Gaussian 09 GINC-KIMIK2034 CBGUSER 000283754 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:21,18,19,12,13,20,9,4,11,15,5,8,3,10,14,16,6,7,17,2,1/E:(2,3)/CRV:10.3,12.3,14.3,16.3,17.3,18.3,19.3,20.1/rA:53OO1CCCC3C3C3CC3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s4s6;s5;s7;s10;s6;s7;s11;s9;s15;s1s2s14;s16;s16;s1;s20;s3;s3;s4;s4;s5;s5;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20620.inp" -scrdir="/scratch/" chk=000283754.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 000283754 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 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 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 R51 R52 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 20 20 20 21 21 21 17 20 17 4 7 22 23 8 24 25 6 9 26 27 8 12 10 13 28 15 29 30 11 31 14 32 33 34 35 36 37 38 39 17 40 41 16 42 18 19 43 44 45 46 47 48 21 49 50 51 52 53 1.374 1.4694 1.2109 1.5406 1.5092 1.108 1.1096 1.4978 1.1091 1.1107 1.5086 1.5395 1.1158 1.1076 1.3408 1.4982 1.3424 1.4967 1.0967 1.4993 1.1103 1.108 1.4987 1.0906 1.5388 1.1101 1.1096 1.0987 1.0987 1.0973 1.1099 1.0974 1.0957 1.5044 1.1114 1.1091 1.342 1.0898 1.4972 1.5008 1.1022 1.0953 1.0981 1.0975 1.0969 1.1047 1.5138 1.1149 1.1009 1.1033 1.0962 1.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 A89 A90 A91 A92 A93 A94 17 4 4 4 7 7 22 3 3 3 8 8 24 6 6 6 9 9 26 5 5 8 3 3 10 4 4 6 5 5 5 15 15 29 7 7 11 10 10 10 14 14 32 6 6 6 34 34 35 7 7 7 37 37 38 11 11 11 17 17 40 9 9 16 15 15 18 1 1 2 16 16 16 43 43 44 16 16 16 46 46 47 1 1 1 21 21 49 20 20 20 51 51 52 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 8 12 12 10 13 13 6 28 28 15 29 30 29 30 30 11 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 40 41 40 41 41 16 42 42 18 19 19 2 14 14 43 44 45 44 45 45 46 47 48 47 48 48 21 49 50 49 50 50 51 52 53 52 53 53 116.9535 112.164 109.6471 108.804 109.7042 110.6713 105.6376 111.7618 110.0021 108.8187 109.2189 111.0825 105.7836 112.3217 110.4379 109.7818 109.8732 109.513 104.6303 120.7054 115.338 123.9532 120.494 115.9103 123.5916 126.0197 114.083 119.8938 112.3751 108.8984 109.9423 108.7659 111.2901 105.2904 125.3163 120.6412 114.012 111.0944 111.5979 109.7228 108.8575 109.306 106.1192 110.5507 112.4059 111.5377 107.1803 107.3509 107.5706 110.0917 111.8977 112.8139 107.1964 107.3463 107.2226 111.1045 110.5416 110.1062 108.4107 109.9102 106.6544 125.4628 113.743 120.7942 123.6198 121.0522 115.3281 121.4039 110.3462 128.2433 110.8754 112.8694 110.9924 107.0799 107.345 107.418 111.4099 112.7062 110.6437 106.9923 107.5374 107.2958 104.1238 108.3975 106.7197 112.8294 114.0491 110.2133 110.6656 112.0653 110.3792 108.5376 108.089 106.9486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 17 17 17 7 7 7 22 22 22 23 23 23 4 4 22 22 23 23 3 3 24 24 25 25 9 9 26 26 27 27 6 6 6 26 26 26 27 27 27 5 5 12 12 5 5 5 8 8 8 3 3 13 13 3 3 3 10 10 10 5 5 29 29 30 30 7 7 7 31 31 31 10 10 10 32 32 32 33 33 33 11 11 40 40 41 41 9 9 42 42 15 15 15 19 19 19 15 15 15 18 18 18 1 1 1 49 49 49 50 50 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 17 17 20 20 20 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 2 14 21 49 50 8 24 25 8 24 25 8 24 25 10 13 10 13 10 13 6 28 6 28 6 28 8 12 8 12 8 12 15 29 30 15 29 30 15 29 30 4 28 4 28 34 35 36 34 35 36 11 31 11 31 37 38 39 37 38 39 16 42 16 42 16 42 14 32 33 14 32 33 17 40 41 17 40 41 17 40 41 1 2 1 2 1 2 18 19 18 19 43 44 45 43 44 45 46 47 48 46 47 48 51 52 53 51 52 53 51 52 53 7.295 -173.5707 156.4861 36.1332 -82.5594 60.3313 -61.169 -176.6281 -177.5278 60.9719 -54.4872 -62.4457 176.054 60.5949 -112.7754 66.5122 125.1163 -55.5961 8.9396 -171.7728 109.4826 -69.8336 -128.5657 52.1181 -12.2627 168.4211 -99.076 81.5683 23.9597 -155.396 138.8246 -40.5311 83.9672 -155.459 -40.5784 -39.3853 81.1884 -163.9309 -153.7808 -33.2071 81.6736 -179.5418 -0.2619 -0.2438 179.0361 72.2008 -168.0782 -47.1634 -107.1314 12.5897 133.5044 177.3793 -0.4882 -1.8515 -179.719 -107.2721 133.6294 12.6139 71.991 -47.1075 -168.123 -100.8132 79.3055 138.5367 -41.3446 22.9855 -156.8958 -120.4488 1.2399 118.5714 57.5427 179.2314 -63.4372 50.3101 -70.0971 172.3162 -72.965 166.6278 49.0411 171.5349 51.1277 -66.4591 61.1953 -119.7454 -177.1449 1.9144 -60.9247 118.1345 1.552 -178.4201 -178.5745 1.4534 46.8642 166.9975 -72.3508 -133.1623 -13.0289 107.6228 133.8038 13.5159 -106.6193 -46.1705 -166.4585 73.4064 -170.1237 68.5751 -50.5119 -52.7991 -174.1002 66.8127 73.9544 -47.3467 -166.4337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 318 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 53 53 53 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= 18145 NPrTT= 89790 LenC2= 16648 LenP2D= 51931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.37D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00149 0.00164 0.00235 0.00267 0.00293 0.00368 0.00446 0.00522 0.00742 0.00786 0.00823 0.00855 0.01166 0.01327 0.01411 0.01481 0.01513 0.01693 0.01991 0.02232 0.02437 0.02906 0.03467 0.03621 0.04088 0.04159 0.04372 0.04414 0.04504 0.05105 0.05277 0.05423 0.05449 0.05482 0.05554 0.05621 0.05651 0.05687 0.05812 0.06455 0.06922 0.07014 0.07035 0.07090 0.07210 0.07296 0.07365 0.07376 0.07659 0.09088 0.09316 0.09439 0.09503 0.09547 0.09659 0.11216 0.12744 0.12857 0.12978 0.13007 0.13511 0.13668 0.13777 0.15518 0.15813 0.15913 0.15944 0.15964 0.15991 0.16005 0.16010 0.16018 0.16025 0.16036 0.16045 0.16059 0.16139 0.16151 0.16171 0.16201 0.16479 0.21590 0.21739 0.21895 0.22293 0.22658 0.23024 0.23358 0.23362 0.24275 0.25061 0.25241 0.25268 0.26055 0.26305 0.27043 0.28031 0.28621 0.28710 0.29488 0.30392 0.31027 0.31637 0.31869 0.31992 0.32145 0.32183 0.32307 0.32436 0.32468 0.32498 0.32547 0.32566 0.32602 0.32656 0.32662 0.32695 0.32770 0.32827 0.32839 0.32866 0.32921 0.32952 0.33067 0.33204 0.33276 0.33414 0.33494 0.33577 0.33635 0.33674 0.33847 0.33924 0.33949 0.34014 0.34029 0.34086 0.34115 0.34240 0.34282 0.34589 0.34804 0.34876 0.36153 0.40022 0.42428 0.50445 0.57164 0.57646 0.57668 0.93708 0.94881 RFO step: Lambda=-1.31599202D-08. 