Gaussian 09 GINC-KIMIK2029 CBGUSER 000242979 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 355.71189999999973 0 1 AuxInfo=1/0/N:27,19,18,6,14,7,13,24,25,20,21,5,22,17,9,26,23,12,11,15,16,8,10,1,4,3,2/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:46ClONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s7s8;s3;s10;s10;s8;s9;s4s11;s4s12;s11;s13;s14s18;s12;s15;s16;s2s17;s20;s21s23;s1s22s24;s2;s5;s5;s6;s6;s7;s7;s13;s14;s17;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2700.inp" -scrdir="/scratch/" chk=000242979.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 000242979 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R45 R46 R47 R48 R49 R50 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 27 27 27 26 23 27 5 8 10 15 16 6 28 29 7 30 31 9 32 33 9 13 14 11 12 15 17 16 20 18 34 19 35 21 22 23 36 19 37 38 24 39 25 40 26 41 25 26 42 43 44 45 46 1.7264 1.3791 1.4469 1.4969 1.4386 1.4521 1.3618 1.3565 1.5329 1.1105 1.1155 1.5324 1.1097 1.1055 1.5033 1.1093 1.1111 1.4146 1.41 1.4013 1.4198 1.4118 1.439 1.4308 1.4419 1.4452 1.3933 1.0892 1.396 1.0893 1.4506 1.4493 1.3749 1.0916 1.3992 1.0891 1.0872 1.362 1.0944 1.3605 1.0937 1.3592 1.0922 1.4396 1.4363 1.09 1.0874 1.0936 1.0934 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 23 5 5 8 15 3 3 3 6 6 28 5 5 5 7 7 30 6 6 6 9 9 32 3 3 9 7 7 8 3 3 11 10 10 15 10 10 16 8 8 18 9 9 19 4 4 11 4 4 12 11 11 23 13 13 19 14 14 18 12 12 24 15 15 25 16 16 26 2 2 17 20 20 26 21 21 23 1 1 22 2 2 2 44 44 45 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 8 10 10 16 6 28 29 28 29 29 7 30 31 30 31 31 9 32 33 32 33 33 9 13 13 8 14 14 11 12 12 15 17 17 16 20 20 18 34 34 19 35 35 11 21 21 12 22 22 23 36 36 19 37 37 18 38 38 24 39 39 25 40 40 26 41 41 17 25 25 26 42 42 23 43 43 22 24 24 44 45 46 45 46 46 118.2876 116.6309 113.6953 116.9528 118.5837 112.7902 109.9617 105.9579 110.8503 110.058 106.9497 109.8116 110.2489 110.1988 110.1369 110.4626 105.9216 112.0865 109.6453 109.9847 110.2173 108.9346 105.7764 121.8637 117.9083 120.0567 121.5518 119.5332 118.915 123.9301 116.3301 119.7396 117.501 124.2157 118.28 118.3021 123.3432 118.3516 119.8846 119.999 120.1145 120.902 119.5645 119.5322 123.2583 117.0547 119.6845 122.6068 117.9443 119.4488 119.9489 120.2572 119.7921 120.3378 119.7004 119.9617 119.886 120.0414 120.0721 121.189 117.7589 121.0482 120.7181 117.238 122.0439 118.8239 118.0504 123.1257 113.7285 123.9338 122.3349 119.3437 121.8539 118.8016 119.0271 121.0569 119.916 120.0131 117.1588 122.8278 110.5275 110.4799 101.5272 112.225 110.7486 110.8461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 D125 D126 D127 27 27 23 23 23 8 8 8 10 10 10 5 5 10 10 5 5 8 8 16 16 15 15 3 3 3 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 32 32 33 33 3 3 13 13 3 3 9 9 7 7 8 8 3 3 12 12 3 3 11 11 10 10 17 17 10 10 15 15 10 10 20 20 10 10 16 16 8 8 34 34 9 9 35 35 4 4 11 11 4 4 12 12 11 11 36 36 13 13 37 37 12 12 39 39 15 15 40 40 16 16 41 41 2 2 17 17 20 20 42 42 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 27 27 27 5 5 5 5 5 5 8 8 8 8 10 10 10 10 15 15 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 17 25 44 45 46 6 28 29 6 28 29 9 13 9 13 11 12 11 12 11 21 12 22 7 30 31 7 30 31 7 30 31 9 32 33 9 32 33 9 32 33 8 14 8 14 8 14 7 14 7 14 18 34 18 34 19 35 19 35 15 17 15 17 16 20 16 20 4 21 4 21 23 36 23 36 4 22 4 22 24 39 24 39 19 37 19 37 18 38 18 38 25 40 25 40 26 41 26 41 2 25 2 25 14 38 14 38 26 42 26 42 23 43 23 43 1 24 1 24 21 43 21 43 1 22 1 22 -177.3246 3.2728 61.1827 -63.6362 178.7273 -35.0064 -159.2944 85.4625 105.6896 -18.5984 -133.8414 2.6078 -172.6346 -136.7968 47.9608 -87.8801 91.9533 52.6826 -127.484 0.5744 -179.9999 0.3041 -179.7939 57.7624 -63.7662 179.665 -178.4389 60.0325 -56.5363 -60.3289 178.1426 61.5737 -47.984 -170.7258 73.3613 73.6116 -49.1302 -165.0431 -169.7291 67.5291 -48.3838 17.5865 -162.5224 140.0037 -40.1051 -104.3608 75.5303 6.3615 -173.5303 -178.4962 1.612 174.14 -5.3588 -1.1918 179.3094 179.1402 -0.4369 -0.9658 179.4571 -179.9546 0.7144 0.2173 -179.1137 -179.2614 1.3982 0.5795 -178.761 -0.8361 179.7526 178.5357 -0.8756 179.6932 -0.7971 0.367 179.8767 -0.8804 179.219 178.4935 -1.4071 -179.5023 1.211 1.1575 -178.1291 0.1005 -179.7995 179.5987 -0.3012 -0.1114 -179.8611 179.4658 -0.2839 -178.731 1.2363 0.7162 -179.3164 -179.2227 0.6869 0.6825 -179.4079 -179.0872 0.3261 1.4007 -179.1859 0.5536 -179.6968 -179.5467 0.2029 -0.1648 -179.8348 179.0984 -0.5717 -0.0308 179.9798 -179.9965 0.014 -179.8694 0.3459 0.2259 -179.5589 178.8492 -1.1613 -0.5035 179.486 179.5894 -0.6202 -0.7305 179.06 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 276 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 46 46 46 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= 20910 NPrTT= 106653 LenC2= 17972 LenP2D= 56228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.46D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00482 0.00656 0.00814 0.01067 0.01327 0.01407 0.01448 0.01598 0.01617 0.01643 0.01678 0.01707 0.01760 0.01844 0.01861 0.01883 0.01910 0.01928 0.01972 0.02023 0.02045 0.02051 0.02067 0.02095 0.02106 0.02115 0.02119 0.02129 0.02143 0.02145 0.02179 0.02257 0.02298 0.02398 0.03064 0.03423 0.03504 0.04795 0.05200 0.05708 0.06179 0.07622 0.07763 0.08996 0.09394 0.09887 0.10315 0.10627 0.11932 0.15116 0.15846 0.15956 0.15999 0.15999 0.15999 0.16000 0.16000 0.16004 0.16027 0.16034 0.16083 0.16329 0.18948 0.19751 0.20716 0.21954 0.22436 0.22522 0.22699 0.23563 0.23999 0.24190 0.24486 0.24583 0.24893 0.24943 0.24957 0.24973 0.25129 0.26071 0.26690 0.27800 0.28528 0.29481 0.30915 0.31997 0.32109 0.32477 0.32552 0.32649 0.32693 0.33039 0.33536 0.33816 0.34375 0.34391 0.34412 0.34421 0.34531 0.34779 0.34808 0.34888 0.34912 0.34935 0.35118 0.35141 0.35880 0.36768 0.37113 0.37370 0.38196 0.38414 0.39090 0.39205 0.39695 0.39799 0.40056 0.40703 0.41468 0.43907 0.44802 0.45657 0.46052 0.46494 0.48515 0.49021 0.50307 0.50662 0.50896 0.51727 0.52309 0.53346 RFO step: Lambda=-3.10288515D-07. 