Gaussian 09 GINC-KIMIK2035 CBGUSER 000242810 EM64L-G09RevD.01 16-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 320.29879999999974 0 1 AuxInfo=1/0/N:21,22,19,20,13,14,11,12,7,8,17,18,9,10,15,16,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:15.3,16.3,18.1,20.1/rA:52SSOOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s3s5s9;s4s6s10;s1s13;s2s14;s1;s2;s19;s20;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s3;s4;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8011.inp" -scrdir="/scratch/" chk=000242810.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 000242810 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 32 32 16 16 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 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 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 19 18 20 15 41 16 42 15 16 8 9 23 24 10 25 26 11 15 27 12 16 28 13 29 30 14 31 32 17 33 34 18 35 36 37 38 39 40 21 43 44 22 45 46 47 48 49 50 51 52 1.819 1.8278 1.819 1.8278 1.3803 0.9942 1.3803 0.9942 1.2064 1.2064 1.5337 1.5401 1.1085 1.1133 1.5401 1.1085 1.1133 1.5379 1.5171 1.1223 1.5379 1.5171 1.1223 1.5362 1.1079 1.1105 1.5362 1.1105 1.1079 1.5222 1.1099 1.1099 1.5222 1.1099 1.1099 1.1051 1.1086 1.1051 1.1086 1.5137 1.1052 1.1052 1.5137 1.1052 1.1052 1.0993 1.0994 1.0987 1.0993 1.0994 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 15 16 8 8 8 9 9 23 7 7 7 10 10 25 7 7 7 11 11 15 8 8 8 12 12 16 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 17 17 33 12 12 12 18 18 35 3 3 5 4 4 6 1 1 1 13 13 37 2 2 2 14 14 39 1 1 1 21 21 43 2 2 2 22 22 45 19 19 19 47 47 48 20 20 20 50 50 51 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 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 22 22 22 22 22 22 19 20 41 42 9 23 24 23 24 24 10 25 26 25 26 26 11 15 27 15 27 27 12 16 28 16 28 28 13 29 30 29 30 30 14 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 5 9 9 6 10 10 13 37 38 37 38 38 14 39 40 39 40 40 21 43 44 43 44 44 22 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 103.0721 103.0721 113.0068 113.0068 111.8728 109.6868 110.7435 109.4537 110.0018 104.842 111.8734 109.6864 110.7436 109.4528 110.002 104.8423 111.4727 108.371 109.2779 109.5286 109.4049 108.7371 111.4717 108.3728 109.2772 109.5299 109.4036 108.7371 111.9272 109.3098 109.7202 109.8268 109.9191 105.9602 111.9277 109.7198 109.3083 109.9185 109.8268 105.9621 110.9224 110.061 109.6467 110.193 110.2499 105.6363 110.9223 110.0616 109.6461 110.1928 110.2501 105.6365 119.4684 109.426 131.102 119.4679 109.4255 131.1031 110.306 110.5168 105.9451 111.7418 111.5286 106.5933 110.3061 110.5164 105.9448 111.7422 111.5286 106.5935 106.1943 110.1151 109.9129 111.6346 111.6195 107.3849 106.1943 110.115 109.9131 111.6347 111.6197 107.3845 112.2365 112.2218 110.9336 107.1401 107.0137 106.985 112.2365 112.2218 110.9335 107.1402 107.0135 106.9851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 17 17 17 20 20 20 18 18 18 41 41 42 42 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 15 15 15 27 27 27 7 7 11 11 27 27 8 8 8 16 16 16 28 28 28 8 8 12 12 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 1 1 1 43 43 43 44 44 44 2 2 2 45 45 45 46 46 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 19 19 19 18 18 18 20 20 20 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 13 37 38 21 43 44 14 39 40 22 45 46 5 9 6 10 10 25 26 10 25 26 10 