1 2 3 0.00493533 0.00002407 0.00000000 0.00002070 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A87 A88 A89 A90 A91 A92 A93 A94 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 2.63946 2.82639 2.37042 2.95546 2.88584 2.09818 2.09118 2.86779 2.10041 2.09265 2.88398 2.95150 2.09052 2.10095 2.57871 2.87069 2.58107 2.87090 2.07757 2.86321 2.09982 2.08939 2.86416 2.08241 2.95231 2.08368 2.09538 2.09366 2.08463 2.09498 2.09313 2.08152 2.09440 2.87158 2.08468 2.09157 2.57857 2.08281 2.87214 2.87646 2.08309 2.09503 2.09535 2.09528 2.08656 2.09629 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0.00130 0.00139 0.00132 -0.00478 -0.00480 -0.00493 -0.00425 -0.00428 -0.00441 -0.00103 -0.00092 -0.00101 -0.00091 -0.00080 -0.00089 -0.00088 -0.00077 -0.00086 -0.00133 -0.00135 -0.00130 -0.00132 -0.00139 -0.00141 -0.00009 -0.00027 -0.00003 -0.00021 0.00087 0.00084 0.00083 0.00104 0.00101 0.00100 0.00209 0.00205 0.00206 0.00193 0.00189 0.00190 -0.00053 -0.00051 -0.00054 -0.00050 -0.00048 -0.00051 -0.00043 -0.00042 -0.00044 2.63942 2.82641 2.37044 2.95557 2.88585 2.09817 2.09116 2.86772 2.10044 2.09263 2.88400 2.95151 2.09052 2.10095 2.57874 2.87070 2.58107 2.87092 2.07756 2.86319 2.09981 2.08939 2.86414 2.08243 2.95221 2.08366 2.09542 2.09365 2.08463 2.09498 2.09304 2.08156 2.09447 2.87165 2.08469 2.09156 2.57856 2.08281 2.87214 2.87646 2.08309 2.09504 2.09536 2.09527 2.08655 2.09632 2.88199 2.08845 2.08985 2.08899 2.08530 2.08575 2.02749 1.98825 1.88435 1.89259 1.90797 1.91592 1.87099 1.96627 1.89719 1.89048 1.92571 1.93650 1.84304 2.00359 1.91079 1.90262 1.89688 1.87474 1.87056 2.09487 2.02395 2.16436 2.09860 2.01193 2.17261 2.23310 2.00566 2.04438 1.97091 1.86958 1.91926 1.90023 1.94626 1.85202 2.23656 2.04600 2.00005 1.95521 1.95120 1.91695 1.89696 1.87101 1.86876 1.93593 1.96531 1.93387 1.88922 1.86331 1.87201 1.93370 1.97477 1.92583 1.87652 1.85943 1.88908 1.96283 1.93193 1.90404 1.87164 1.90050 1.89131 2.23949 1.98509 2.05857 2.17823 2.11054 1.99441 2.14203 1.93806 2.20306 1.97315 1.93144 1.93170 1.88549 1.87902 1.85843 1.93970 1.94818 1.94036 1.88285 1.85904 1.89024 1.86478 1.89016 1.88806 1.96669 1.96368 1.88770 1.91511 1.93888 1.93493 1.89123 1.89000 1.89243 0.04111 -3.09142 3.07467 0.95175 -1.09035 1.09950 -1.04040 -3.03484 -3.06105 1.08225 -0.91220 -1.03934 3.10395 1.10951 -1.92013 1.21171 2.25355 -0.89780 0.20587 -2.94548 2.59984 -0.55242 -1.55954 1.57138 0.47688 -2.67538 -2.11500 1.02757 0.02353 -3.11709 2.06465 -1.07597 1.16352 -3.02782 -1.02264 -0.98249 1.10935 3.11454 -3.00084 -0.90900 1.09619 -3.12095 0.03152 0.01959 -3.11113 0.79183 2.91206 -1.27447 -2.34875 -0.22852 1.86814 3.09117 -0.01184 -0.03972 3.14046 -0.96693 -3.07577 1.08807 2.16444 0.05560 -2.06375 -2.31362 0.83707 1.89543 -1.23706 -0.14216 3.00854 -1.99932 0.13482 2.20667 1.10454 -3.04450 -0.97266 1.04605 -1.04709 -3.12668 -1.11872 3.07133 0.99174 -3.13305 1.05699 -1.02259 1.03234 -2.09980 -3.12311 0.02793 -1.08015 2.07089 0.01194 -3.12351 -3.13908 0.00865 0.05676 2.17442 -2.05274 -3.09061 -0.97294 1.08308 2.13275 0.02989 -2.08287 -1.00331 -3.10618 1.06425 3.14040 1.04953 -1.05595 -1.06896 3.12336 1.01787 1.07087 -1.02000 -3.12548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.042336 0.004935 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.383342e-08 Optimization completed on the basis of negligible forces. -- 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 R51 R52 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 20 20 20 21 21 21 17 20 17 4 7 22 23 8 24 25 6 9 26 27 8 12 10 13 28 15 29 30 11 31 14 32 33 34 35 36 37 38 39 17 40 41 16 42 18 19 43 44 45 46 47 48 21 49 50 51 52 53 1.3967 1.4957 1.2544 1.564 1.5271 1.1103 1.1066 1.5176 1.1115 1.1074 1.5261 1.5619 1.1063 1.1118 1.3646 1.5191 1.3658 1.5192 1.0994 1.5151 1.1112 1.1057 1.5156 1.102 1.5623 1.1026 1.1088 1.1079 1.1031 1.1086 1.1076 1.1015 1.1083 1.5196 1.1032 1.1068 1.3645 1.1022 1.5199 1.5222 1.1023 1.1086 1.1088 1.1088 1.1042 1.1093 1.5251 1.1052 1.1059 1.1054 1.1035 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 A89 A90 A91 A92 A93 A94 17 4 4 4 7 7 22 3 3 3 8 8 24 6 6 6 9 9 26 5 5 8 3 3 10 4 4 6 5 5 5 15 15 29 7 7 11 10 10 10 14 14 32 6 6 6 34 34 35 7 7 7 37 37 38 11 11 11 17 17 40 9 9 16 15 15 18 1 1 2 16 16 16 43 43 44 16 16 16 46 46 47 1 1 1 21 21 49 20 20 20 51 51 52 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 8 12 12 10 13 13 6 28 28 15 29 30 29 30 30 11 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 40 41 40 41 41 16 42 42 18 19 19 2 14 14 43 44 45 44 45 45 46 47 48 47 48 48 21 49 50 49 50 50 51 52 53 52 53 53 116.1707 113.9249 107.9647 108.4401 109.3157 109.7687 107.1994 112.6513 108.7029 108.315 110.3434 110.9525 105.598 114.7981 109.479 109.0136 108.6836 107.4144 107.1736 120.0292 115.9677 124.003 120.2393 115.2749 124.483 127.9427 114.9201 117.1346 112.9248 107.1188 109.9634 108.8792 111.5107 106.1124 128.1474 117.2245 114.5944 112.0302 111.8007 109.8275 108.6836 107.1946 107.0786 110.9236 112.6022 110.7987 108.2453 106.7602 107.2598 110.7948 113.1463 110.3383 107.5029 106.5379 108.2507 112.468 110.6836 109.0886 107.2429 108.889 108.3661 128.3105 113.7395 117.9481 124.8037 120.9252 114.2702 122.7286 111.0383 126.2309 113.0536 110.6642 110.6784 108.0313 107.6576 106.4801 111.1352 111.6225 111.177 107.8781 106.516 108.3018 106.8443 108.2977 108.1821 112.6812 112.5111 108.1552 109.7295 111.0898 110.8637 