6.128789 4.840887 3.197399 4.175234 2.521776 3.095519 4.570671 5.332445 0.000000 4.807688 7.911200 8.040900 9.650656 7.204487 3.916999 3.904318 2.695391 4.935311 4.971776 8.370879 4.540326 2.161507 5.964744 5.944177 1.105995 6.008915 7.299290 6.863593 2.188934 7.314058 8.376660 7.864920 5.494203 4.093735 4.772369 3.096533 2.524860 6.020195 6.519432 1.783739 0.000000 6.279397 8.049076 8.162953 7.575313 5.339841 5.575014 4.146874 6.610797 5.728560 6.623136 7.134349 2.807292 7.192512 6.492424 2.203367 6.620367 6.235185 7.128652 1.105980 7.730317 6.539210 7.433385 6.727492 7.513609 2.601668 3.240987 7.386458 8.199244 2.549149 3.114606 5.638153 6.634199 0.000000 6.579099 7.451504 7.983270 6.783645 5.183311 5.950593 4.649881 7.312002 5.950173 6.679508 6.342215 3.496190 8.002246 6.258949 2.192323 7.696817 6.058450 6.555575 1.104008 8.838975 6.054308 6.609787 6.299176 7.512806 3.802214 3.847820 8.014200 9.040343 2.531426 2.527064 6.699827 7.862638 1.784666 0.000000 6.820500 7.239108 8.860711 8.050114 6.261635 5.223604 4.215091 6.470278 4.899733 6.343617 7.079804 2.805814 7.379888 6.290779 2.205590 7.129826 6.406474 6.673931 1.105871 8.447118 6.758606 7.070537 7.285580 7.080158 3.139231 2.671117 7.604619 8.322126 3.116097 2.557116 6.269931 7.085449 1.788745 1.785034 0.000000 3.529049 8.120263 6.031454 8.379491 6.218272 5.123126 4.870321 4.222206 6.619727 5.128600 7.569205 5.989447 2.806347 5.682180 6.949117 2.204833 5.215349 7.080135 8.145265 1.106341 6.339905 7.884276 6.547825 5.686591 5.681730 6.636028 2.644766 3.170618 6.545188 7.439190 2.553416 3.116019 7.958109 8.909002 8.708702 0.000000 4.715116 9.263740 7.304138 9.416673 6.876964 5.697601 5.243263 4.689464 7.030366 6.201294 8.763941 5.998426 3.498006 6.844936 7.085764 2.193835 6.394317 8.269825 8.024067 1.104179 7.502102 9.102386 7.616064 6.829792 5.397083 6.593002 3.833378 3.814417 6.768017 7.777704 2.530247 2.534037 7.625118 8.873810 8.532863 1.784006 0.000000 5.044741 8.867648 7.778074 10.045150 7.821036 5.530789 5.618051 4.166377 6.814026 5.873871 8.983647 6.612093 2.806133 6.748295 7.826101 2.205093 6.575918 8.124175 8.922760 1.106139 7.830148 9.113560 8.200347 6.257258 6.230662 7.028200 3.202293 2.619029 7.630512 8.333890 3.115369 2.552466 8.692573 9.814884 9.313918 1.788412 1.784865 0.000000 5.659122 2.932665 5.685987 4.628578 5.856798 5.921947 5.984567 7.333276 6.228453 4.646899 2.094771 6.684884 7.801975 3.461226 6.072062 8.629947 3.869874 2.183368 7.258941 9.478459 3.326162 1.093620 4.537080 4.752415 7.643398 6.991765 7.055859 8.552045 5.921225 5.185458 8.083277 9.388990 8.146598 7.145827 7.634735 8.954084 10.184849 10.154000 0.000000 C12H16Cl5N2O3P 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 0 428.3787609999999 AuxInfo=1/0/N:19,20,15,16,12,13,22,18,17,14,21,23,2,1,3,4,5,11,10,9,7,8,6/E:(1,2)(3,4)(5,6)(15,16,17)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,18.2,20.1,23.4/rA:39ClClClClClP4OOO1NN2CCC3CCC3C3CCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;;s7;s8;s10;s12;s13;s1s14;s2s14;s15;s16;s11s17;s11s18;s3s4s5s21;s10;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1931238 0.1221600 0.1077690 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= 18915 NPrTT= 89778 LenC2= 15285 LenP2D= 43572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.19D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 291 291 291 292 292 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -3441.41160513113 -3439.67826395700 1.733341174122 -3439.19299190645 0.485272050554 -3441.54362973355 -2.350637827104 -3441.96253697219 -0.418907238638 -3441.93489774375 0.027639228440 -3442.01170486547 -0.076807121714 -3442.02678446712 -0.015079601655 -3442.02800691231 -0.001222445192 -3442.02822109415 -0.000214181835 -3442.02823853383 -0.000017439686 -3442.02824507344 -0.000006539604 -3442.02864555632 -0.000400482882 -3442.02864184082 0.000003715497 -3442.02864818897 -0.000006348145 -3442.02864926626 -0.000001077295 -3442.02864992475 -0.000000658489 -3442.02864994093 -0.000000016181 -3442.02864994173 -0.000000000801 -3442.02864994185 -0.000000000118 -3442.02864994193 -0.000000000075 -3442.02864994201 -0.000000000081 -3442.02864994 22 3.430662258335e+03 -1.448468276088e+04 4.441939814168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311152 IEndB= 311152 NGot= 939524096 MDV= 939325995 LenX= 939325995 LenY= 939229454 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 4.74D+02 8.09D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 2.12D+02 2.64D+00. 117 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 1.50D+00 1.26D-01. 117 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 2.09D-03 5.92D-03. 90 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 1.24D-06 9.85D-05. 19 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 1.88D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 4.21D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.93D-14 Solved reduced A of dimension 580 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.889 2.940 251.829 11.203 -0.569 188.700 469.882 -5.328 495.759 26.811 1.204 314.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5815.300S 2017-10-26T07:06:36.000+02:00 -100.74454 -100.73541 -100.72743 -100.72610 -100.72446 -76.52734 -18.80757 -18.80388 -18.75678 -14.05779 -14.04771 -10.09205 -10.01916 -10.01661 -10.01047 -10.00893 -9.98262 -9.96489 -9.96276 -9.90637 -9.90472 -9.89674 -9.89593 -9.22327 -9.21447 -9.20612 -9.20476 -9.20316 -7.04921 -7.04076 -7.03532 -7.03475 -7.03280 -7.03147 -7.03028 -7.02645 -7.02554 -7.01793 -7.01756 -7.01649 -7.01625 -7.01478 -7.01418 -6.49625 -4.71301 -4.71216 -4.71198 -0.98315 -0.94356 -0.93060 -0.89688 -0.88359 -0.86056 -0.82711 -0.81784 -0.76665 -0.76455 -0.74053 -0.72813 -0.72319 -0.71952 -0.64893 -0.63542 -0.62646 -0.61191 -0.57987 -0.56471 -0.54778 -0.53567 -0.52180 -0.50560 -0.48041 -0.47037 -0.45740 -0.45406 -0.44404 -0.44121 -0.43638 -0.43347 -0.41759 -0.40613 -0.40056 -0.39647 -0.39194 -0.38841 -0.37776 -0.36850 -0.35256 -0.34659 -0.33927 -0.33805 -0.32890 -0.32419 -0.32152 -0.31505 -0.31310 -0.31002 -0.30658 -0.30303 -0.30067 -0.29912 -0.28983 -0.28767 -0.28317 -0.27933 -0.27362 -0.26776 -0.26377 -0.26270 -0.25809 -0.24833 -0.24412 -0.23680 -0.11500 -0.10512 -0.09685 -0.06814 -0.05788 -0.05523 -0.03315 -0.02790 0.00357 0.01788 0.03865 0.04752 0.06788 0.07327 0.08457 0.09353 0.10050 0.10213 0.10453 0.11116 0.11520 0.12346 0.13526 0.14350 0.14588 0.15244 0.16120 0.16640 0.16875 0.17061 0.17833 0.18470 0.19599 0.19711 0.19785 0.20637 0.20930 0.21406 0.21944 0.22488 0.23568 0.24436 0.25496 0.26486 0.26842 0.26974 0.27147 0.28024 0.28511 0.28637 0.29083 0.30439 0.30806 0.31372 0.31665 0.32269 0.33242 0.33806 0.34067 0.35366 0.35849 0.36886 0.37325 0.37534 0.38190 0.39173 0.39915 0.40639 0.40881 0.42188 0.43035 0.44354 0.45021 0.46360 0.48052 0.48714 0.50106 0.50679 0.52416 0.54126 0.54423 0.56261 0.56511 0.58752 0.59320 0.59852 0.60957 0.61052 0.62012 0.63631 0.63841 0.66289 0.67387 0.67694 0.68290 0.69886 0.70687 0.71481 0.73331 0.73848 0.74048 0.75460 0.76598 0.77107 0.77891 0.79529 0.81403 0.82729 0.83845 0.86012 0.87528 0.87620 0.88391 0.89567 0.91125 0.91908 0.92718 0.94841 0.96031 0.96566 0.96914 0.98177 1.00028 1.00417 1.01790 1.04120 1.04518 1.04942 1.06247 1.07146 1.07407 1.08592 1.09003 1.09501 1.10889 1.12293 1.14957 1.16716 1.17231 1.19372 1.21727 1.23271 1.25771 1.32669 1.35208 1.40443 1.46305 1.54558 1.58100 1.70965 4.64211 4.66763 4.73048 5.82589 