25 26 11 15 27 11 15 27 11 15 27 12 16 28 12 16 28 12 16 28 13 29 30 13 29 30 13 29 30 3 5 3 5 3 5 14 31 32 14 31 32 14 31 32 4 6 4 6 4 6 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 1 37 38 1 37 38 1 37 38 2 39 40 2 39 40 2 39 40 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 -78.5211 45.548 160.6377 178.6209 57.6085 -60.4975 -78.5179 45.5515 160.641 178.6225 57.6101 -60.4956 1.0958 -178.2917 1.0977 -178.2898 160.6606 -77.686 37.5549 -77.6851 43.9682 159.2092 37.5557 159.209 -85.55 166.7184 -72.6756 45.6666 44.93 165.5361 -76.1217 -69.7576 50.8484 169.1906 166.7126 -72.6793 45.6635 44.9249 165.533 -76.1241 -69.7627 50.8454 169.1882 -171.6924 -49.7902 66.002 68.3827 -169.7152 -53.9229 -50.7147 71.1874 -173.0204 93.8948 -85.3975 -144.2991 36.4086 -24.7903 155.9173 -171.7023 65.9927 -49.8007 68.3705 -53.9345 -169.728 -50.727 -173.032 71.1746 93.8809 -85.4114 -144.3124 36.3953 -24.8044 155.9033 178.9082 56.6978 -59.0904 57.303 -64.9074 179.3044 -58.8997 178.8898 63.1017 178.8983 56.6878 -59.1006 -58.9102 178.8793 63.0909 57.2945 -64.916 179.2956 -177.5447 59.0956 -60.102 -55.4111 -178.7709 62.0315 60.8067 -62.553 178.2494 -177.5569 59.0836 -60.1146 -55.4228 -178.7823 62.0195 60.7953 -62.5642 178.2376 -60.4967 60.2309 179.8438 59.5327 -179.7397 -60.1268 179.7279 -59.5445 60.0684 -60.4965 60.2313 179.8444 59.5329 -179.7393 -60.1263 179.7278 -59.5444 60.0686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 312 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 52 52 52 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= 20100 NPrTT= 97570 LenC2= 14576 LenP2D= 43249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.31D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00152 0.00169 0.00240 0.00267 0.00290 0.00292 0.00324 0.00352 0.00441 0.00475 0.00491 0.00495 0.00545 0.00571 0.00598 0.00676 0.01953 0.01957 0.03076 0.03383 0.03427 0.03472 0.03611 0.03651 0.03691 0.04058 0.04110 0.04304 0.04584 0.04657 0.04759 0.04762 0.04777 0.04792 0.04857 0.04862 0.04930 0.04979 0.05166 0.05212 0.05366 0.05536 0.05640 0.05644 0.05651 0.05713 0.05745 0.05757 0.05801 0.05955 0.08214 0.08244 0.08418 0.08444 0.08469 0.08647 0.10950 0.11163 0.11670 0.11725 0.12105 0.12176 0.12227 0.12299 0.12316 0.12416 0.13578 0.13616 0.13848 0.13955 0.15168 0.15833 0.15911 0.16000 0.16001 0.16005 0.16010 0.16052 0.16595 0.16835 0.17802 0.18081 0.18940 0.21320 0.21881 0.21931 0.22014 0.22038 0.22329 0.22601 0.22670 0.22857 0.24043 0.24226 0.24397 0.24671 0.24994 0.25067 0.25123 0.25382 0.25813 0.26844 0.28518 0.28732 0.28741 0.28866 0.29042 0.29745 0.29914 0.30174 0.30601 0.30819 0.31011 0.31036 0.31332 0.31904 0.32207 0.32255 0.32526 0.32550 0.32616 0.32629 0.32657 0.32682 0.32709 0.32763 0.32772 0.32825 0.32845 0.32871 0.33107 0.33114 0.33118 0.33134 0.33166 0.33259 0.33720 0.33741 0.33761 0.33795 0.33806 0.33845 0.35901 0.48676 0.48741 0.49012 0.50876 0.93657 1.01640 RFO step: Lambda=-1.01166295D-08. 