108.3595 108.2882 108.4267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 17 17 17 7 7 7 22 22 22 23 23 23 4 4 22 22 23 23 3 3 24 24 25 25 9 9 26 26 27 27 6 6 6 26 26 26 27 27 27 5 5 12 12 5 5 5 8 8 8 3 3 13 13 3 3 3 10 10 10 5 5 29 29 30 30 7 7 7 31 31 31 10 10 10 32 32 32 33 33 33 11 11 40 40 41 41 9 9 42 42 15 15 15 19 19 19 15 15 15 18 18 18 1 1 1 49 49 49 50 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 17 17 20 20 20 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 2 14 21 49 50 8 24 25 8 24 25 8 24 25 10 13 10 13 10 13 6 28 6 28 6 28 8 12 8 12 8 12 15 29 30 15 29 30 15 29 30 4 28 4 28 34 35 36 34 35 36 11 31 11 31 37 38 39 37 38 39 16 42 16 42 16 42 14 32 33 14 32 33 17 40 41 17 40 41 17 40 41 1 2 1 2 1 2 18 19 18 19 43 44 45 43 44 45 46 47 48 46 47 48 51 52 53 51 52 53 51 52 2.3459 -177.1335 176.2481 54.6162 -62.387 62.9162 -59.6979 -173.9708 -175.4652 61.9207 -52.3523 -59.6296 177.7562 63.4833 -110.2803 69.1366 128.8523 -51.7308 11.5342 -169.0488 149.1129 -31.4963 -89.1984 90.1924 27.4845 -153.1248 -121.2118 58.8446 1.3172 -178.6265 118.2632 -61.6804 66.6516 -173.4892 -58.6021 -56.3052 63.554 178.4411 -171.9463 -52.0871 62.8 -178.8159 1.8049 1.123 -178.2562 45.3806 166.8634 -73.0094 -134.5606 -13.0778 107.0494 177.0974 -0.6611 -2.263 179.9785 -56.1027 -176.9143 61.6396 123.2862 2.4746 -118.9715 -132.6361 47.8891 108.5218 -70.9529 -8.2243 172.3009 -114.279 8.0 126.7153 63.529 -174.192 -55.4767 59.9931 -59.9412 -179.0877 -64.0455 176.0202 56.8736 -179.4603 60.6054 -58.5412 59.2248 -120.2323 -178.8667 1.6762 -61.8087 118.7342 0.6897 -178.9485 -179.8546 0.5073 3.202 124.5371 -117.6608 -177.1385 -55.8034 61.9987 122.0776 1.5949 -119.4574 -57.5965 -178.0792 60.8685 179.9617 60.1628 -60.4709 -61.2187 178.9825 58.3488 61.3811 -58.4177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,18,19,12,13,20,9,4,11,15,5,8,3,10,14,16,6,7,17,2,1/E:(2,3)/CRV:10.3,12.3,14.3,16.3,17.3,18.3,19.3,20.1/rA:53OO1CCCC3C3C3CC3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s4s6;s5;s7;s10;s6;s7;s11;s9;s15;s1s2s14;s16;s16;s1;s20;s3;s3;s4;s4;s5;s5;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3741488 0.2303351 0.1996213 -9.89649 -9.89505 -9.89098 -9.88729 -9.88617 -9.88561 -9.88512 -9.88011 -9.87876 -9.87868 -9.87731 -9.87514 -9.87229 -9.87205 -9.86973 -9.86947 -1.02076 -0.93680 -0.75275 -0.74237 -0.72882 -0.71870 -0.69507 -0.67833 -0.65562 -0.62873 -0.61818 -0.61063 -0.60073 -0.58107 -0.56685 -0.54163 -0.51482 -0.50120 -0.46831 -0.45791 -0.45324 -0.44121 -0.43220 -0.42689 -0.41160 -0.40647 -0.40134 -0.39441 -0.38778 -0.38602 -0.38282 -0.37774 -0.37589 -0.36516 -0.35450 -0.35176 -0.34830 -0.34404 -0.33571 -0.33272 -0.32920 -0.32588 -0.32414 -0.31961 -0.31547 -0.30995 -0.30765 -0.30151 -0.29716 -0.28939 -0.28698 -0.28431 -0.27019 -0.26279 -0.26061 -0.24556 -0.22153 -0.19920 -0.19382 -0.18260 -0.02994 -0.00629 0.00063 0.01011 0.06193 0.06384 0.08472 0.08768 0.09368 0.10275 0.10911 0.10985 0.11509 0.11775 0.12147 0.12450 0.12918 0.13287 0.13788 0.14021 0.14320 0.14718 0.15248 0.15523 0.15806 0.15857 0.16484 0.16833 0.17595 0.17639 0.17892 0.18138 0.18417 0.19269 0.19320 0.19692 0.19946 0.20207 0.20555 0.20978 0.21434 0.22036 0.22463 0.22816 0.23278 0.23530 0.24244 0.24508 0.25042 0.25510 0.26047 0.26454 0.27371 0.27824 0.28298 0.29085 0.29768 0.30342 0.30974 0.31382 0.32102 0.32762 0.33398 0.33502 0.34242 0.34990 0.35716 0.36457 0.37168 0.37479 0.38270 0.38930 0.39310 0.39911 0.40126 0.41063 0.41584 0.42195 0.42888 0.43580 0.43701 0.44429 0.45435 0.46052 0.47007 0.47494 0.48099 0.49581 0.49877 0.51621 0.51951 0.52196 0.52844 0.52936 0.53648 0.54370 0.54860 0.56178 0.57431 0.58256 0.58449 0.59070 0.59510 0.62108 0.63133 0.63991 0.64926 0.66508 0.67525 0.69029 0.70718 0.74102 0.75069 0.78903 0.79680 0.80917 0.81141 0.81337 0.87365 0.88592 0.89863 0.90973 0.91491 0.92221 0.92922 0.94216 0.95845 0.97140 0.97331 0.98391 1.00383 1.01068 1.01821 1.03352 1.03463 1.04942 1.06941 1.08538 1.09492 1.11014 1.11671 1.12104 1.12385 1.13628 1.14568 1.15486 1.16451 1.17338 1.18742 1.18934 1.22095 1.23055 1.23259 1.25823 1.27073 1.28068 1.30635 1.32147 1.33466 1.34783 1.35277 1.37112 1.37774 1.39715 1.42628 1.42852 1.45524 1.46652 1.47850 1.55872 1.74144 1.82762 22.38813 22.41845 22.44156 22.48561 22.52601 22.60298 22.61361 22.63343 22.65310 22.65518 22.66522 22.66981 22.67477 22.68213 22.70583 22.72629 22.77176 22.77947 22.82274 41.54303 41.56929 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 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0.00889 -0.01836 0.01263 0.06965 0.02050 0.00204 0.02753 0.01452 -0.04865 0.03464 0.01740 -0.00105 -0.00151 -0.01397 -0.00947 0.01428 0.01431 0.02857 -0.02348 -0.01086 0.02995 0.02813 0.01156 -0.00099 -0.01507 -0.00609 -0.01835 0.01159 -0.00736 -0.01821 -0.02647 -0.02511 -0.02513 0.02176 0.00287 -0.02362 0.08434 -0.00994 -0.06148 0.03795 -0.05098 0.06843 -0.10362 0.10277 0.04740 0.07829 0.02484 0.05309 -0.00859 0.01647 -0.01820 -0.06799 -0.05319 0.00668 0.09632 -0.05385 -0.02118 0.03708 -0.00679 -0.00344 0.05589 0.03052 -0.04806 0.02277 -0.02900 0.03928 -0.00858 -0.11525 -0.18425 0.00888 0.05667 0.02427 -0.11230 0.01617 0.00031 -0.06542 -0.01710 0.01729 0.00134 0.05060 -0.06588 -0.14073 -0.19860 -0.06691 -0.01560 0.11126 -0.05531 0.03457 -0.08349 0.00644 -0.09939 0.01425 -0.08517 0.13805 -0.08643 0.01776 -0.04832 -0.00600 -0.04880 0.04503 0.01264 -0.21002 0.02244 -0.33225 0.68393 -0.87497 -0.09197 0.45408 -0.37531 0.07060 -0.12304 0.08387 -0.35744 0.18658 0.16791 0.10876 -0.28094 -0.04743 0.21021 0.45732 -0.03444 0.09188 -0.04101 0.04248 0.00020 0.00035 0.00056 -0.00564 0.02592 0.00075 -0.00507 0.00149 0.00555 0.01918 0.00608 0.00475 -0.00657 -0.00455 0.00684 0.00036 -0.00018 