1 2 3 0.00140130 0.00000120 0.00000000 0.00000058 0.00000009 0.00000009 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 R45 R46 R47 R48 R49 R50 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 A82 A83 A84 A85 A86 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 D120 D121 D122 D123 D124 D125 D126 D127 3.44923 2.65034 2.77008 2.80922 2.68958 2.69583 2.59215 2.58410 2.91453 2.08256 2.09941 2.91640 2.09030 2.08990 2.88580 2.09064 2.09716 2.70344 2.69063 2.67314 2.71933 2.70160 2.76344 2.70130 2.76156 2.72075 2.65837 2.06884 2.66648 2.07466 2.71516 2.72303 2.64072 2.06350 2.67505 2.07058 2.06927 2.62913 2.06687 2.62651 2.06739 2.61546 2.06446 2.72074 2.70724 2.06664 2.06732 2.09206 2.09231 2.07824 2.06429 2.05452 2.08180 2.14217 2.05181 1.91347 1.88809 1.93327 1.94189 1.90222 1.88498 1.90673 1.90230 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1.91356 1.88837 1.93335 1.94186 1.90195 1.88481 1.90682 1.90239 1.91465 1.93267 1.92714 1.87986 1.95985 1.92508 1.90240 1.91419 1.90677 1.85232 2.09887 2.09803 2.08583 2.11963 2.09436 2.06920 2.11923 2.09195 2.07057 2.05372 2.15482 2.07386 2.07319 2.14471 2.06463 2.10667 2.08133 2.09515 2.12916 2.06655 2.08743 2.16504 2.04825 2.06948 2.15121 2.04994 2.08191 2.10761 2.10804 2.06747 2.09856 2.08492 2.09965 2.07689 2.10174 2.10456 2.11976 2.07748 2.08545 2.12123 2.04020 2.12173 2.08488 2.05600 2.14224 2.02192 2.15333 2.10792 2.07718 2.11466 2.09124 2.08560 2.09071 2.10684 2.09078 2.05588 2.13640 1.94547 1.94590 1.83029 1.91586 1.91194 1.91246 -3.13520 0.01278 1.06982 -1.07792 3.13712 -0.82715 -2.94781 1.27254 2.21457 0.09391 -1.96892 0.26806 -2.84098 -2.76994 0.40420 -2.00100 1.08221 1.03547 -2.16450 0.02452 3.13481 0.01053 3.13503 1.08264 -1.03134 -3.08575 -3.11236 1.05685 -0.99757 -1.03606 3.13315 1.07874 -0.79707 -2.93784 1.31823 1.29841 -0.84237 -2.86948 -2.90426 1.23816 -0.78895 0.25976 -2.88282 2.40667 -0.73591 -1.85304 1.28757 0.02898 -3.11164 3.13826 -0.00236 3.12003 -0.01156 0.01074 -3.12085 3.13744 0.00648 -0.00510 -3.13607 3.08231 -0.01619 -0.00160 -3.10009 -3.05165 0.12941 0.03318 -3.06894 -0.02917 -3.13911 3.07139 -0.03855 3.12611 -0.02766 0.02809 -3.12569 -0.03973 3.11925 3.06422 -0.05999 -3.13713 0.03847 0.04375 -3.06384 -0.01171 3.14113 3.11980 -0.01054 0.00425 -3.13733 3.13509 -0.00649 -3.09139 0.04347 0.02067 -3.12765 -3.09336 0.03704 0.03185 -3.12093 -3.13431 0.00108 0.01919 -3.12860 0.00421 -3.13739 3.13446 -0.00715 0.00121 -3.12470 3.10865 -0.01726 0.00837 3.14090 -3.12618 0.00635 3.13869 0.01456 0.00887 -3.11526 3.11508 -0.01737 -0.01983 3.13091 3.12692 -0.03180 -0.03014 3.09432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000024 0.007706 0.001401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.625322e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 27 27 27 26 23 27 5 8 10 15 16 6 28 29 7 30 31 9 32 33 9 13 14 11 12 15 17 16 20 18 34 19 35 21 22 23 36 19 37 38 24 39 25 40 26 41 25 26 42 43 44 45 46 1.8253 1.4025 1.4659 1.4866 1.4233 1.4266 1.3717 1.3674 1.5423 1.102 1.111 1.5433 1.1061 1.1059 1.5271 1.1063 1.1098 1.4306 1.4238 1.4146 1.439 1.4296 1.4624 1.4295 1.4614 1.4398 1.4067 1.0948 1.411 1.0979 1.4368 1.441 1.3974 1.092 1.4156 1.0957 1.095 1.3913 1.0937 1.3899 1.094 1.384 1.0925 1.4398 1.4326 1.0936 1.094 1.1071 1.1072 1.0998 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 23 5 5 8 15 3 3 3 6 6 28 5 5 5 7 7 30 6 6 6 9 9 32 3 3 9 7 7 8 3 3 11 10 10 15 10 10 16 8 8 18 9 9 19 4 4 11 4 4 12 11 11 23 13 13 19 14 14 18 12 12 24 15 15 25 16 16 26 2 2 17 20 20 26 21 21 23 1 1 22 2 2 2 44 44 45 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 8 10 10 16 6 28 29 28 29 29 7 30 31 30 31 31 9 32 33 32 33 33 9 13 13 8 14 14 11 12 12 15 17 17 16 20 20 18 34 34 19 35 35 11 21 21 12 22 22 23 36 36 19 37 37 18 38 38 24 39 39 25 40 40 26 41 41 17 25 25 26 42 42 23 43 43 22 24 24 44 45 46 45 46 46 118.2752 117.7154 119.2786 122.7375 117.56 109.6335 108.1796 110.768 111.2621 108.989 108.0012 109.2478 108.9939 109.6994 110.741 110.431 107.6989 112.2845 110.302 108.997 109.693 109.2438 106.1239 120.2656 120.2043 119.5049 121.4402 120.0004 118.5594 121.4316 119.8561 118.6328 117.6715 123.4609 118.8232 118.7848 122.8732 118.3045 120.7055 119.2462 120.046 121.9913 118.4085 119.5973 124.0449 117.3585 118.5733 123.2541 117.4553 119.283 120.7599 120.7885 118.4481 120.2375 119.4631 120.2962 118.9977 120.4216 120.5807 121.4528 119.0337 119.4858 121.5376 116.8952 121.566 119.445 117.8144 122.7374 115.8491 123.3806 120.7691 119.0025 121.1606 119.8306 119.4985 119.7832 120.7162 119.7791 117.7929 122.4208 111.4712 111.4996 104.8748 109.7743 109.5352 109.5632 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 D124 D125 D126 27 27 23 23 23 8 8 8 10 10 10 5 5 10 10 5 5 8 8 16 16 15 15 3 3 3 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 32 32 33 33 3 3 13 13 3 3 9 9 7 7 8 8 3 3 12 12 3 3 11 11 10 10 17 17 10 10 15 15 10 10 20 20 10 10 16 16 8 8 34 34 9 9 35 35 4 4 11 11 4 4 12 12 11 11 36 36 13 13 37 37 12 12 39 39 15 15 40 40 16 16 41 41 2 2 17 17 20 20 42 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 23 23 27 27 27 5 5 5 5 5 5 8 8 8 8 10 10 10 10 15 15 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 17 25 44 45 46 6 28 29 6 28 29 9 13 9 13 11 12 11 12 11 21 12 22 7 30 31 7 30 31 7 30 31 9 32 33 9 32 33 9 32 33 8 14 8 14 8 14 7 14 7 14 18 34 18 34 19 35 19 35 15 17 15 17 16 20 16 20 4 21 4 21 23 36 23 36 4 22 4 22 24 39 24 39 19 37 19 37 18 38 18 38 25 40 25 40 26 41 26 41 2 25 2 25 14 38 14 38 26 42 26 42 23 43 23 43 1 24 1 24 21 43 21 43 1 22 1 -179.5412 0.8445 61.2298 -61.8403 179.6708 -47.4061 -168.8993 72.9098 126.8059 5.3126 -112.8783 15.3721 -162.7927 -158.6251 23.2101 -114.6679 62.0452 59.2393 -124.0476 1.4156 179.6296 0.6149 179.5988 62.0572 -59.0674 -176.7614 -178.3214 60.554 -57.14 -59.3354 179.54 61.846 -45.6974 -168.3751 75.4871 74.3592 -48.3185 -164.4563 -166.4334 70.8888 -45.2489 14.9097 -165.145 137.9307 -42.124 -106.1331 73.8122 1.6399 -178.3062 179.8175 -0.1286 178.7895 -0.6432 0.6107 -178.8219 179.7587 0.3768 -0.2944 -179.6763 176.6757 -0.87 -0.0765 -177.6223 -174.8987 7.3701 1.9061 -175.8252 -1.6955 -179.8893 175.9675 -2.2262 179.1364 -1.5452 1.6173 -179.0643 -2.296 178.7377 175.5398 -3.4265 -179.7452 2.1808 2.5133 -175.5607 -0.6741 179.9738 178.7541 -0.598 0.2378 -179.7388 179.6125 -0.364 -177.1179 2.4879 1.197 -179.1972 -177.2195 2.1461 1.8063 -178.8281 -179.5565 0.0686 1.1095 -179.2654 0.2494 -179.774 179.5961 -0.4274 0.0541 -179.0309 178.1196 -0.9654 0.4814 179.958 -179.1061 0.3705 179.8492 0.844 0.5162 -178.4889 178.4478 -1.0238 -1.1481 179.3803 179.1611 -1.815 -1.7415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 355.71189999999973 AuxInfo=1/0/N:27,19,18,6,14,7,13,24,25,20,21,5,22,17,9,26,23,12,11,15,16,8,10,1,4,3,2/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:46ClONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s7s8;s3;s10;s10;s8;s9;s4s11;s4s12;s11;s13;s14s18;s12;s15;s16;s2s17;s20;s21s23;s1s22s24;s2;s5;s5;s6;s6;s7;s7;s13;s14;s17;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.337800 0.000000 6.745245 5.170388 0.000000 5.082143 5.536800 4.293829 0.000000 7.291283 5.535358 1.496944 5.081176 0.000000 8.757816 4.876929 2.523523 5.960646 1.532858 