1 2 3 0.00114440 0.00000112 0.00000000 0.00000082 0.00000000 0.00000000 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 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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.57734 3.59004 3.57769 3.58994 2.65402 1.88395 2.65372 1.88400 2.36488 2.36498 2.91861 2.94687 2.09376 2.09197 2.94675 2.09381 2.09194 2.93310 2.87730 2.09030 2.93300 2.87774 2.09026 2.92406 2.09454 2.09331 2.92398 2.09317 2.09460 2.90843 2.09266 2.09273 2.90869 2.09260 2.09284 2.08949 2.08790 2.08931 2.08781 2.90241 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2.09376 2.09197 2.94674 2.09381 2.09194 2.93312 2.87731 2.09031 2.93301 2.87776 2.09026 2.92405 2.09453 2.09331 2.92399 2.09316 2.09460 2.90844 2.09266 2.09273 2.90870 2.09260 2.09284 2.08950 2.08791 2.08930 2.08781 2.90244 2.08512 2.08761 2.90234 2.08515 2.08742 2.08782 2.08676 2.08976 2.08761 2.08699 2.08969 1.73887 1.73812 1.90552 1.90538 1.98484 1.90846 1.92956 1.87822 1.89494 1.86328 1.98520 1.90830 1.92967 1.87790 1.89489 1.86330 1.93563 1.90777 1.90212 1.91939 1.91810 1.87987 1.93511 1.90773 1.90225 1.91963 1.91789 1.88030 1.98256 1.88483 1.89562 1.91155 1.91465 1.87119 1.98323 1.89541 1.88426 1.91482 1.91139 1.87126 1.95052 1.92208 1.91011 1.90520 1.90916 1.86474 1.94996 1.92247 1.91053 1.90485 1.90998 1.86403 2.12272 1.95556 2.20481 2.12264 1.95589 2.20456 1.98954 1.87844 1.82334 1.94195 1.93886 1.88512 1.98831 1.87802 1.82507 1.94218 1.93893 1.88483 1.90569 1.89681 1.87535 1.93871 1.94292 1.90275 1.90541 1.89539 1.87678 1.93896 1.94311 1.90257 1.94069 1.93903 1.92272 1.88719 1.88400 1.88840 1.94009 1.93962 1.92257 1.88722 1.88493 1.88759 -1.28799 0.87472 2.87569 -2.99699 1.16895 -0.88760 -1.31955 0.84232 2.84358 -3.05489 1.11179 -0.94457 0.01281 -3.11467 0.01192 -3.11570 -3.01594 -0.91650 1.13007 -0.91622 1.18322 -3.05339 1.13035 -3.05339 -1.00682 3.04609 -1.11800 0.93233 0.92941 3.04851 -1.18436 -1.08124 1.03786 3.08818 3.04624 -1.11791 0.93297 0.92976 3.04878 -1.18351 -1.08073 1.03830 3.08918 -3.06159 -0.93776 1.08602 1.10933 -3.05002 -1.02624 -0.95728 1.16655 -3.09285 1.83251 -1.29416 -2.32178 0.83474 -0.23176 2.92475 -3.06269 1.08440 -0.93904 1.10848 -1.02761 -3.05106 -0.95868 -3.09477 1.16497 1.83395 -1.29289 -2.32086 0.83549 -0.23070 2.92565 3.11243 0.99171 -1.05325 1.00355 -1.11717 3.12106 -1.04573 3.11673 1.07178 3.10177 0.98161 -1.06296 -1.05608 3.10694 1.06238 0.99329 -1.12687 3.11175 -3.13549 1.01962 -1.08133 -1.00504 -3.13312 1.04912 1.02964 -1.09844 3.08380 3.13785 1.01104 -1.08973 -1.01501 3.14137 1.04059 1.01907 -1.10773 3.07468 -1.04897 1.05386 -3.13693 1.04262 -3.13773 -1.04534 -3.11662 -1.01378 1.07861 -1.05436 1.04852 3.14018 1.03545 3.13833 -1.05319 -3.12371 -1.02083 1.07083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.006029 0.001144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.861900e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 6 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 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 19 18 20 15 41 16 42 15 16 8 9 23 24 10 25 26 11 15 27 12 16 28 13 29 30 14 31 32 17 33 34 18 35 36 37 38 39 40 21 43 44 22 45 46 47 48 49 50 51 52 1.893 1.8998 1.8932 1.8997 1.4044 0.9969 1.4043 0.997 1.2514 1.2515 1.5445 1.5594 1.108 1.107 1.5594 1.108 1.107 1.5521 1.5226 1.1061 1.5521 1.5228 1.1061 1.5473 1.1084 1.1077 1.5473 1.1077 1.1084 1.5391 1.1074 1.1074 1.5392 1.1074 1.1075 1.1057 1.1049 1.1056 1.1048 1.5359 1.1034 1.1047 1.5358 1.1034 1.1046 1.1048 1.1043 1.1059 1.1047 1.1044 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 15 16 8 8 8 9 9 23 7 7 7 10 10 25 7 7 7 11 11 15 8 8 8 12 12 16 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 17 17 33 12 12 12 18 18 35 3 3 5 4 4 6 1 1 1 13 13 37 2 2 2 14 14 39 1 1 1 21 21 43 2 2 2 22 22 45 19 19 19 47 47 48 20 20 20 50 