0.00434 -0.00020 0.00113 -0.00108 0.00058 -0.00001 0.00069 0.00036 0.00018 0.00026 -0.00047 0.00010 0.00664 0.00052 -0.00013 -0.00002 -0.00240 0.00017 -0.00008 -0.00035 -0.00004 0.00012 0.00014 0.00014 -0.00010 -0.00405 0.00403 0.00719 -0.00199 -0.00254 -0.00534 -0.00086 0.00708 0.00697 0.01417 -0.00011 -0.00619 -0.00059 0.01444 -0.02560 -0.00970 -0.00650 0.01459 -0.00790 0.03436 0.00447 -0.00439 0.02946 0.03744 -0.02218 -0.04292 0.00948 -0.02904 -0.04273 -0.01790 -0.04163 0.00218 -0.08898 0.02070 -0.02072 0.02642 0.06607 0.00105 0.02202 -0.00261 -0.00578 0.04589 -0.00886 0.01443 -0.07295 -0.06085 0.07448 -0.01002 -0.01722 -0.00178 0.03089 -0.00879 0.00298 0.01648 -0.02107 0.05021 0.01261 0.00957 -0.02802 -0.00973 -0.01766 0.12501 -0.07868 0.02040 -0.18867 -0.43795 0.33460 -0.07528 0.07885 0.15698 0.38705 -0.30059 0.31222 -0.18890 0.00623 0.46426 0.10398 0.37810 -0.42713 0.06949 -0.09225 0.21433 0.18746 -0.09561 -0.33986 0.00975 0.18373 0.40278 -0.20379 -0.25419 -0.07298 -0.17545 -0.44631 -0.45479 -0.43815 -0.42993 -0.14064 0.23895 0.44608 -0.94074 -0.40097 -0.50680 -0.02481 0.38333 0.02317 0.28205 -0.58554 0.21090 0.09651 -0.37083 -0.34062 0.38424 0.24887 0.01783 0.35950 -0.08594 -0.38621 0.27508 0.40243 -0.04999 0.11325 -0.04463 -0.06884 0.36646 0.15453 0.10260 -0.17304 -0.29696 0.16831 0.23387 -0.17135 0.05111 0.10292 -0.07482 -0.00592 -0.10431 0.18761 0.03033 -0.23439 -0.12435 0.04210 0.11422 -0.12204 -0.27427 0.23140 -0.21743 -0.76910 0.31322 -0.14956 0.60856 -0.67368 0.26741 0.34643 0.62431 0.01370 0.54385 -0.09580 0.12815 0.04170 -0.25613 -0.27121 0.00134 0.48190 -0.23731 -0.28274 0.14971 0.03008 -0.08861 0.08723 0.25771 -0.06638 -0.12123 -0.09840 -0.06013 0.03512 -0.14129 -0.17286 0.04397 0.43322 0.06733 0.40866 0.11000 0.02062 0.17000 0.53263 -0.53948 0.47082 0.07840 -0.94363 -0.12750 0.61488 -0.03412 -0.00019 0.48598 0.01834 -0.43854 0.46815 0.26553 -0.06695 -0.17011 0.10524 -0.07562 0.36852 0.01973 0.12056 0.20340 0.06757 -0.18498 0.11931 0.19930 0.29679 0.73446 -1.99815 1.93739 0.33280 -1.16796 0.61469 0.20493 -0.24942 -0.84268 -0.02317 0.01482 -0.49612 -0.34271 1.87703 0.76754 -1.16055 -2.24963 0.24198 -0.95908 0.44051 -0.74740 -0.00006 0.01252 -0.02545 0.05820 -0.14628 -0.00663 0.03973 -0.01025 -0.05652 -0.21976 -0.06813 -0.02040 0.09623 0.09833 -0.09191 0.00549 0.00410 -0.01958 -0.00841 -0.03142 0.01308 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.5276 -0.0196 -1.7537 1.8314 -126.1257 -127.3064 -130.9626 -2.5661 1.8461 2.2351 2.0059 0.8251 -2.8310 -2.5661 1.8461 2.2351 72.5336 -6.6611 2.9882 7.2211 2.6861 15.7934 11.5126 6.4378 5.7489 -3.4540 -4644.0968 -2497.7424 -1605.3981 -256.4967 205.4460 -203.3996 -35.2366 108.9996 -24.3796 -1259.5407 -1022.6861 -676.8970 6.4990 56.4410 -51.9180 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,18,19,12,13,20,9,4,11,15,5,8,3,10,14,16,6,7,17,2,1/E:(2,3)/CRV:10.3,12.3,14.3,16.3,17.3,18.3,19.3,20.1/rA:53OO1CCCC3C3C3CC3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s4s6;s5;s7;s10;s6;s7;s11;s9;s15;s1s2s14;s16;s16;s1;s20;s3;s3;s4;s4;s5;s5;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3349178 0.2002612 0.1606321 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= 273 273 273 273 273 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 18145 NPrTT= 89790 LenC2= 16260 LenP2D= 49741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.46D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 269 270 270 270 270 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -891.815144242509 -891.931882512406 -0.116738269898 -892.250854705496 -0.318972193089 -890.909019210543 1.341835494953 -892.218898941664 -1.309879731120 -892.382069515234 -0.163170573570 -892.382350532888 -0.000281017654 -892.382769640406 -0.000419107518 -892.382793415892 -0.000023775486 -892.383125953763 -0.000332537872 -892.383126737805 -0.000000784041 -892.383126788644 -0.000000050839 -892.383127261827 -0.000000473184 -892.383127313672 -0.000000051844 -892.383127317538 -0.000000003866 -892.383127317813 -0.000000000275 -892.383127317894 -0.000000000081 -892.383127317850 0.000000000045 -892.383127318 18 8.887819294471e+02 -5.790208670091e+03 2.152101864456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07569734e-01 -7.71447152e-03 -6.89946260e-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 47 48 49 50 51 52 53 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014354310 -0.002830476 -0.013689590 -0.042584232 0.011668698 0.048042973 0.004125061 0.010620733 0.002373488 -0.010230445 0.004916318 -0.008288054 0.015384368 -0.003278507 0.011376353 -0.004521608 -0.002145289 0.015205512 -0.007627510 0.015325596 -0.004766578 0.010850764 -0.003234074 -0.016159895 -0.012378210 0.000471441 0.008133630 0.011826358 -0.003620269 0.009905456 0.011576988 -0.003132211 -0.010934009 -0.002186744 0.007182253 -0.004248022 0.001027287 -0.010961260 -0.006424235 0.011843007 -0.000176342 0.014962018 -0.000659053 0.004004674 0.016525254 -0.000322006 -0.010338994 -0.012799679 0.038340545 -0.010749354 -0.024834079 -0.001965512 0.014121417 -0.000631783 0.001673134 -0.006635290 -0.002884173 -0.004114400 0.003922424 0.000359315 -0.004530701 -0.000901198 -0.010063289 -0.000730161 -0.000022663 -0.003141565 -0.000249713 -0.002793965 -0.000151551 0.001696735 0.000253421 -0.001737154 0.002970221 -0.002193600 -0.001280519 -0.006160604 0.003673692 -0.001947769 -0.002594678 0.002611244 0.000804098 -0.001687558 0.004417574 0.003947650 0.000841622 -0.000383695 -0.000370277 0.000475177 -0.000212468 -0.000524425 -0.003663329 0.005509526 0.003574952 -0.001840654 0.002342038 0.003604714 0.000642918 -0.001540841 0.002178147 0.000921491 0.002968692 0.005430267 -0.001495428 0.002803314 -0.000986806 -0.005970247 -0.001113875 0.002464034 0.005134715 0.006120101 -0.002606187 0.004342921 -0.001703723 -0.001808974 -0.003350318 0.003857715 -0.002877376 -0.003059381 -0.001512578 -0.003693523 -0.001976896 0.000393488 -0.001080198 0.002477569 -0.007702647 -0.000411367 -0.000930435 0.001805458 0.000055644 0.000244940 -0.003138074 -0.005531146 -0.006812647 0.001432643 0.000386084 -0.004650073 -0.000575755 -0.004388424 0.002542199 -0.003544655 0.004012967 -0.005731735 -0.000859508 -0.002614475 0.002309286 -0.012510401 -0.002492246 -0.006049112 -0.001794235 -0.000057847 0.005181227 -0.000544128 -0.001099608 0.002682207 -0.004628268 -0.000556330 -0.005391660 -0.005644120 0.001738599 0.048042973 0.008663844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -892.416697692576 -892.416737974344 -0.000040281768 -892.416900351247 -0.000162376903 -892.416899211915 0.000001139332 -892.416901213150 -0.000002001235 -892.416901267813 -0.000000054663 -892.416901342535 -0.000000074721 -892.416901349291 -0.000000006756 -892.416901349408 -0.000000000117 -892.416901349518 -0.000000000110 -892.416901349488 0.000000000030 -892.416901349 11 8.876061652518e+02 -5.599330576686e+03 2.057433250029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800829 -18.756245 -10.023548 -9.953456 -9.911984 -9.902949 -9.902904 -9.895454 -9.894452 -9.888872 -9.887760 -9.887502 -9.886911 -9.884494 -9.881337 -9.881271 -9.880044 -9.875488 -9.875450 -9.875408 -9.869158 -1.001656 -0.923786 -0.744214 -0.730612 -0.721132 -0.711064 -0.693982 -0.672385 -0.650039 -0.626814 -0.614273 -0.604651 -0.597368 -0.581149 -0.564107 -0.541515 -0.511853 -0.503162 -0.461983 -0.449554 -0.447101 -0.440126 -0.430154 -0.420264 -0.410028 -0.401908 -0.392814 -0.391147 -0.387953 -0.376904 -0.374618 -0.368941 -0.364270 -0.360182 -0.355205 -0.350595 -0.343432 -0.341824 -0.335462 -0.331781 -0.330676 -0.328282 -0.322354 -0.321058 -0.313094 -0.312971 -0.303081 -0.302656 -0.295678 -0.294352 -0.290011 -0.285418 -0.273255 -0.265524 -0.259813 -0.251022 -0.222106 -0.200614 -0.187268 -0.181853 -0.043535 -0.011514 0.005859 0.008785 0.048772 0.058771 0.081958 0.083989 0.093630 0.102575 0.107110 0.109047 0.115517 0.118169 0.122663 0.126821 0.128707 0.134810 0.137532 0.137683 0.143538 0.146743 0.149172 0.152055 0.152622 0.161141 0.161642 0.166744 0.167401 0.170817 0.174578 0.178694 0.181686 0.186471 0.188147 0.192578 0.194420 0.198963 0.201608 0.205182 0.207985 0.210777 0.213052 0.215024 0.220607 0.221082 0.230649 0.234526 0.241067 0.244234 0.251070 0.253069 0.262142 0.271124 0.274370 0.278679 0.286682 0.289839 0.298600 0.301499 0.306403 0.314429 0.323713 0.328652 0.331194 0.339574 0.341034 0.346936 0.356318 0.359528 0.364098 0.366604 0.374493 0.380643 0.382743 0.386485 0.389680 0.391785 0.398180 0.410539 0.414026 0.418057 0.427653 0.441641 0.447073 0.450960 0.457207 0.468477 0.480895 0.482482 0.492188 0.497045 0.504156 0.511371 0.513920 0.516739 0.520582 0.529948 0.534258 0.543225 0.547067 0.565712 0.580276 0.588859 0.600953 0.615704 0.620705 0.636340 0.671704 0.696406 0.709570 0.721853 0.733584 0.742521 0.756155 0.769531 0.788444 0.810493 0.836841 0.848648 0.880219 0.881114 0.896841 0.903054 0.906680 0.923489 0.929457 0.939883 0.965028 0.977745 0.988878 1.001671 1.021708 1.028935 1.034903 1.045825 1.056383 1.065479 1.076061 1.080016 1.086742 1.093033 1.095813 1.102240 1.113595 1.120138 1.128735 1.136836 1.161547 1.167239 1.174098 1.181871 1.199723 1.201977 1.209285 1.233064 1.240483 1.244412 1.273519 1.295538 1.320162 1.331828 1.337859 1.352606 1.365410 1.382526 1.392640 1.430300 1.436547 1.543064 1.719272 1.740624 22.376323 22.400712 22.437533 22.468423 22.499022 22.595351 22.608431 22.616703 22.623053 22.637121 22.645901 22.655051 22.659436 22.666226 22.693084 22.702932 22.755067 22.767307 22.813402 41.517261 41.560689 29.115780 29.116741 15.957419 15.959464 15.956173 15.957688 15.957232 15.956353 15.958071 15.957473 15.955770 15.957792 15.957133 15.955876 15.957603 15.956377 15.956381 15.956716 15.956336 15.956016 15.955089 2.485403 2.817611 1.409150 1.406685 1.443897 1.472141 1.476772 1.432067 1.448326 1.475193 1.347123 1.414805 1.442660 1.546122 1.470552 1.459443 1.493050 1.640556 1.263865 1.236221 1.212778 1.207590 1.173113 1.138328 1.023091 1.886484 1.113811 1.151621 1.062896 1.183428 0.917837 1.168758 1.025993 1.015526 1.304022 1.229133 1.254961 1.186603 1.256324 1.120729 1.009002 1.093671 1.153211 1.198076 1.130329 1.346779 1.418784 1.271640 1.430642 1.708229 1.287742 1.328146 1.330048 1.311898 1.434971 2.136453 2.376287 1.239802 1.180924 1.188294 2.262201 1.395417 1.398255 1.378084 1.908912 1.066120 1.078775 1.089798 1.135268 1.021024 1.184943 1.037834 1.119941 1.094523 1.067018 1.017461 1.002159 1.125720 1.020753 1.218370 1.125396 1.126817 1.106835 1.071482 1.033200 1.076507 1.324952 1.121090 1.091957 1.158426 1.084024 1.171723 1.414054 1.141226 1.159806 1.366296 1.347938 1.223151 1.252901 1.428910 1.137288 1.577303 1.339201 1.393411 1.141608 1.283356 1.339230 1.183375 1.317391 1.393953 1.350059 1.351072 1.241186 1.448848 1.294324 1.477196 1.262300 1.422733 1.471880 1.304575 1.354432 1.227154 1.421469 1.826963 1.389509 1.798577 1.807927 1.822469 1.920125 1.750393 1.793569 1.697774 1.816015 1.931112 2.362351 1.522253 2.015125 1.807067 2.139232 1.951494 1.694771 1.687336 1.745487 1.740844 2.143990 2.027418 2.020204 2.012668 2.453332 1.827120 1.953615 2.558258 2.143826 2.217284 1.879844 2.267350 2.219414 2.032908 2.014490 1.920792 1.734269 1.972774 1.863934 2.320357 2.439131 3.120779 2.660213 2.294207 2.186889 2.136441 2.019839 2.437458 2.425136 2.115997 2.106697 1.963794 2.414876 2.559086 2.677726 2.779407 2.734573 3.018533 2.914095 2.948960 2.954166 2.965660 2.893810 3.043308 3.096753 2.912834 2.986233 2.909704 3.030401 2.729965 2.743347 2.785592 2.867611 2.667522 2.659651 2.800630 2.626849 2.688773 2.665507 2.795585 2.766762 2.726687 2.750606 2.674789 2.835946 2.657591 2.714085 2.679483 2.643625 2.783372 2.660554 2.764695 2.621205 2.654685 2.985930 2.774955 2.925921 2.727405 2.716652 2.725265 2.752905 2.730823 2.777821 2.815583 2.849058 2.957607 5.103456 5.292602 57.409942 57.409755 57.407285 57.403615 57.404705 57.409285 57.398769 57.390490 57.391413 57.386831 57.387486 57.394662 57.380547 57.397621 57.388321 57.385854 57.397303 57.396231 57.401635 105.848463 105.842104 8.876061652518D+02 PT24033.600S 2018-03-27T03:21:09.