0.000000 9.601144 5.170781 2.964513 6.874009 2.508029 1.532413 0.000000 7.833997 4.892995 1.438566 5.141787 2.498169 2.856025 2.546888 0.000000 9.138393 4.949253 2.493826 6.364234 2.860184 2.518062 1.503310 1.414613 0.000000 5.951047 4.825349 1.452096 2.844082 2.469115 3.454440 4.176288 2.464083 3.670360 0.000000 6.746643 3.640338 2.534993 2.464688 3.353835 3.844519 4.591158 3.096971 4.103648 1.419841 0.000000 4.539636 6.070721 2.433205 2.455027 3.283307 4.563840 5.351424 3.560203 4.852013 1.411834 2.449082 0.000000 7.752343 5.264275 2.440562 5.146868 3.784247 4.251494 3.835302 1.409995 2.446882 2.944033 3.440302 3.787328 0.000000 10.185351 5.392809 3.755935 7.377652 4.254707 3.805227 2.510056 2.425222 1.401302 4.827996 5.125823 5.983795 2.798582 0.000000 6.318267 4.175840 3.812688 1.361832 4.593274 5.172715 6.018029 4.451386 5.525211 2.444081 1.438989 2.785129 4.553756 6.486996 0.000000 4.022229 6.325173 3.756949 1.356507 4.546181 5.704174 6.594160 4.781123 6.084651 2.450035 2.800057 1.441892 4.824482 7.163709 2.337174 0.000000 8.172689 2.306098 3.035037 3.735525 3.635611 3.530399 4.080577 3.106049 3.677775 2.519480 1.430792 3.789095 3.578167 4.541071 2.463491 4.226764 0.000000 8.975178 5.673544 3.720967 6.363534 4.915692 5.105759 4.315913 2.426327 2.812894 4.304757 4.612371 5.165339 1.393301 2.419333 5.685302 6.137522 4.455785 0.000000 10.118996 5.740675 4.236686 7.384016 5.107997 4.931236 3.801889 2.802605 2.433489 5.088371 5.343023 6.119308 2.422476 1.396021 6.561943 7.192743 4.881024 1.399190 0.000000 3.972194 7.337821 2.851989 3.742205 3.509006 4.994845 5.665753 3.977922 5.206845 2.514954 3.798011 1.445225 4.206927 6.316266 4.227037 2.479293 5.031983 5.530023 6.457424 0.000000 7.475713 3.698700 5.030612 2.399099 5.726556 6.020143 6.827744 5.465084 6.370410 3.776388 2.498435 4.235488 5.510522 7.198013 1.450551 3.646565 2.835286 6.450424 7.239516 5.676318 0.000000 2.678667 7.745052 4.929783 2.404833 5.633132 6.921545 7.829176 5.996793 7.328742 3.774825 4.249324 2.496880 5.954356 8.399500 3.654131 1.449316 5.675217 7.241632 8.368378 2.840939 4.801901 0.000000 9.015484 1.379060 4.407781 4.160011 4.932966 4.648480 5.176234 4.393625 4.828770 3.754415 2.429327 4.875917 4.694835 5.497127 2.799982 4.993961 1.374890 5.374053 5.748498 6.218866 2.413300 6.397159 0.000000 2.703158 8.513452 4.213785 4.193033 4.774639 6.283038 6.996434 5.308885 6.547717 3.749869 4.894173 2.445871 5.400135 7.619186 5.015305 2.837268 6.222492 6.669718 7.677541 1.361964 6.418855 2.454980 7.318169 0.000000 8.721362 2.488146 5.271133 3.649626 5.871283 5.817776 6.492730 5.451944 6.098457 4.277044 2.859290 5.080037 5.576859 6.794488 2.443570 4.778169 2.465801 6.327862 6.903585 6.513686 1.360457 6.043431 1.439621 7.422836 0.000000 1.726400 8.668840 5.071126 3.635495 5.690476 7.126305 7.962849 6.174865 7.486255 4.225230 5.051684 2.814289 6.158363 8.559208 4.754712 2.418126 6.470814 7.436963 8.544058 2.415599 6.020981 1.359183 7.369726 1.436291 7.192982 0.000000 11.384689 1.446920 6.592066 6.403205 6.952853 6.257036 6.540732 6.303043 6.334913 6.138820 4.852530 7.300938 6.558540 6.646922 5.082812 7.367201 3.642185 6.850879 6.900328 8.629212 4.229223 8.734182 2.426233 9.744094 2.870372 9.766192 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5.416208 7.563483 1.436803 3.645886 2.839145 6.440920 7.458458 5.673748 0.000000 2.785043 7.815954 4.973947 2.400683 5.469583 6.885976 7.807204 6.082550 7.385584 3.800906 4.264192 2.504378 6.158068 8.504657 3.651527 1.440967 5.687784 7.479418 8.566761 2.849860 4.799507 0.000000 9.173148 1.402500 4.367774 4.219339 5.356322 5.447975 5.918772 4.497110 5.284660 3.794131 2.457517 4.922049 4.487178 5.930709 2.850521 5.043894 1.397411 5.240737 5.927073 6.258723 2.444460 6.440343 0.000000 2.796863 8.618006 4.315168 4.226052 4.457821 5.995775 6.733112 5.359437 6.449555 3.788670 4.934860 2.469614 5.655635 7.564733 5.045154 2.860891 6.261815 6.914837 7.786636 1.391278 6.438962 2.468606 7.387144 0.000000 8.854833 2.502376 5.224506 3.684774 6.230506 6.546594 7.163972 5.552741 6.517992 4.302791 2.865064 5.107447 5.408595 7.213827 2.466838 4.807422 2.466613 6.240186 7.107442 6.533898 1.389891 6.070060 1.439756 7.470676 0.000000 1.825256 8.768286 5.150174 3.663213 5.432928 6.940894 7.800456 6.251667 7.462559 4.266328 5.090911 2.837245 6.414623 8.585625 4.781327 2.439827 6.507506 7.707659 8.713530 2.433265 6.044359 1.384041 7.438531 1.432609 7.244698 0.000000 11.564342 1.465862 6.601119 6.476817 7.480375 7.206803 7.485370 6.465932 6.916171 6.220718 4.918725 7.384110 6.374257 7.235839 5.152389 7.442194 3.717302 6.723174 7.154954 8.710224 4.279575 8.799556 2.462421 9.849443 2.890460 9.863053 0.000000 6.533883 6.233338 2.108714 4.718934 1.102044 2.196799 3.489289 3.388906 3.907488 2.537976 3.546036 2.873895 4.572342 5.319247 4.510047 4.016499 4.158314 5.823111 6.144351 3.003290 5.711910 4.907621 5.410538 4.108313 6.097017 4.918078 7.594170 0.000000 6.940522 7.065164 2.148336 5.819129 1.110960 2.174394 2.735984 2.891591 3.110824 3.206160 4.473773 3.520062 4.100955 4.400377 5.617565 4.928245 4.989652 5.148360 5.280673 3.092105 6.890553 5.711982 6.364738 4.221540 7.215784 5.405294 8.510643 1.790379 0.000000 8.929439 4.899316 2.705090 5.984744 2.170885 1.106140 2.194176 3.128500 2.932465 3.572854 3.906920 4.669062 4.436680 4.159146 5.193987 5.749683 3.573193 5.318080 5.214706 5.164781 5.977694 6.948029 4.638065 6.445806 5.767411 7.212946 6.256827 2.528157 3.085404 0.000000 8.923465 6.683843 3.433039 6.996508 2.179836 1.105927 2.190071 3.944120 3.494291 4.495617 5.241412 5.236111 5.367351 4.711761 6.471831 6.453971 5.206133 6.216948 5.953488 5.263124 7.443106 7.418018 6.361681 6.394479 7.413112 7.367528 8.041263 2.517231 2.517601 1.786178 0.000000 10.518498 6.035451 3.868758 7.924528 3.476851 2.188720 1.106319 3.385888 2.166702 5.162821 5.641385 6.291023 4.564663 2.736847 7.080121 7.579104 5.098277 4.849177 4.107542 6.485248 7.851670 8.756434 6.134489 7.800759 7.469420 8.825531 7.371535 4.344043 3.791842 2.469086 2.607187 0.000000 9.545998 7.160558 3.528118 7.818546 2.877139 2.174482 1.109772 3.203600 2.163505 4.943153 5.833962 5.765806 4.432588 2.940016 7.236155 7.183052 5.706746 4.851415 4.250848 5.574808 8.262610 8.168687 6.957594 6.778086 8.160897 7.974716 8.584476 3.851907 2.654468 3.087980 2.427083 1.771291 0.000000 7.403889 5.114402 2.688820 4.443120 4.135373 4.918368 4.756260 2.179202 3.454527 2.627509 2.937362 3.378234 1.094782 3.902759 3.865209 4.223339 3.287781 2.172488 3.439202 3.978657 4.780841 5.359288 4.322479 5.127519 4.979388 5.710929 6.368740 4.717855 4.473849 4.991283 5.968848 5.506253 