50 51 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 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 22 22 22 22 22 22 19 20 41 42 9 23 24 23 24 24 10 25 26 25 26 26 11 15 27 15 27 27 12 16 28 16 28 28 13 29 30 29 30 30 14 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 5 9 9 6 10 10 13 37 38 37 38 38 14 39 40 39 40 40 21 43 44 43 44 44 22 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 99.6275 99.5872 109.1787 109.1716 113.7221 109.3466 110.5564 107.6153 108.5716 106.7573 113.7403 109.3393 110.5618 107.5982 108.569 106.7592 110.9027 109.3049 108.9831 109.9747 109.8984 107.711 110.8753 109.3017 108.9904 109.9877 109.8873 107.7338 113.5931 107.992 108.6119 109.525 109.6999 107.2105 113.63 108.5994 107.9605 109.7107 109.515 107.2146 111.7568 110.1277 109.4406 109.1606 109.3876 106.8405 111.726 110.1491 109.4655 109.1386 109.4344 106.7999 121.6245 112.045 126.3248 121.6199 112.0638 126.311 113.9883 107.6249 104.4709 111.2673 111.0908 108.0095 113.9193 107.6031 104.5684 111.281 111.0929 107.9921 109.1867 108.6773 107.4528 111.0797 111.3218 109.0188 109.1705 108.5965 107.5329 111.095 111.3333 109.0084 111.1936 111.0996 110.164 108.1282 107.946 108.1942 111.1598 111.133 110.1566 108.1293 107.9984 108.1489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 17 17 17 20 20 20 18 18 18 41 41 42 42 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 15 15 15 27 27 27 7 7 11 11 27 27 8 8 8 16 16 16 28 28 28 8 8 12 12 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 1 1 1 43 43 43 44 44 44 2 2 2 45 45 45 46 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 17 17 17 19 19 19 18 18 18 20 20 20 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 13 37 38 21 43 44 14 39 40 22 45 46 5 9 6 10 10 25 26 10 25 26 10 25 26 11 15 27 11 15 27 11 15 27 12 16 28 12 16 28 12 16 28 13 29 30 13 29 30 13 29 30 3 5 3 5 3 5 14 31 32 14 31 32 14 31 32 4 6 4 6 4 6 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 1 37 38 1 37 38 1 37 38 2 39 40 2 39 40 2 39 40 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -73.8481 50.0649 164.7115 -171.8022 66.8911 -50.9403 -75.6153 48.2521 162.9153 -175.0591 63.6747 -54.1451 0.7283 -178.4509 0.6889 -178.5214 -172.8186 -52.5271 64.7335 -52.5121 67.7793 -174.9601 64.7474 -174.9612 -57.7006 174.5218 -64.0629 53.4132 53.2443 174.6596 -67.8643 -61.9569 59.4584 176.9344 174.5436 -64.0446 53.4613 53.2758 174.6876 -67.8065 -61.9175 59.4943 177.0002 -175.4202 -53.7321 62.2209 63.5589 -174.7531 -58.8001 -54.8527 66.8354 -177.2116 104.9934 -74.1391 -133.0312 47.8363 -13.2803 167.5872 -175.4844 62.1269 -53.8076 63.5079 -58.8808 -174.8153 -54.9327 -177.3214 66.7441 105.0814 -74.0841 -132.9709 47.8636 -13.2122 167.6223 178.3229 56.8132 -60.3523 57.4926 -64.0171 178.8173 -59.9216 178.5686 61.4031 177.7142 56.2383 -60.9052 -60.513 178.0112 60.8676 56.9066 -64.5692 178.2872 -179.678 58.3958 -61.9824 -57.6112 -179.5374 60.0843 58.9666 -62.9596 176.6622 179.7868 57.9296 -62.4374 -58.1548 179.988 59.621 58.3882 -63.469 176.164 -60.1375 60.3475 -179.77 59.6986 -179.8164 -59.9339 -178.6086 -58.1236 61.7589 -60.4222 60.0639 179.9063 59.3129 179.799 -60.3586 -178.9889 -58.5028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 320.29879999999974 