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13235 0.85931 0.94703 0.88757 1.10175 1.19796 1.14199 0.30135 0.39478 0.29777 1.13243 0.85922 0.96989 0.84419 1.16892 1.09506 1.15457 0.27963 0.39002 0.33070 1.17429 0.81412 0.72523 0.67131 0.85937 0.88324 0.92728 0.08562 0.16082 0.28078 1.17425 0.81416 0.72191 0.66242 0.87272 0.90383 0.90411 0.13126 0.13620 0.17005 1.17424 0.81410 0.71988 0.70347 0.89797 0.89449 0.89084 0.16630 0.14351 0.16751 1.17442 0.81394 0.75573 0.35098 0.83436 0.86206 0.87717 0.05183 -0.13167 -0.00098 1.17443 0.81397 0.75760 0.34291 0.84152 0.83229 0.89692 0.06168 -0.01760 -0.17532 1.17437 0.81390 0.74982 0.49578 0.85473 0.89013 0.87255 0.16846 0.14020 0.06528 1.17426 0.81417 0.72462 0.65552 0.88242 0.88544 0.91017 0.13587 0.12602 0.17864 1.17437 0.81401 0.74586 0.52697 0.84406 0.85221 0.92255 0.12820 0.19227 0.15199 1.17424 0.81421 0.72347 0.65698 0.90594 0.88074 0.89422 0.15727 0.11714 0.13856 1.17417 0.81426 0.72367 0.71966 0.91632 0.90091 0.92965 0.22092 0.18404 0.25606 1.17415 0.81418 0.72116 0.75176 0.92973 0.92199 0.89650 0.25169 0.20727 0.19700 1.17424 0.81415 0.72581 0.65953 0.86519 0.90693 0.91651 0.11854 0.17236 0.15586 1.17439 0.81404 0.74891 0.49687 0.80942 0.88638 0.91463 0.22039 0.18086 0.05828 1.17442 0.81410 0.75761 0.32507 0.78834 0.86596 0.91840 0.17063 -0.15467 -0.08696 1.17458 0.81389 0.80978 0.22691 0.92910 0.74838 0.79111 0.02853 0.12148 0.09458 1.17417 0.81423 0.72286 0.74161 0.92059 0.91213 0.91517 0.21773 0.19317 0.23767 1.17419 0.81421 0.72456 0.74311 0.92155 0.89708 0.91880 0.21620 0.18676 0.24136 1.17440 0.81413 0.74954 0.61127 0.71938 0.96020 0.91232 0.03141 0.17927 0.05723 1.17418 0.81422 0.72338 0.70943 0.93406 0.93384 0.86326 0.20862 0.21943 0.11431 0.51376 0.27594 0.51337 0.26195 0.51424 0.28435 0.51462 0.28587 0.50637 0.20026 0.51437 0.29582 0.52276 0.28634 0.51321 0.28379 0.51620 0.27308 0.52009 0.23582 0.51245 0.25242 0.51113 0.27453 0.51153 0.25280 0.51537 0.26599 0.51368 0.26138 0.51200 0.25306 0.51242 0.25434 0.51517 0.25284 0.50683 0.26675 0.50696 0.26010 0.52168 0.24419 0.50903 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13242 0.85927 0.95134 0.90047 1.12094 1.19553 1.09542 0.34178 0.40290 0.27252 1.13252 0.85915 0.97318 0.86671 1.12842 1.08037 1.16930 0.27454 0.40212 0.37333 1.17430 0.81417 0.72301 0.68510 0.85494 0.87761 0.92740 0.09601 0.15184 0.23605 1.17429 0.81420 0.72356 0.64991 0.85764 0.90655 0.89779 0.11542 0.17867 0.16911 1.17429 0.81415 0.72219 0.68962 0.90067 0.87911 0.88265 0.18701 0.15339 0.16723 1.17447 0.81402 0.75364 0.38817 0.89292 0.81166 0.84047 -0.12009 0.01510 -0.00982 1.17449 0.81401 0.75687 0.38099 0.81543 0.84027 0.88425 0.08280 -0.05379 -0.14159 1.17442 0.81398 0.74940 0.52402 0.91630 0.83775 0.83845 0.08286 0.21333 0.14560 1.17428 0.81419 0.72364 0.65501 0.88933 0.87545 0.89972 0.14993 0.12246 0.15887 1.17442 0.81406 0.74691 0.52521 0.82657 0.85483 0.90916 0.16196 0.17844 0.14903 1.17428 0.81421 0.72379 0.66083 0.89793 0.86679 0.90183 0.16699 0.10426 0.15641 1.17420 0.81427 0.72156 0.74221 0.90114 0.90681 0.91927 0.21972 0.21466 0.23125 1.17420 0.81428 0.72149 0.74133 0.92338 0.91918 0.88669 0.23930 0.21435 0.19511 1.17427 0.81416 0.72713 0.66393 0.86226 0.90000 0.91464 0.11097 0.15326 0.16882 1.17445 0.81404 0.75185 0.50850 0.90124 0.82904 0.85129 0.14731 0.19433 0.09474 1.17447 0.81413 0.75460 0.36907 0.86608 0.82234 0.85732 -0.10642 0.03107 0.04327 1.17469 0.81394 0.81116 0.24932 0.91328 0.73399 0.77161 0.02540 0.14084 0.08179 1.17422 0.81430 0.72356 0.72747 0.88546 0.91610 0.92090 0.17643 0.22462 0.23419 1.17424 0.81428 0.72461 0.73259 0.91644 0.89570 0.90436 0.23544 0.18989 0.21003 1.17443 0.81420 0.74982 0.60840 0.73854 0.93981 0.89805 0.06730 0.15832 0.07025 1.17421 0.81434 0.72495 0.69261 0.92659 0.92469 0.86987 0.21105 0.21719 0.13401 0.51213 0.29313 0.51376 0.26761 0.51112 0.28647 0.51407 0.27756 0.51241 0.23515 0.51202 0.29547 0.51511 0.23458 0.51044 0.28595 0.51715 0.28138 0.51572 0.26095 0.51375 0.25832 0.51132 0.27489 0.50943 0.27278 0.51264 0.26677 0.50810 0.25636 0.50927 0.26635 0.51229 0.25698 0.50789 0.26941 0.50924 0.25862 0.50760 0.26331 0.51465 0.25973 0.51290 0.26277 0.50825 0.27742 0.50766 0.27285 0.50815 0.27649 0.51453 0.25554 0.50811 0.28024 0.51201 0.24356 0.51322 0.26313 0.50715 0.27777 0.50894 0.26196 0.50928 0.25885 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 47 48 49 50 51 52 53 O O 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 H H H H H H H H H H H H H -0.272585 -0.259651 -0.540423 -0.487135 -0.570324 0.439453 0.446294 -0.296112 -0.462876 -0.340600 -0.467308 -0.845087 -0.829312 -0.489431 -0.266801 0.374078 0.283978 -0.797264 -0.797585 -0.219133 -0.689504 0.194739 0.218634 0.202412 0.208362 0.252435 0.192515 0.250313 0.203603 0.201475 0.223324 0.227931 0.213789 0.217789 0.220592 0.235536 0.224377 0.230733 0.222703 0.232140 0.229091 0.225622 0.224327 0.214334 0.219487 0.215358 0.229930 0.211648 0.244431 0.223645 0.215081 0.229107 0.231865 0.00000 2.47999358e-01 -1.84627795e-01 -7.74330925e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6304 -0.4693 -1.9682 2.1192 -123.1370 -127.1387 -129.3109 -2.2537 2.9803 3.0875 3.3918 -0.6098 -2.7820 -2.2537 2.9803 3.0875 38.9139 -18.2973 9.4857 6.3738 -9.8612 21.9265 13.4587 3.2584 -7.4284 -7.7407 -5690.8467 -3033.5596 -1487.0009 -212.5362 341.6468 -187.5067 -107.8680 237.5664 -106.8699 -1502.4238 -1188.7250 -755.9268 -15.6058 97.0526 -57.1020 0 -892.4169013 4.542E-9 6.261E-6 2.521727,-0.4533799,-2.0683471,-1.6755575,2.2157518,2.2955136 C01[X(C19H32O2)] 0.2479994 -0.1846278 -0.7743309 @ 0.000001919 -0.000007364 -0.000006293 -0.000007281 -0.000002049 0.000009801 -0.000001825 0.000006887 -0.000001725 0.000016960 -0.000007599 -0.000002680 0.000002449 -0.000013664 -0.000001376 -0.000012341 0.000007368 0.000003531 -0.000001592 0.000003329 0.000010607 0.000004056 0.000003810 -0.000006238 0.000010714 0.000020550 -0.000004444 -0.000008945 -0.000008013 0.000007172 0.000011391 0.000008582 -0.000006665 0.000004751 -0.000009210 -0.000010318 -0.000019432 -0.000000908 -0.000015204 0.000012509 -0.000001607 0.000016058 -0.000019915 0.000003639 -0.000003570 0.000004781 0.000012815 0.000010850 -0.000000591 0.000007940 -0.000007013 0.000002411 -0.000007297 0.000010718 0.000005165 -0.000003680 -0.000008654 0.000000496 0.000003505 0.000008940 0.000002849 -0.000004179 0.000000668 -0.000002602 -0.000001561 -0.000003284 0.000002815 0.000001225 -0.000002603 -0.000005419 -0.000004507 -0.000004043 0.000002740 0.000002968 -0.000002652 -0.000005458 0.000001996 -0.000001549 -0.000004645 0.000005078 -0.000005365 0.000001108 0.000002614 0.000002726 0.000004130 0.000000711 0.000001584 -0.000007580 -0.000002260 -0.000001785 -0.000005825 -0.000001312 0.000003845 -0.000004472 -0.000004436 -0.000000023 0.000001410 -0.000003419 -0.000004449 -0.000002048 0.000000556 -0.000001511 0.000003504 0.000004509 -0.000005526 -0.000003569 0.000003889 -0.000007316 0.000008783 0.000001578 0.000001856 0.000009024 -0.000004892 0.000003194 0.000008800 -0.000008372 0.000000293 -0.000005742 0.000001953 0.000003400 -0.000005138 0.000004771 0.000003852 0.000000693 -0.000005931 0.000004987 0.000000376 0.000008028 -0.000005210 0.000000576 -0.000002623 -0.000007781 0.000000541 -0.000000209 0.000000852 -0.000003551 0.000001540 -0.000002108 0.000000323 -0.000005441 0.000003544 0.000001949 0.000000225 0.000000086 0.000001040 -0.000001373 0.000003617 -0.000001144 -0.000000230 0.000004211 -0.000000077 -0.000002645 0.000003836 0.000000435 -0.000002309 0.000006232 0.000000496 -0.000002975 0.000002925 260.20209999999986 AuxInfo=1/0/N:21,18,19,12,13,20,9,4,11,15,5,8,3,10,14,16,6,7,17,2,1/E:(2,3)/CRV:10.3,12.3,14.3,16.3,17.3,18.3,19.3,20.1/rA:53OO1CCCC3C3C3CC3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s4s6;s5;s7;s10;s6;s7;s11;s9;s15;s1s2s14;s16;s16;s1;s20;s3;s3;s4;s4;s5;s5;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000283754 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:21,18,19,12,13,20,9,4,11,15,5,8,3,10,14,16,6,7,17,2,1/E:(2,3)/CRV:10.3,12.3,14.3,16.3,17.3,18.3,19.3,20.1/rA:53OO1CCCC3C3C3CC3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s4s6;s5;s7;s10;s6;s7;s11;s9;s15;s1s2s14;s16;s16;s1;s20;s3;s3;s4;s4;s5;s5;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25242.inp" -scrdir="/scratch/" chk=000283754-Freq.chk nprocshared=4 mem=3GB #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 000283754 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 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 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| 0.000306 0.000078 0.073703 0.023784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.675827e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1761.8742518987 274 632 274 81 81 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 53 53 53 1.00e+00 60 F C19H32O2 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 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,18,19,12,13,20,9,4,11,15,5,8,3,10,14,16,6,7,17,2,1/E:(2,3)/CRV:10.3,12.3,14.3,16.3,17.3,18.3,19.3,20.1/rA:53OO1CCCC3C3C3CC3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s4s6;s5;s7;s10;s6;s7;s11;s9;s15;s1s2s14;s16;s16;s1;s20;s3;s3;s4;s4;s5;s5;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3349178 0.2002612 0.1606321 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= 18145 NPrTT= 89790 LenC2= 16260 LenP2D= 49741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.46D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 269 269 269 269 270 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -891.863787798538 -891.941820268397 -0.078032469859 -892.235661415347 -0.293841146950 -890.667465162962 1.568196252384 -892.237960206855 -1.570495043892 -892.414770815655 -0.176810608801 -892.415786782788 -0.001015967133 -892.416670220126 -0.000883437338 -892.416728648531 -0.000058428405 -892.416738223050 -0.000009574519 -892.416882519482 -0.000144296431 -892.416886042240 -0.000003522758 -892.416884720997 0.000001321243 -892.416886278280 -0.000001557284 -892.416886339894 -0.000000061614 -892.416886342809 -0.000000002915 -892.416886342958 -0.000000000149 -892.416886342958 0.000000000000 -892.416886343 18 8.876063558991e+02 -5.599330606037e+03 2.057433111896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247636 IEndB= 247636 NGot= 402653184 MDV= 402497539 LenX= 402497539 LenY= 402422022 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652376 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= 790000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 2.81D+02 7.42D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 9.63D+01 2.72D+00. 159 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.63D-01 3.63D-02. 159 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 3.77D-05 3.67D-04. 