5.305916 0.000000 11.207446 6.546231 4.634294 8.647319 4.889444 4.207424 2.723923 3.436086 2.164253 5.888017 6.339146 7.010414 3.905945 1.097862 7.773921 8.312458 5.757770 3.431471 2.174065 7.141303 8.505442 9.489183 6.730022 8.448200 8.073633 9.524572 7.821060 5.952705 4.962767 4.539809 4.885204 2.556217 2.935296 5.000611 0.000000 8.848326 2.547136 2.675081 4.686534 3.613164 3.537441 3.800819 2.566501 3.168178 2.794327 2.198569 4.208622 2.980184 3.947266 3.489872 4.944961 1.091955 3.803781 4.233701 5.246459 3.930545 6.372898 2.144504 6.568148 3.445554 7.026056 4.010174 3.997269 4.566537 2.889128 4.555175 4.083954 4.834804 3.259312 4.738458 0.000000 9.662151 5.883655 4.633199 6.804664 5.901662 6.237048 5.469529 3.447899 3.942623 4.995879 5.112844 5.848394 2.166979 3.433406 6.068381 6.698709 4.893332 1.095705 2.183880 6.264273 6.655078 7.787449 5.619947 7.374582 6.469161 8.061961 6.965920 6.732834 6.102639 6.337163 7.288340 5.924543 5.925342 2.493862 4.343643 4.525537 0.000000 11.367939 6.574113 5.364643 8.617086 6.197677 5.982087 4.728521 3.941678 3.459409 6.253778 6.497903 7.306631 3.441715 2.180558 7.743286 8.420357 5.947933 2.186343 1.095012 7.557180 8.333982 9.578863 6.722197 8.789695 7.900952 9.719197 7.688796 7.222075 6.300547 6.178016 6.882051 4.818677 5.034846 4.347161 2.507771 5.157104 2.525423 0.000000 4.948514 7.554761 2.593661 4.663819 2.675348 4.173401 4.678048 3.487189 4.402328 2.757707 4.181535 2.190361 4.046958 5.523868 4.908656 3.481027 5.212451 5.257806 5.903585 1.093740 6.330951 3.942889 6.534780 2.151722 7.024048 3.427453 8.929076 2.788805 2.270892 4.793726 4.674802 5.770363 4.675684 3.877203 6.349903 5.188127 5.920073 6.921980 0.000000 7.530445 4.665678 5.933036 2.573963 6.894622 7.599749 8.408531 6.571335 7.773813 4.644312 3.468396 4.833885 6.360397 8.616157 2.164115 3.937645 3.932725 7.380179 8.461384 6.223948 1.094017 4.837665 3.451396 6.795909 2.172704 6.177567 4.960891 6.524156 7.756777 6.983064 8.389125 8.921170 9.279352 5.628424 9.575096 5.024338 7.509884 9.321161 6.999101 0.000000 2.957190 8.208414 5.926731 2.593318 6.457283 7.822003 8.784815 7.014500 8.343466 4.661891 4.869458 3.482223 7.010420 9.442860 3.961042 2.176913 6.250286 8.304655 9.447244 3.942097 4.857487 1.092466 6.809274 3.471628 6.213945 2.178168 9.050759 5.841331 6.763304 7.791618 8.350615 9.698701 9.197333 6.145859 10.443800 7.048787 8.536350 10.441799 5.035001 4.647594 0.000000 2.905301 9.570627 4.980417 5.317673 4.946381 6.453439 7.097646 5.930356 6.889504 4.685864 5.923400 3.466744 6.259949 7.956154 6.120886 3.953704 7.200754 7.431450 8.214251 2.169389 7.522909 3.445337 8.380878 1.093618 8.529476 2.192501 10.841011 4.674058 4.474929 7.044372 6.745240 8.188885 6.972572 5.821540 8.775812 7.409723 7.898180 9.178972 2.495610 7.887183 4.361928 0.000000 9.729386 2.779843 6.297187 4.552368 7.282796 7.511249 8.102645 6.560168 7.460739 5.396685 3.959003 6.169786 6.356619 8.068501 3.454677 5.766102 3.456491 7.069759 7.906950 7.602198 2.153860 6.952672 2.208781 8.495796 1.093976 8.185263 2.572147 7.136545 8.285205 6.669404 8.354914 8.321743 9.129288 5.936635 8.887287 4.344066 7.216324 8.622927 8.113758 2.506055 6.977116 9.565007 0.000000 11.608035 2.135968 6.996939 6.485995 8.029769 7.906102 8.118875 6.800265 7.375521 6.498806 5.153269 7.581208 6.480161 7.608762 5.212921 7.526447 4.088693 6.752921 7.326879 8.928972 4.213455 8.839657 2.791174 10.013669 2.881569 9.949400 1.107069 8.164835 9.018574 7.024877 8.807397 8.082445 9.194525 6.348363 8.267017 4.505015 6.822627 7.802160 9.203775 4.768214 9.021821 11.020628 2.372675 0.000000 11.565785 2.136420 6.992391 6.452474 7.752900 7.497381 7.972169 7.060279 7.551578 6.500930 5.158764 7.570300 7.092713 8.018738 5.201331 7.494540 4.096451 7.589177 8.046766 8.935076 4.201112 8.795659 2.795936 10.008252 2.879173 9.918143 1.107201 7.715838 8.826683 6.487181 8.243069 7.872067 9.074562 7.026063 8.601524 4.520315 7.882876 8.648351 9.236995 4.748298 8.961836 11.027821 2.371448 1.811318 0.000000 12.502369 2.045945 7.136568 7.478198 7.944658 7.477676 7.612353 6.854734 7.096696 6.943314 5.734031 8.191027 6.803846 7.267263 6.131009 8.373169 4.418000 6.982177 7.219100 9.460238 5.345936 9.759028 3.331883 10.659693 3.962391 10.768231 1.099756 8.147334 8.958040 6.517717 8.277609 7.343781 8.711729 6.947788 7.719332 4.468401 7.245031 7.641427 9.579918 6.056901 10.064067 11.616411 3.666207 1.802581 1.803000 0.000000 0.2300339 0.1254735 0.0928204 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= 298 298 299 299 299 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20910 NPrTT= 106653 LenC2= 17824 LenP2D= 55524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.61D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 297 297 297 298 298 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1530.72923130541 -1530.83610128119 -0.106869975782 -1530.98401936630 -0.147918085112 -1530.20080385019 0.783215516118 -1531.00993289553 -0.809129045340 -1531.10346954500 -0.093536649475 -1531.10492022068 -0.001450675676 -1531.10512540429 -0.000205183610 -1531.10518515327 -0.000059748987 -1531.10519405877 -0.000008905497 -1531.10536499719 -0.000170938424 -1531.10538167869 -0.000016681500 -1531.10537928615 0.000002392546 -1531.10538187889 -0.000002592746 -1531.10538197359 -0.000000094693 -1531.10538197529 -0.000000001703 -1531.10538197564 -0.000000000354 -1531.10538197568 -0.000000000039 -1531.10538197564 0.000000000039 -1531.10538198 19 1.525446584998e+03 -8.578763959742e+03 3.025071439070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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. 1.85176527e+00 3.31029912e-01 -5.06594338e-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 40 41 42 43 44 45 46 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045817628 -0.002106068 0.000858960 0.007870710 -0.003992824 -0.001694358 0.015281998 0.020364303 -0.002916792 -0.005474216 0.010374447 0.003281476 -0.010191277 -0.011273577 -0.004517620 0.003442072 0.005290901 -0.004955226 0.006397688 -0.003191873 -0.010058349 -0.013351895 -0.001489413 -0.006734420 0.000388235 -0.000865927 -0.002537520 -0.003080220 -0.017900683 0.000815560 0.012461887 -0.002302100 -0.000005845 -0.005670573 -0.005402487 -0.002205145 -0.003471823 0.001949869 0.001928930 0.002664415 -0.001090495 0.001331013 -0.005035196 0.015997366 0.004753726 -0.012615434 0.004193099 0.000307097 -0.014597773 -0.014084301 -0.003435070 -0.003396764 0.002317837 0.009872222 0.009336043 -0.005799316 0.006306542 0.026012566 -0.001371730 -0.001474162 -0.026103333 -0.008617879 -0.001050740 0.020409503 0.017215301 0.003959789 0.000580308 