AuxInfo=1/0/N:21,22,19,20,13,14,11,12,7,8,17,18,9,10,15,16,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:15.3,16.3,18.1,20.1/rA:52SSOOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s3s5s9;s4s6s10;s1s13;s2s14;s1;s2;s19;s20;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s3;s4;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7781554 0.0520004 0.0510605 -18.77030 -10.03687 -10.03686 -9.92422 -9.92422 -9.91577 -9.91577 -9.91552 -9.91552 -9.90469 -9.90459 -9.90056 -9.90055 -9.89672 -9.89671 -9.88629 -9.88629 -7.66224 -7.66224 -5.68570 -5.68570 -5.68029 -5.68029 -5.67075 -5.67074 -1.03903 -1.03884 -0.95061 -0.95047 -0.77180 -0.75868 -0.74866 -0.73835 -0.70931 -0.69795 -0.66529 -0.64392 -0.62748 -0.59865 -0.59231 -0.57340 -0.55210 -0.53562 -0.52088 -0.51905 -0.51359 -0.51225 -0.47186 -0.46771 -0.43193 -0.43081 -0.42145 -0.42087 -0.41007 -0.40975 -0.40713 -0.40503 -0.40317 -0.40084 -0.38134 -0.37458 -0.37440 -0.36710 -0.36188 -0.35697 -0.34895 -0.34587 -0.33823 -0.33624 -0.32923 -0.32878 -0.32246 -0.31010 -0.30997 -0.30824 -0.30772 -0.30254 -0.29884 -0.29493 -0.29458 -0.28688 -0.28354 -0.27512 -0.27481 -0.25779 -0.25397 -0.23997 -0.23783 -0.17658 -0.17606 -0.04634 -0.04479 0.02961 0.03005 0.03511 0.03884 0.05298 0.05337 0.07617 0.07650 0.07968 0.08346 0.09778 0.10479 0.11113 0.11340 0.11641 0.11656 0.12129 0.12150 0.13378 0.13697 0.14048 0.14896 0.15244 0.15814 0.16304 0.16804 0.17036 0.17068 0.17362 0.17407 0.18104 0.18121 0.18270 0.18414 0.18962 0.19214 0.19345 0.19571 0.19945 0.20329 0.20456 0.20934 0.21913 0.22167 0.22321 0.23465 0.23685 0.24256 0.25143 0.25782 0.26741 0.27039 0.27375 0.27485 0.27906 0.28339 0.28855 0.29063 0.29680 0.30384 0.30987 0.31203 0.31585 0.32563 0.33184 0.34248 0.34961 0.35318 0.36242 0.36479 0.37305 0.38288 0.39380 0.39812 0.40350 0.40469 0.42095 0.43222 0.43717 0.44734 0.45169 0.45677 0.46731 0.47593 0.49059 0.49935 0.50906 0.50908 0.51944 0.52001 0.52756 0.52988 0.53844 0.54010 0.55137 0.55285 0.55511 0.59143 0.60257 0.61364 0.61859 0.63200 0.64160 0.66352 0.66432 0.69353 0.72408 0.72959 0.73435 0.75444 0.77962 0.78204 0.80386 0.81078 0.82042 0.83212 0.84322 0.85053 0.85781 0.86516 0.87892 0.88503 0.88558 0.90561 0.90564 0.93401 0.93477 0.95025 0.97350 0.98175 0.98890 1.00146 1.00500 1.02556 1.03321 1.03745 1.04227 1.05456 1.06058 1.06061 1.07687 1.07818 1.08278 1.08718 1.09563 1.09929 1.11850 1.12365 1.13457 1.15576 1.17165 1.18861 1.22467 1.23176 1.25672 1.25871 1.27215 1.29063 1.29640 1.31557 1.32293 1.33316 1.38096 1.47261 1.52345 1.59481 1.66930 1.71893 1.77906 5.16783 5.16800 5.17747 5.17755 5.30520 5.30609 7.45299 7.46138 22.41149 22.41566 22.51014 22.51179 22.53035 22.54515 22.58322 22.60729 22.63484 22.64403 22.64446 22.65575 22.68068 22.68726 22.69437 22.70067 41.45475 41.46193 41.55190 41.55557 191.70311 191.71335 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 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6PZ 6 O 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 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 1 -0.0008 -0.0269 -0.7315 0.7320 -172.8947 -146.5912 -151.6054 1.3890 -0.0488 -0.1745 -15.8643 10.4393 5.4250 1.3890 -0.0488 -0.1745 1.3806 -0.5291 -21.9386 -1.2937 -6.0600 -199.1493 2.0263 2.5321 -32.0275 -23.0615 -26593.7862 -756.6986 -1179.1893 345.0265 -12.2282 140.4808 0.2527 -10.6042 -14.6638 -4366.7398 -4642.1783 -256.3023 -8.4485 1.1211 86.2789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.29879999999974 