67 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.22D-09 2.49D-06. 3 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 9.73D-14 3.96D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-15 Solved reduced A of dimension 706 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.832 -3.317 197.757 -8.733 -8.312 201.808 380.183 -16.718 299.632 -17.522 -22.511 378.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9473.400S 2018-03-27T04:00:54.000+02:00 -18.80081 -18.75627 -10.02356 -9.95345 -9.91199 -9.90294 -9.90289 -9.89546 -9.89449 -9.88888 -9.88774 -9.88750 -9.88690 -9.88449 -9.88134 -9.88127 -9.88004 -9.87548 -9.87545 -9.87543 -9.86915 -1.00166 -0.92379 -0.74421 -0.73061 -0.72114 -0.71106 -0.69398 -0.67238 -0.65004 -0.62681 -0.61428 -0.60465 -0.59737 -0.58115 -0.56411 -0.54152 -0.51185 -0.50316 -0.46198 -0.44956 -0.44710 -0.44012 -0.43015 -0.42027 -0.41003 -0.40191 -0.39281 -0.39114 -0.38796 -0.37691 -0.37462 -0.36894 -0.36427 -0.36018 -0.35521 -0.35060 -0.34343 -0.34182 -0.33546 -0.33178 -0.33068 -0.32828 -0.32235 -0.32106 -0.31310 -0.31298 -0.30308 -0.30266 -0.29568 -0.29435 -0.29001 -0.28542 -0.27325 -0.26553 -0.25981 -0.25102 -0.22212 -0.20060 -0.18729 -0.18185 -0.04354 -0.01151 0.00586 0.00880 0.04878 0.05878 0.08195 0.08399 0.09363 0.10258 0.10712 0.10908 0.11553 0.11816 0.12266 0.12681 0.12870 0.13482 0.13753 0.13768 0.14354 0.14673 0.14917 0.15207 0.15267 0.16115 0.16164 0.16674 0.16741 0.17082 0.17457 0.17870 0.18168 0.18648 0.18815 0.19257 0.19442 0.19897 0.20162 0.20518 0.20798 0.21077 0.21305 0.21503 0.22060 0.22108 0.23065 0.23452 0.24106 0.24423 0.25107 0.25307 0.26214 0.27112 0.27437 0.27868 0.28668 0.28985 0.29859 0.30150 0.30641 0.31444 0.32371 0.32866 0.33120 0.33958 0.34102 0.34695 0.35633 0.35953 0.36411 0.36662 0.37452 0.38064 0.38273 0.38649 0.38967 0.39186 0.39818 0.41056 0.41400 0.41805 0.42762 0.44164 0.44708 0.45097 0.45724 0.46848 0.48094 0.48250 0.49221 0.49706 0.50415 0.51139 0.51391 0.51672 0.52059 0.52990 0.53432 0.54325 0.54706 0.56573 0.58031 0.58888 0.60092 0.61570 0.62071 0.63632 0.67170 0.69640 0.70957 0.72187 0.73358 0.74254 0.75613 0.76955 0.78844 0.81051 0.83683 0.84865 0.88022 0.88113 0.89683 0.90305 0.90667 0.92350 0.92945 0.93987 0.96502 0.97774 0.98888 1.00166 1.02172 1.02893 1.03490 1.04582 1.05639 1.06547 1.07606 1.08001 1.08675 1.09304 1.09582 1.10223 1.11361 1.12014 1.12874 1.13683 1.16154 1.16724 1.17410 1.18187 1.19973 1.20197 1.20928 1.23307 1.24048 1.24442 1.27352 1.29553 1.32016 1.33183 1.33785 1.35261 1.36542 1.38254 1.39263 1.43030 1.43653 1.54310 1.71923 1.74062 22.37632 22.40070 22.43753 22.46843 22.49902 22.59536 22.60843 22.61670 22.62306 22.63712 22.64591 22.65505 22.65944 22.66623 22.69309 22.70294 22.75508 22.76728 22.81341 41.51727 41.56067 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 47 48 49 50 51 52 53 O O 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 H H H H H H H H H H H H H -0.272643 -0.259582 -0.540535 -0.487108 -0.570467 0.439628 0.446255 -0.296245 -0.462680 -0.340743 -0.467005 -0.845093 -0.829096 -0.489441 -0.266885 0.374156 0.283902 -0.797262 -0.797622 -0.219176 -0.689574 0.194793 0.218689 0.202421 0.208366 0.252426 0.192540 0.250360 0.203591 0.201456 0.223281 0.227798 0.213733 0.217801 0.220581 0.235555 0.224381 0.230667 0.222688 0.232126 0.229094 0.225559 0.224336 0.214320 0.219465 0.215354 0.229941 0.211644 0.244446 0.223667 0.215109 0.229135 0.231892 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 O O C C C C C C C C C C C C C C C C C C C -0.272643 -0.259582 -0.127052 -0.076321 -0.125502 0.439628 0.446255 -0.045885 -0.057633 -0.117461 -0.025474 -0.171156 -0.151360 -0.028222 -0.041326 0.374156 0.283902 -0.139141 -0.140683 0.248937 -0.013438 0.00000 -3.11069175e-01 3.23911012e-01 -7.02360525e-01 2.40831837e+02 -3.31738871e+00 1.97757253e+02 -8.73276389e+00 -8.31178005e+00 2.01808022e+02 -10.5684 -5.9726 -2.2866 -0.0007 -0.0005 0.0003 15.8915 18.7792 26.0828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7175 18.4418 25.5212 27.5220 38.6138 40.9561 47.6394 56.7723 65.9613 71.4030 82.2450 101.5657 113.1704 126.3084 137.8712 146.9996 160.2944 182.4694 192.5076 204.8991 223.6920 230.0110 256.7728 287.0992 294.2380 315.4606 334.8751 348.6107 354.3201 376.1606 402.7648 405.1117 431.4677 440.2058 462.7754 478.1136 491.5503 506.4602 546.6226 566.3253 576.2797 655.8783 734.5773 761.8129 779.0435 791.0665 802.6794 814.3758 839.9102 854.3196 856.0842 880.7068 893.1422 900.2032 929.0153 943.2935 950.4602 956.4405 985.7649 992.9610 999.6347 1006.0449 1012.9859 1020.6583 1031.0725 1035.0643 1038.9738 1047.3539 1073.3714 1080.4879 1101.3286 1113.0499 1119.1106 1137.7280 1141.3999 1153.5454 1163.6148 1184.1868 1192.0988 1206.0012 1214.0459 1232.3710 1239.2202 1242.5676 1252.3957 1296.2782 1307.5718 1309.3317 1323.0457 1326.1410 1335.9852 1359.3151 1362.1588 1367.8554 1380.5683 1385.5943 1393.3740 1395.0662 1398.6709 1399.4649 1448.8381 1451.2449 1453.0282 1455.8369 1459.2009 1460.8534 1461.5517 1463.7983 1466.9708 1470.2364 1470.9969 1471.2403 1473.4789 1476.1441 1480.1552 1481.4889 1487.4587 1628.8618 1682.9854 1684.5421 1695.3985 2943.9282 2948.9870 2951.8840 2958.6380 2959.2132 2961.1292 2962.6337 2965.5783 2980.8578 2993.5615 3002.6277 3008.1614 3014.7574 3020.7971 3024.9425 3026.0790 3029.5535 3030.9927 3035.9414 3045.9925 3062.3565 3063.3856 3073.5634 3076.6713 3078.1656 3079.8201 3089.5745 3090.1033 3091.4420 3098.0468 3100.0101 3104.0342 3.7079 4.3981 3.2068 3.1865 3.0986 2.9790 4.3164 2.8742 3.2258 3.4021 1.5262 2.2790 2.5426 1.4537 1.1018 1.8083 2.0252 1.9653 2.4406 1.9676 2.5830 2.3989 1.4113 2.3615 2.0472 2.2301 2.8011 3.4865 2.2582 2.2929 2.2200 2.4013 2.6852 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