5.83477 5.84364 5.86518 5.86997 5.87169 5.87762 5.88268 5.89127 5.89388 5.90630 5.90843 5.92115 5.94655 6.01736 6.24975 8.58926 8.68416 8.73322 8.79530 8.88587 22.24444 22.45858 22.46404 22.47298 22.52670 22.55529 22.58323 22.58620 22.61475 22.64046 22.64368 22.68739 31.48001 31.49338 41.44723 41.47406 41.52264 166.61096 217.46534 217.56186 217.61611 217.69861 217.80346 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 Cl Cl Cl Cl Cl P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.029531 0.000758 0.098349 0.149265 0.094987 1.347071 -0.539595 -0.485907 -0.574094 -0.782489 0.007905 -0.238003 -0.259077 0.700245 -0.346254 -0.359438 -0.289040 -0.230869 -0.676010 -0.673267 0.417284 -0.368973 -0.755376 0.349107 0.217541 0.241586 0.224931 0.223735 0.221309 0.213523 0.231077 0.219803 0.211209 0.230332 0.216478 0.212707 0.228107 0.211588 0.279963 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl Cl P O O O N N C C C C C C C C C C C C 0.029531 0.000758 0.098349 0.149265 0.094987 1.347071 -0.539595 -0.485907 -0.574094 -0.433382 0.007905 0.221125 0.189589 0.700245 0.088579 0.091442 -0.289040 -0.230869 -0.017992 -0.020866 0.417284 -0.089010 -0.755376 0.00000 -2.90185592e-01 -5.08669107e-01 -2.54652291e-01 2.56888763e+02 2.93991374e+00 2.51829064e+02 1.12031572e+01 -5.68692585e-01 1.88699505e+02 -22.8054 -5.5678 -0.0009 -0.0008 0.0006 2.8267 6.4610 21.6316 28.2681 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.0791 21.5643 28.1987 29.6322 32.9113 42.9070 57.1851 64.2159 73.8405 77.9223 108.7110 115.7500 126.3253 138.0096 159.7258 163.2309 164.6790 184.4642 197.9997 208.2487 224.2000 224.8735 226.5206 246.9560 256.0094 261.8883 266.9930 278.0355 298.8270 306.5858 338.8134 358.2228 368.7720 377.4692 406.8815 432.5540 445.9850 477.4605 510.5690 518.4208 535.5900 603.1520 611.0264 628.9323 687.6236 710.9170 728.7892 741.8595 763.7959 770.2390 776.7959 820.1595 833.8627 880.8464 881.6317 888.9467 890.7398 902.1615 943.0678 952.3950 989.8826 1042.9735 1043.7792 1047.9863 1053.3795 1122.2861 1123.6805 1151.0042 1152.3340 1219.1421 1234.0872 1238.8855 1240.1793 1287.0430 1288.5684 1305.9393 1310.3063 1315.9063 1340.4835 1364.4963 1368.0485 1395.2880 1395.9091 1413.6363 1414.7390 1466.1339 1468.5872 1476.6298 1478.2536 1479.5498 1481.5314 1488.3143 1491.8541 1513.3503 1527.6020 2979.3942 2981.6592 2996.5683 3001.5860 3004.2910 3011.3027 3046.7561 3050.8710 3072.1358 3072.3319 3084.8506 3087.1338 3089.2927 3092.8429 3165.3366 3462.8698 2.8687 6.0523 5.2663 3.4743 6.7338 9.4730 7.3274 3.2990 5.0968 4.0627 1.7960 5.8019 9.1805 5.8988 10.6015 11.2677 3.6644 19.5736 17.2171 3.9353 1.3214 1.2301 4.6344 5.2845 7.4337 4.0190 5.5632 5.9669 8.0362 6.0567 5.5033 18.8643 9.7512 8.5662 10.1080 4.8178 10.4915 4.9178 2.7651 8.0089 4.9459 7.6461 8.2599 6.6580 8.2650 7.5288 9.0463 10.1664 1.0972 1.0815 9.7480 6.3438 5.0006 1.5035 1.6523 1.6591 1.2803 1.4134 4.5359 5.5650 7.8774 3.1951 3.0106 9.0889 13.4748 2.2199 2.1566 1.5523 1.5615 2.8287 4.2165 1.2552 1.2537 1.1068 1.1308 1.3167 1.2508 4.1086 6.8102 1.3350 1.3234 1.2022 1.2012 2.6070 1.5091 1.0843 1.0775 1.0566 1.0426 1.0423 1.0410 1.0837 1.0931 7.0307 6.5723 1.0361 1.0359 1.0597 1.0603 1.0579 1.0579 1.1014 1.1008 1.1039 1.1029 1.0990 1.0991 1.1069 1.1069 1.0934 1.0736 0.0008 0.0017 0.0025 0.0018 0.0043 0.0103 0.0141 0.0080 0.0164 0.0145 0.0125 0.0458 0.0863 0.0662 0.1594 0.1769 0.0586 0.3924 0.3977 0.1006 0.0391 0.0367 0.1401 0.1899 0.2871 0.1624 0.2337 0.2718 0.4228 0.3354 0.3722 1.4263 0.7813 0.7191 0.9859 0.5311 1.2295 0.6605 0.4247 1.2682 0.8359 1.6389 1.8170 1.5517 2.3025 2.2419 2.8309 3.2966 0.3771 0.3780 3.4656 2.5142 2.0486 0.6873 0.7567 0.7724 0.5985 0.6778 2.3768 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