AuxInfo=1/0/N:21,22,19,20,13,14,11,12,7,8,17,18,9,10,15,16,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:15.3,16.3,18.1,20.1/rA:52SSOOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s3s5s9;s4s6s10;s1s13;s2s14;s1;s2;s19;s20;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s3;s4;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7027438 0.0489039 0.0487800 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= 251 254 255 256 258 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20100 NPrTT= 97570 LenC2= 14322 LenP2D= 42258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.17D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 250 250 251 253 253 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1722.75345149414 -1722.80562297133 -0.052171477187 -1723.20876842426 -0.403145452933 -1722.89958774875 0.309180675514 -1723.33680133108 -0.437213582331 -1723.36296792214 -0.026166591060 -1723.36349206546 -0.000524143327 -1723.36350366837 -0.000011602903 -1723.36369762279 -0.000193954419 -1723.36369911970 -0.000001496919 -1723.36369936249 -0.000000242789 -1723.36369981221 -0.000000449716 -1723.36369985073 -0.000000038519 -1723.36369985547 -0.000000004738 -1723.36369985549 -0.000000000022 -1723.36369985559 -0.000000000105 -1723.36369986 16 1.717717730615e+03 -8.135735488308e+03 2.654854229817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.33014148e-04 -1.05806939e-02 -2.87785350e-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 16 16 8 8 8 8 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 -0.020784337 -0.003051327 0.026535195 0.020821468 0.005004855 0.026272839 0.008934695 -0.029393665 0.006674518 -0.008925303 0.029762423 0.004546996 -0.020699544 0.046377954 -0.050766573 0.020717128 -0.049899483 -0.047306676 0.002984898 0.005777497 -0.001508279 -0.002930020 -0.005976655 -0.001164970 -0.007405881 0.003834191 0.007621032 0.007479340 -0.003334098 0.007844597 0.000187069 0.002388759 -0.000799711 -0.000217495 -0.002357401 -0.000591216 0.008838034 -0.000309566 -0.001378033 -0.008871469 0.000177147 -0.001405701 0.012848829 -0.033408890 0.042470681 -0.012944645 0.036419213 0.039961682 0.010890476 0.008226294 0.002096232 -0.010923246 -0.008055938 0.002656333 0.006011354 0.002843398 -0.016568145 -0.006009298 -0.004076830 -0.016380879 -0.011830109 -0.006622188 -0.006994356 0.011845750 0.006131202 -0.007436390 -0.001385610 -0.001848047 0.000793487 -0.001953399 -0.003977562 0.002207683 0.001358136 0.001916510 0.000676216 0.001938421 0.004228517 0.001875386 0.001298239 0.006748484 -0.007554804 -0.001338729 -0.007277207 -0.007026805 0.000247661 -0.001607109 0.001175224 0.000572980 -0.001897196 -0.000282521 -0.000513427 0.001836468 -0.000409298 -0.000247462 0.001682748 0.001059061 -0.000893281 0.002543602 0.000572412 -0.000645256 0.001987294 0.000367669 0.000892233 -0.002478698 0.000761750 0.000687367 -0.001954176 0.000542767 -0.000501804 -0.000395669 -0.001452809 0.000524829 -0.001973687 -0.001585304 0.000502072 0.000291874 -0.001496281 -0.000516903 0.001844805 -0.001725754 -0.001158219 0.003962606 -0.001635584 0.001180154 -0.004072349 -0.001346942 -0.001089617 -0.001255310 -0.000080743 -0.001022113 0.000506613 0.000488805 0.001066470 0.001230807 -0.000192143 0.000981026 -0.000456182 0.000574809 0.002249591 -0.003014709 0.002214687 -0.001247191 0.003367243 0.002366971 -0.000865003 -0.000387015 -0.004917954 -0.002252288 0.003148370 0.001972231 0.001243016 -0.003186060 0.002616776 