0.003894188 0.000422360 -0.016604697 0.001409072 0.000833729 0.022660102 -0.000493822 -0.001025399 0.020599509 -0.014784327 -0.004659830 0.010239953 -0.009095059 -0.003469985 0.001533648 -0.001932094 0.005699801 0.003525401 0.003161557 -0.003325722 -0.002063907 -0.002669746 -0.000794022 -0.001510837 -0.001507446 -0.000680886 -0.001203394 -0.000920645 0.001045824 -0.000605231 0.001243367 -0.001713762 -0.003952645 0.000763190 0.000101565 0.004536080 -0.001183249 -0.002859546 0.001166925 0.002985748 0.002995584 -0.001152578 -0.000082143 0.004447164 0.003678875 -0.002389744 0.003733563 0.000407647 0.000189084 0.000414477 -0.001079997 -0.000815153 -0.000340428 0.000323076 0.000356588 0.000105109 -0.001061342 -0.002638458 -0.000368098 0.001079803 0.004240644 0.001164770 0.000227355 0.005677376 0.007060846 -0.000062389 0.009003391 -0.002643474 0.003279351 0.007373234 0.002026291 0.045817628 0.008420375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1531.12480607692 -1531.12485713664 -0.000051059721 -1531.12485504319 0.000002093454 -1531.12485765593 -0.000002612744 -1531.12485769114 -0.000000035212 -1531.12485775994 -0.000000068799 -1531.12485776519 -0.000000005252 -1531.12485776548 -0.000000000288 -1531.12485776554 -0.000000000060 -1531.12485777 9 1.524436404693e+03 -8.501763690356e+03 2.987066879466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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 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5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22402 0.97461 1.01033 1.08809 0.92721 1.78193 1.80325 1.80235 0.22894 0.22727 0.22791 0.65810 0.92970 0.91208 0.56739 0.96897 0.98027 1.13233 0.85936 0.94535 0.90192 1.02482 1.11262 1.29160 0.23832 0.29249 0.46259 1.15905 0.83111 0.79720 0.77792 1.08128 1.05591 0.96651 0.26006 0.22806 0.13339 1.15976 0.83023 0.88473 0.78356 0.99489 1.06245 0.86297 0.01971 0.16013 0.26822 1.17433 0.81419 0.73263 0.64643 0.91861 0.93867 0.77116 0.11448 0.20822 0.08408 1.17427 0.81420 0.72061 0.64407 0.85645 0.90853 0.90110 0.06756 0.16351 0.17224 1.17425 0.81419 0.72172 0.64989 0.91621 0.90015 0.86276 0.21574 0.17198 0.11421 1.17437 0.81386 0.75764 0.37804 0.83732 0.83252 0.90674 -0.02116 0.16319 -0.05350 1.17433 0.81393 0.74831 0.40312 0.86298 0.83860 0.89739 -0.06912 0.08956 -0.07408 1.17435 0.81377 0.75461 0.37472 0.90536 0.85174 0.81003 -0.11105 -0.03495 0.20496 1.17432 0.81371 0.74981 0.45835 0.92101 0.89201 0.80095 -0.17740 -0.11524 0.19078 1.17431 0.81372 0.74818 0.49302 0.91657 0.90651 0.79711 -0.12502 -0.16955 0.22658 1.17433 0.81403 0.74984 0.52304 0.89331 0.83948 0.89930 0.18906 0.20575 0.05824 1.17438 0.81402 0.75019 0.56931 0.87528 0.81696 0.92343 0.18805 0.22587 0.04959 1.17436 0.81378 0.76275 0.41491 0.87016 0.91986 0.79443 0.14920 0.03992 0.20175 1.17436 0.81377 0.76348 0.40536 0.92334 0.86943 0.78983 -0.06402 0.19381 0.21392 1.17426 0.81392 0.74352 0.57914 0.92191 0.91910 0.80853 0.16018 0.12534 0.24285 1.17441 0.81413 0.75432 0.53632 0.86095 0.80703 0.93749 0.05560 0.15550 0.14372 1.17438 0.81417 0.75079 0.53201 0.87561 0.82163 0.91689 0.14245 0.19275 0.04678 1.17436 0.81396 0.75211 0.55802 0.92889 0.92390 0.76663 0.02068 0.14548 0.23235 1.17439 0.81395 0.75366 0.56634 0.93367 0.91434 0.76061 0.02937 0.15010 0.21805 1.17435 0.81395 0.75182 0.55057 0.91481 0.93058 0.77829 0.11343 0.05631 0.20649 1.17446 0.81389 0.77378 0.34750 0.75899 0.95168 0.81714 -0.02581 -0.09973 0.18432 1.17437 0.81405 0.75054 0.55038 0.92523 0.91603 0.77610 0.02717 0.10180 0.23630 1.17434 0.81405 0.74772 0.56680 0.92387 0.91209 0.79440 0.03077 0.13526 0.26095 1.17451 0.81395 0.74859 0.68020 0.74754 0.95212 0.83126 -0.05177 -0.02271 0.24364 1.17435 0.81431 0.74848 0.68802 0.92184 0.76496 0.94828 0.20412 0.09322 0.17936 0.51508 0.24374 0.51508 0.27493 0.51239 0.25895 0.51257 0.27719 0.51261 0.25609 0.51131 0.26694 0.51519 0.22594 0.51660 0.25496 0.51041 0.20247 0.51613 0.25840 0.51616 0.25851 0.51486 0.23681 0.51197 0.22296 0.50789 0.20364 0.51177 0.23303 0.51511 0.23722 0.51183 0.26516 0.51185 0.26641 0.51266 0.23903 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 44 45 46 Cl O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.056235 -0.261398 -0.290500 -0.026653 -0.402799 -0.422527 -0.541100 0.210973 0.314980 0.256463 0.291705 0.218565 -0.346370 -0.387075 -0.141107 -0.083278 -0.488753 -0.239454 -0.267447 -0.316392 -0.314481 -0.290613 0.303776 -0.271969 -0.360238 -0.117308 -0.536917 0.241180 0.209986 0.228658 0.210241 0.231300 0.221754 0.258873 0.228435 0.287111 0.225469 0.225336 0.248333 0.265072 0.288465 0.255203 0.247671 0.223013 0.221741 0.248312 0.00000 1.90902043e+00 8.39480396e-02 -4.56467443e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8522 0.2134 -1.1602 4.9936 -172.6773 -143.7877 -157.3352 12.0668 0.7758 10.3757 -14.7439 14.1457 0.5982 12.0668 0.7758 10.3757 271.0170 83.3219 33.6240 111.1881 17.3496 24.4693 61.0404 -17.4389 17.7698 12.4289 -9609.4239 -4477.9021 -1394.3109 163.1666 -440.9982 372.7222 -134.9483 -413.1269 -331.3977 -1973.9556 -1771.1235 -1025.7663 -45.3456 -63.8248 -5.6389 0 -1531.1248578 8.692E-9 3.953E-5 -10.9617566,10.5169903,0.4447664,8.9713604,0.5767575,7.7140509 C01 [X(C23H19Cl1N2O1)] 1.9090204 0.083948 -0.4564674 @ 0.000088726 -0.000004999 0.000004087 -0.000003778 -0.000020032 0.000071263 0.000106258 -0.000082045 -0.000007171 -0.000083946 0.000024366 0.000004691 -0.000039932 0.000057708 0.000038653 0.000008422 0.000048440 -0.000006601 -0.000010283 -0.000043581 -0.000077528 0.000040511 0.000015129 0.000083701 -0.000002948 0.000005990 0.000053171 -0.000068551 0.000045133 0.000051965 0.000110230 -0.000015217 -0.000013534 0.000048510 -0.000043986 -0.000007922 0.000008555 -0.000007673 -0.000036832 -0.000026755 0.000020951 0.000038156 0.000060809 0.000003887 0.000004516 -0.000108031 0.000011423 0.000030797 -0.000052822 0.000029933 -0.000017533 0.000007241 -0.000030921 -0.000026128 -0.000005799 0.000026927 -0.000020378 -0.000099480 -0.000012590 -0.000038308 0.000049323 -0.000020846 -0.000027813 0.000088482 -0.000102310 -0.000047245 -0.000034197 0.000105405 -0.000021480 0.000094711 0.000081994 0.000044279 0.000015317 -0.000054826 0.000006501 -0.000097883 0.000011554 -0.000003116 -0.000024468 -0.000009798 -0.000028857 -0.000007924 -0.000012996 -0.000027946 0.000011479 0.000012409 -0.000012523 0.000002445 -0.000032678 0.000013070 0.000007992 -0.000038770 -0.000028665 -0.000004469 0.000018559 0.000026855 0.000003002 0.000023909 -0.000001588 0.000014295 -0.000014639 -0.000000078 -0.000007522 -0.000002025 -0.000006280 0.000000099 -0.000023061 0.000003698 -0.000006033 0.000006481 -0.000014482 -0.000019830 -0.000000731 -0.000014485 -0.000006779 0.000017007 0.000016747 0.000004125 0.000002884 0.000008007 -0.000002429 0.000034703 0.000007906 -0.000015759 -0.000005143 -0.000012353 0.000012083 0.000005470 -0.000004056 -0.000014394 -0.000001368 -0.000005919 -0.000031020 -0.000006049 0.000010521 -0.000007584 -0.000023976 -0.000009760 355.71189999999973 AuxInfo=1/0/N:27,19,18,6,14,7,13,24,25,20,21,5,22,17,9,26,23,12,11,15,16,8,10,1,4,3,2/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:46ClONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s7s8;s3;s10;s10;s8;s9;s4s11;s4s12;s11;s13;s14s18;s12;s15;s16;s2s17;s20;s21s23;s1s22s24;s2;s5;s5;s6;s6;s7;s7;s13;s14;s17;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000242979 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C23H19ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.71189999999973 0 1 AuxInfo=1/0/N:27,19,18,6,14,7,13,24,25,20,21,5,22,17,9,26,23,12,11,15,16,8,10,1,4,3,2/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:46ClONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s7s8;s3;s10;s10;s8;s9;s4s11;s4s12;s11;s13;s14s18;s12;s15;s16;s2s17;s20;s21s23;s1s22s24;s2;s5;s5;s6;s6;s7;s7;s13;s14;s17;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3397.inp" -scrdir="/scratch/" chk=000242979-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 000242979 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000189 0.000053 0.035038 0.010783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.530010e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2459.1355267452 316 736 316 98 98 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 46 46 46 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 0 0 0 355.71189999999973 AuxInfo=1/0/N:27,19,18,6,14,7,13,24,25,20,21,5,22,17,9,26,23,12,11,15,16,8,10,1,4,3,2/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:46ClONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s7s8;s3;s10;s10;s8;s9;s4s11;s4s12;s11;s13;s14s18;s12;s15;s16;s2s17;s20;s21s23;s1s22s24;s2;s5;s5;s6;s6;s7;s7;s13;s14;s17;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.526570 0.000000 6.930000 5.164785 0.000000 5.181411 5.620447 4.326679 0.000000 7.095645 6.050376 1.486575 5.171212 0.000000 8.603900 5.800614 2.475751 6.271749 1.542303 0.000000 9.473840 6.068663 2.945631 7.161145 2.515899 1.543291 0.000000 8.010478 5.023167 1.423267 5.275190 2.490706 2.886458 2.580259 0.000000 9.186058 5.487739 2.474825 6.604176 2.857251 2.549740 1.527100 1.430601 0.000000 6.091240 4.898476 1.426571 2.902059 2.513822 3.623213 4.317124 2.501365 3.772246 0.000000 6.879290 3.702735 2.499375 2.503205 3.598773 4.325588 5.008228 3.181213 4.381823 1.439006 0.000000 4.661921 6.150832 2.471744 2.489391 3.149800 4.548386 5.341832 3.617868 4.888568 1.429625 2.467023 0.000000 8.134056 5.040895 2.468183 5.244049 3.788684 4.302620 3.877820 1.423819 2.465814 2.951971 3.351049 3.928463 0.000000 10.287085 5.908032 3.752888 7.644043 4.261260 3.856434 2.548183 2.445923 1.414566 4.930393 5.384042 6.050020 2.808094 0.000000 6.426209 4.251275 3.807606 1.371704 4.800171 5.645720 6.441433 4.570020 5.827351 2.482683 1.462351 2.803483 4.536906 6.795468 0.000000 4.129628 6.404517 3.796478 1.367450 4.484677 5.800777 6.689696 4.881373 6.205982 2.488247 2.823236 1.461357 4.980555 7.320184 2.342480 0.000000 8.303400 2.372504 2.971254 3.771375 4.011791 4.235192 4.719616 3.185241 4.075183 2.526350 1.429465 3.803686 3.371003 4.896207 2.489462 4.247628 0.000000 9.375010 5.499275 3.757647 6.520686 4.933384 5.176333 4.373832 2.460023 2.846959 4.348441 4.597525 5.319197 1.406746 2.435463 5.741940 6.330473 4.336902 0.000000 10.391942 5.925213 4.269653 7.629538 5.134045 5.006716 3.860850 2.846684 2.471226 5.182253 5.493232 6.249500 2.447125 1.411039 6.779726 7.394574 5.024696 1.415573 0.000000 4.094897 7.414494 2.925644 3.765550 3.198455 4.737345 5.429920 3.992221 5.098057 2.520153 3.810216 1.439761 4.396388 6.246779 4.237687 2.490729 5.042273 5.702720 6.522067 0.000000 7.576153 3.748737 4.989874 2.399463 5.988744 6.611346 7.364972 5.566836 6.725106 3.791120 2.492534 4.240284 5.416208 7.563482 1.436803 3.645886 2.839144 6.440919 7.458458 5.673747 0.000000 2.785044 7.815954 4.973946 2.400683 5.469582 6.885976 7.807204 6.082550 7.385583 3.800906 4.264192 2.504378 6.158068 8.504656 3.651527 1.440967 5.687784 7.479417 8.566761 2.849859 4.799506 0.000000 9.173149 1.402500 4.367774 4.219339 5.356322 5.447976 5.918773 4.497110 5.284660 3.794131 2.457516 4.922048 4.487178 5.930709 2.850520 5.043894 1.397410 5.240737 5.927073 6.258723 2.444460 6.440343 0.000000 2.796864 8.618006 4.315168 4.226052 4.457821 5.995775 6.733112 5.359437 6.449555 3.788670 4.934860 2.469614 5.655635 7.564732 5.045154 2.860891 6.261815 6.914836 7.786636 1.391278 6.438962 2.468606 7.387144 0.000000 8.854834 2.502376 5.224505 3.684774 6.230506 6.546594 7.163972 5.552740 6.517991 4.302790 2.865063 5.107448 5.408595 7.213826 2.466838 4.807422 2.466612 6.240186 7.107442 6.533898 1.389891 6.070061 1.439755 7.470676 0.000000 1.825256 8.768286 5.150174 3.663214 5.432927 6.940895 7.800457 6.251667 7.462559 4.266328 5.090912 2.837245 6.414624 8.585625 4.781328 2.439827 6.507506 7.707659 8.713531 2.433265 6.044359 1.384041 7.438531 1.432609 7.244698 0.000000 11.564342 1.465862 6.601119 6.476817 7.480375 7.206803 7.485370 6.465932 6.916171 6.220718 4.918725 7.384109 6.374257 7.235839 5.152388 7.442194 3.717302 6.723174 7.154955 8.710224 4.279575 8.799556 2.462421 9.849443 2.890460 9.863053 0.000000 6.533884 6.233338 2.108714 4.718935 1.102043 2.196799 3.489289 3.388906 3.907488 2.537977 3.546037 2.873895 4.572342 5.319246 4.510048 4.016498 4.158314 5.823111 6.144352 3.003290 5.711910 4.907621 5.410539 4.108313 6.097017 4.918078 7.594170 0.000000 6.940522 7.065163 2.148336 5.819129 1.110960 2.174394 2.735984 2.891591 3.110824 3.206159 4.473773 3.520061 4.100955 4.400377 5.617565 4.928244 4.989652 5.148360 5.280673 3.092105 6.890553 5.711982 6.364738 4.221540 7.215783 5.405294 8.510643 1.790379 0.000000 8.929440 4.899316 2.705090 5.984745 2.170885 1.106140 2.194176 3.128499 2.932465 3.572854 3.906921 4.669062 4.436681 4.159146 5.193987 5.749683 3.573193 5.318079 5.214706 5.164782 5.977694 6.948030 4.638066 6.445806 5.767411 7.212946 6.256827 2.528157 3.085404 0.000000 8.923466 6.683843 3.433040 6.996509 2.179837 1.105927 2.190071 3.944120 3.494292 4.495618 5.241413 5.236111 5.367352 4.711761 6.471831 6.453971 5.206134 6.216948 5.953488 5.263124 7.443106 7.418018 6.361682 6.394479 7.413112 7.367528 8.041263 2.517231 2.517601 1.786178 0.000000 10.518498 6.035450 3.868758 7.924528 3.476852 2.188720 1.106318 3.385887 2.166702 5.162821 5.641385 6.291022 4.564663 2.736846 7.080121 7.579103 5.098278 4.849176 4.107542 6.485248 7.851670 8.756433 6.134490 7.800759 7.469420 8.825531 7.371535 4.344043 3.791842 2.469085 2.607187 0.000000 9.545998 7.160558 3.528118 7.818546 2.877139 2.174481 1.109771 3.203600 2.163505 4.943153 5.833962 5.765805 4.432588 2.940015 7.236154 7.183051 5.706746 4.851415 4.250849 5.574808 8.262610 8.168686 6.957594 6.778085 8.160897 7.974715 8.584476 3.851906 2.654468 3.087980 2.427083 1.771291 0.000000 7.403890 5.114402 2.688821 4.443121 4.135373 4.918368 4.756260 2.179202 3.454527 2.627510 2.937362 3.378234 1.094781 3.902758 3.865210 4.223339 3.287781 2.172487 3.439201 3.978657 4.780841 5.359288 4.322479 5.127519 4.979388 5.710930 6.368740 4.717856 4.473850 4.991284 5.968849 5.506253 5.305916 0.000000 11.207446 6.546231 4.634294 8.647320 4.889444 4.207424 2.723924 3.436087 2.164254 5.888018 6.339146 7.010414 3.905945 1.097863 7.773922 8.312459 5.757771 3.431471 2.174066 7.141304 8.505442 9.489182 6.730022 8.448200 8.073632 9.524573 7.821060 5.952705 4.962767 4.539809 4.885204 2.556217 2.935296 5.000611 0.000000 8.848326 2.547136 2.675081 4.686535 3.613164 3.537441 3.800819 2.566500 3.168178 2.794326 2.198569 4.208621 2.980184 3.947266 3.489872 4.944960 1.091955 3.803781 4.233701 5.246458 3.930545 6.372898 2.144504 6.568147 3.445554 7.026056 4.010174 3.997269 4.566536 2.889128 4.555175 4.083953 4.834804 3.259311 4.738458 0.000000 9.662152 5.883655 4.633199 6.804664 5.901662 6.237048 5.469529 3.447900 3.942623 4.995879 5.112844 5.848395 2.166979 3.433406 6.068381 6.698710 4.893333 1.095705 2.183880 6.264273 6.655078 7.787449 5.619947 7.374582 6.469161 8.061962 6.965919 6.732834 6.102639 6.337163 7.288341 5.924543 5.925342 2.493862 4.343643 4.525537 0.000000 11.367939 6.574112 5.364643 8.617086 6.197678 5.982088 4.728522 3.941678 3.459409 6.253778 6.497902 7.306630 3.441715 2.180559 7.743286 8.420357 5.947934 2.186343 1.095012 7.557180 8.333982 9.578862 6.722197 8.789695 7.900951 9.719198 7.688796 7.222075 6.300547 6.178016 6.882052 4.818677 5.034847 4.347160 2.507772 5.157104 2.525423 0.000000 4.948515 7.554760 2.593661 4.663820 2.675348 4.173401 4.678048 3.487189 4.402328 2.757707 4.181535 2.190360 4.046958 5.523867 4.908656 3.481027 5.212451 5.257805 5.903586 1.093741 6.330950 3.942889 6.534779 2.151721 7.024048 3.427453 8.929076 2.788806 2.270891 4.793726 4.674802 5.770363 4.675684 3.877203 6.349903 5.188126 5.920073 6.921980 0.000000 7.530446 4.665678 5.933036 2.573963 6.894622 7.599750 8.408532 6.571335 7.773813 4.644312 3.468397 4.833886 6.360398 8.616157 2.164115 3.937646 3.932725 7.380179 8.461385 6.223948 1.094017 4.837666 3.451395 6.795910 2.172704 6.177567 4.960890 6.524157 7.756777 6.983064 8.389126 8.921171 9.279352 5.628424 9.575096 5.024338 7.509885 9.321161 6.999101 0.000000 2.957190 8.208414 5.926731 2.593319 6.457283 7.822004 8.784815 7.014500 8.343466 4.661891 4.869458 3.482223 7.010420 9.442860 3.961042 2.176913 6.250286 8.304655 9.447244 3.942097 4.857487 1.092467 6.809274 3.471628 6.213945 2.178169 9.050759 5.841331 6.763304 7.791619 8.350616 9.698701 9.197333 6.145860 10.443801 7.048787 8.536351 10.441799 5.035001 4.647595 0.000000 2.905301 9.570628 4.980417 5.317673 4.946381 6.453439 7.097646 5.930357 6.889504 4.685864 5.923401 3.466744 6.259950 7.956154 6.120887 3.953704 7.200754 7.431451 8.214252 2.169390 7.522909 3.445336 8.380878 1.093618 8.529476 2.192501 10.841011 4.674059 4.474929 7.044372 6.745240 8.188885 6.972572 5.821541 8.775813 7.409723 7.898180 9.178972 2.495611 7.887184 4.361928 0.000000 9.729387 2.779843 6.297187 4.552368 7.282795 7.511248 8.102645 6.560167 7.460739 5.396685 3.959003 6.169786 6.356619 8.068501 3.454676 5.766102 3.456491 7.069759 7.906951 7.602198 2.153860 6.952672 2.208781 8.495796 1.093976 8.185263 2.572147 7.136545 8.285205 6.669405 8.354914 8.321743 9.129288 5.936636 8.887288 4.344066 7.216324 8.622927 8.113758 2.506054 6.977116 9.565007 0.000000 11.608036 2.135969 6.996939 6.485995 8.029770 7.906102 8.118876 6.800265 7.375522 6.498807 5.153269 7.581208 6.480161 7.608763 5.212921 7.526447 4.088693 6.752921 7.326880 8.928972 4.213455 8.839657 2.791174 10.013669 2.881569 9.949400 1.107070 8.164836 9.018573 7.024878 8.807398 8.082445 9.194526 6.348363 8.267018 4.505016 6.822627 7.802160 9.203775 4.768214 9.021821 11.020629 2.372675 0.000000 11.565785 2.136419 6.992391 6.452474 7.752900 7.497380 7.972169 7.060278 7.551578 6.500930 5.158763 7.570300 7.092714 8.018737 5.201331 7.494540 4.096450 7.589176 8.046767 8.935076 4.201112 8.795658 2.795936 10.008252 2.879173 9.918143 1.107201 7.715837 8.826682 6.487181 8.243070 7.872067 9.074561 7.026063 8.601524 4.520315 7.882876 8.648350 9.236995 4.748297 8.961836 11.027821 2.371448 1.811318 0.000000 12.502369 2.045944 7.136567 7.478198 7.944657 7.477676 7.612353 6.854733 7.096695 6.943313 5.734031 8.191027 6.803845 7.267263 6.131008 8.373169 4.418000 6.982176 7.219100 9.460237 5.345936 9.759027 3.331882 10.659692 3.962390 10.768230 1.099756 8.147334 8.958039 6.517716 8.277610 7.343781 8.711728 6.947787 7.719331 4.468401 7.245030 7.641426 9.579917 6.056900 10.064067 11.616411 3.666206 1.802581 1.803000 0.000000 C23H19ClN2O 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 0 0 0 355.71189999999973 AuxInfo=1/0/N:27,19,18,6,14,7,13,24,25,20,21,5,22,17,9,26,23,12,11,15,16,8,10,1,4,3,2/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:46ClONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s7s8;s3;s10;s10;s8;s9;s4s11;s4s12;s11;s13;s14s18;s12;s15;s16;s2s17;s20;s21s23;s1s22s24;s2;s5;s5;s6;s6;s7;s7;s13;s14;s17;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2300339 0.1254735 0.0928204 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= 20910 NPrTT= 106653 LenC2= 17824 LenP2D= 55524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.61D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 297 298 298 298 298 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1530.76624919297 -1530.89526565578 -0.129016462814 -1530.95609563965 -0.060829983865 -1530.26360562680 0.692490012845 -1531.04713397829 -0.783528351486 -1531.12166711788 -0.074533139591 -1531.12437216811 -0.002705050229 -1531.12454976528 -0.000177597170 -1531.12469009919 -0.000140333904 -1531.12485626674 -0.000166167552 -1531.12487322767 -0.000016960930 -1531.12486264809 0.000010579578 -1531.12487413417 -0.000011486075 -1531.12487470558 -0.000000571419 -1531.12487471288 -0.000000007300 -1531.12487471319 -0.000000000302 -1531.12487471326 -0.000000000078 -1531.12487471323 0.000000000037 -1531.12487471 18 1.524436405047e+03 -8.501763979679e+03 2.987067173173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523316 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= 750000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 1.47D+03 2.57D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 3.79D+02 3.00D+00. 138 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.78D+00 1.39D-01. 138 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 1.67D-03 6.25D-03. 107 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 5.14D-07 5.43D-05. 15 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 6.32D-11 6.01D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 1.04D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 677 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.181 11.701 328.709 5.675 7.224 183.420 903.364 24.176 716.535 3.352 39.084 331.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9745.900S 2018-01-21T14:16:38.000+01:00 -100.70098 -18.79974 -14.03175 -13.99461 -9.97424 -9.96904 -9.96264 -9.95799 -9.94939 -9.94590 -9.94512 -9.94186 -9.92952 -9.92935 -9.92385 -9.92126 -9.92111 -9.91520 -9.91417 -9.91094 -9.90705 -9.90696 -9.90551 -9.90095 -9.90027 -9.89801 -9.89624 -9.17998 -7.00569 -6.99211 -6.99165 -0.97537 -0.88743 -0.86580 -0.80592 -0.77845 -0.77423 -0.75589 -0.73805 -0.71490 -0.70062 -0.68477 -0.67856 -0.67559 -0.66308 -0.63487 -0.61758 -0.59376 -0.57558 -0.56434 -0.56367 -0.54926 -0.53020 -0.50770 -0.49967 -0.49391 -0.47907 -0.45543 -0.45186 -0.44274 -0.43699 -0.43029 -0.42377 -0.41998 -0.40723 -0.40235 -0.39892 -0.39338 -0.39054 -0.38003 -0.37839 -0.37612 -0.37443 -0.37147 -0.37022 -0.34961 -0.34785 -0.34435 -0.33673 -0.33118 -0.32335 -0.32185 -0.31892 -0.30281 -0.29824 -0.29335 -0.29091 -0.28612 -0.28020 -0.26693 -0.25973 -0.25288 -0.22939 -0.21938 -0.21533 -0.20813 -0.18783 -0.16830 -0.10708 -0.05222 -0.04201 -0.03340 -0.02672 -0.01290 -0.00909 0.01053 0.03671 0.07407 0.08084 0.08425 0.08599 0.08909 0.09827 0.10232 0.10632 0.11121 0.12237 0.12672 0.13073 0.13613 0.14153 0.14361 0.14500 0.14909 0.15441 0.15845 0.16181 0.16256 0.16429 0.16752 0.17093 0.17859 0.18281 0.19289 0.19598 0.20031 0.20403 0.21231 0.21976 0.22436 0.22692 0.22874 0.23008 0.24009 0.24531 0.25253 0.26131 0.26523 0.26721 0.27257 0.27534 0.27862 0.28167 0.28721 0.29193 0.29285 0.29601 0.30411 0.31311 0.31738 0.31888 0.32543 0.33610 0.33796 0.33969 0.34456 0.34814 0.35048 0.35478 0.35869 0.36548 0.36912 0.36951 0.37294 0.38037 0.38259 0.38608 0.38932 0.39170 0.39847 0.40510 0.40850 0.41137 0.41567 0.41815 0.42641 0.42860 0.43430 0.44172 0.44482 0.44691 0.45446 0.46155 0.47253 0.48204 0.48369 0.49245 0.49693 0.50453 0.51727 0.52194 0.52804 0.54107 0.55252 0.55490 0.56400 0.57028 0.57480 0.58001 0.59458 0.60529 0.61699 0.62511 0.62976 0.63337 0.64461 0.65305 0.66782 0.67096 0.68272 0.68854 0.69025 0.70691 0.71575 0.72695 0.73854 0.74932 0.75351 0.76828 0.77337 0.78333 0.79625 0.80762 0.82582 0.84398 0.85140 0.85692 0.89125 0.89836 0.91874 0.92280 0.93278 0.95440 0.95786 0.96613 0.97695 0.98268 0.99705 1.00668 1.00979 1.01270 1.01754 1.02526 1.03902 1.05135 1.06148 1.06738 1.08767 1.10451 1.10901 1.12003 1.12714 1.14221 1.14692 1.15043 1.16697 1.17257 1.18715 1.20417 1.22669 1.23317 1.26369 1.28053 1.31162 1.33309 1.34597 1.36264 1.40240 1.44563 1.45861 1.50565 1.51844 1.53672 1.62336 1.79160 5.87715 5.91120 5.91394 8.81442 22.26653 22.35232 22.43481 22.49812 22.50650 22.52984 22.55808 22.56129 22.57144 22.58929 22.60747 22.61890 22.64027 22.67507 22.68247 22.69061 22.70153 22.72911 22.73672 22.76308 22.78397 22.79480 22.80912 31.58011 31.60782 41.55375 217.71676 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 44 45 46 Cl O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.056195 -0.261375 -0.290323 -0.026823 -0.402751 -0.422524 -0.541103 0.210707 0.314991 0.256247 0.291749 0.218411 -0.346076 -0.387274 -0.140632 -0.083156 -0.488989 -0.239441 -0.267447 -0.316341 -0.314511 -0.290609 0.303573 -0.271904 -0.360208 -0.117359 -0.536891 0.241213 0.209963 0.228666 0.210237 0.231290 0.221740 0.258866 0.228485 0.287189 0.225464 0.225333 0.248353 0.265089 0.288449 0.255178 0.247681 0.223004 0.221735 0.248320 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O N N C C C C C C C C C C C C C C C C C C C C C C C -0.056195 -0.261375 -0.290323 -0.026823 0.048425 0.016379 -0.088074 0.210707 0.314991 0.256247 0.291749 0.218411 -0.087210 -0.158789 -0.140632 -0.083156 -0.201799 -0.013977 -0.042114 -0.067988 -0.049421 -0.002160 0.303573 -0.016727 -0.112527 -0.117359 0.156168 0.00000 1.85029002e+00 -7.01404834e-02 -6.56554931e-01 4.49181157e+02 1.17012907e+01 3.28709472e+02 5.67539023e+00 7.22404506e+00 1.83420107e+02 -3.0769 0.0011 0.0012 0.0018 5.0223 9.0681 26.6755 40.1585 43.2452 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6585 40.1484 43.1966 49.7715 79.9681 97.2694 102.9357 120.6452 122.4665 135.7914 183.4047 194.9629 218.2588 222.7704 243.8519 262.5835 265.2190 284.7700 305.2239 334.1176 363.0525 383.0455 401.2411 407.5090 426.3266 439.5473 443.1621 465.7969 476.4420 481.2031 523.8009 531.0089 549.7447 563.9564 588.5335 609.2261 616.4449 634.1118 657.0793 670.6703 687.0894 715.5971 727.8219 734.6240 747.9763 757.4680 778.1810 803.0251 814.8032 830.2720 849.4458 852.8222 876.2705 878.3430 890.4855 894.5843 908.2774 929.1690 943.4136 949.0863 958.0876 966.4740 976.3771 1004.1735 1021.4272 1038.8280 1053.8259 1058.6840 1077.0208 1109.6639 1113.0768 1125.4771 1134.2036 1144.0464 1162.3929 1172.0701 1184.3742 1189.5447 1201.8762 1211.0108 1219.6287 1242.7352 1249.0166 1260.5126 1282.7613 1289.5155 1301.5468 1324.2692 1335.0886 1347.2609 1360.3408 1376.3591 1382.1593 1385.9851 1416.7603 1426.8665 1435.3714 1443.9857 1451.8925 1455.9468 1465.6296 1470.1326 1472.4139 1477.0476 1482.2838 1492.5323 1517.5930 1529.7915 1539.8069 1584.0441 1599.6389 1613.3250 1634.1035 2948.0945 2962.7295 2963.4090 2998.4659 3028.7287 3052.7327 3062.0709 3079.9994 3112.2834 3126.3836 3130.3795 3147.1650 3151.2467 3154.9419 3163.9681 3172.7580 3176.8283 3177.7438 3182.9262 5.4696 4.5166 5.2305 4.5163 4.2029 3.2402 4.2363 4.8786 4.6312 4.1078 4.3567 5.1147 2.0893 3.0973 3.5320 4.7792 3.1283 3.3859 3.2938 3.2919 4.7238 4.4158 6.0251 4.8954 4.1604 4.5004 3.2453 3.5483 3.1792 4.8055 4.7887 5.1291 4.3029 3.7051 4.0244 4.3862 3.9551 7.5824 5.2421 5.5285 6.4492 2.7760 5.1555 3.4592 5.5002 1.4516 1.9681 4.0092 1.6817 2.1615 3.2632 1.5075 1.6105 1.6969 1.5535 4.1848 2.8427 2.8506 1.3862 5.8702 1.3169 1.3368 1.3115 3.3133 3.5497 2.3193 2.1194 2.2205 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