0.000870415 0.000028141 -0.004938166 0.050766573 0.012212680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1723.38874264963 -1723.38878130178 -0.000038652155 -1723.38878127390 0.000000027881 -1723.38878147463 -0.000000200732 -1723.38878149261 -0.000000017975 -1723.38878150547 -0.000000012863 -1723.38878150567 -0.000000000199 -1723.38878150560 0.000000000065 -1723.38878151 8 1.716570996402e+03 -8.035267932937e+03 2.605246293129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.063808 -88.063782 -18.817647 -18.817614 -18.772575 -18.772511 -10.041138 -10.041093 -9.929980 -9.929952 -9.921901 -9.921885 -9.920751 -9.920701 -9.912594 -9.912503 -9.907496 -9.907459 -9.901405 -9.901362 -9.891057 -9.890982 -7.664619 -7.664594 -5.688057 -5.688033 -5.683492 -5.683464 -5.673337 -5.673315 -1.022060 -1.021990 -0.941632 -0.941560 -0.768536 -0.752159 -0.734294 -0.726552 -0.703740 -0.692599 -0.661959 -0.640378 -0.626424 -0.598280 -0.591210 -0.573788 -0.551250 -0.537728 -0.518498 -0.517089 -0.514859 -0.512998 -0.475211 -0.463268 -0.429576 -0.425488 -0.421637 -0.419534 -0.410490 -0.405958 -0.404272 -0.401671 -0.401153 -0.392765 -0.381899 -0.379631 -0.367726 -0.362477 -0.359183 -0.358135 -0.353688 -0.341645 -0.336560 -0.335910 -0.330932 -0.328058 -0.322808 -0.312734 -0.312282 -0.311236 -0.308384 -0.306120 -0.302075 -0.296887 -0.296177 -0.287523 -0.284402 -0.281070 -0.277805 -0.259739 -0.256721 -0.238790 -0.238061 -0.179656 -0.179318 -0.059672 -0.058124 0.010942 0.011721 0.029409 0.031211 0.031555 0.032778 0.071346 0.075117 0.077438 0.080537 0.097136 0.103017 0.106270 0.108568 0.109998 0.113156 0.118255 0.125111 0.130241 0.133556 0.136013 0.144925 0.147971 0.150516 0.160399 0.161242 0.162218 0.163754 0.169124 0.169767 0.172886 0.176194 0.179830 0.183374 0.185940 0.187609 0.188729 0.190508 0.193162 0.197346 0.200419 0.204907 0.209632 0.212078 0.217929 0.224620 0.234004 0.238151 0.243963 0.252435 0.254259 0.266047 0.267281 0.271275 0.276908 0.278621 0.282732 0.286479 0.292830 0.297700 0.299407 0.301634 0.310078 0.314712 0.329313 0.337106 0.342511 0.346689 0.347081 0.351366 0.361528 0.374398 0.377971 0.394976 0.402306 0.403264 0.409704 0.418790 0.431632 0.432569 0.439772 0.453880 0.458265 0.459511 0.470582 0.476371 0.491963 0.497458 0.499927 0.508940 0.512869 0.520090 0.527847 0.529112 0.538830 0.546047 0.554770 0.583674 0.585902 0.603995 0.609167 0.626794 0.638390 0.666956 0.667050 0.681673 0.704128 0.714012 0.721005 0.733535 0.741082 0.797160 0.799991 0.817398 0.823137 0.829044 0.832954 0.837528 0.845375 0.865829 0.873579 0.878920 0.900448 0.901633 0.903643 0.929970 0.932615 0.946433 0.957512 0.970633 0.989990 1.003761 1.007757 1.014403 1.015275 1.026396 1.032783 1.042884 1.050696 1.069249 1.070700 1.073390 1.083125 1.086493 1.087458 1.091273 1.105154 1.108476 1.126302 1.152389 1.165285 1.180428 1.205312 1.222985 1.229125 1.248699 1.254068 1.263995 1.273237 1.273770 1.304983 1.308921 1.378233 1.480463 1.557754 1.635479 1.652917 1.715488 1.739290 5.160002 5.160258 5.171512 5.171606 5.274768 5.276152 7.423388 7.433472 22.379043 22.431359 22.504660 22.506931 22.525030 22.540708 22.575402 22.602840 22.621414 22.633590 22.633994 22.645835 22.664282 22.672973 22.679373 22.687270 41.452557 41.459902 41.540277 41.541813 191.662986 191.674778 121.096306 121.096307 29.115957 29.115963 29.116964 29.116969 15.956851 15.956897 15.956730 15.956785 15.957759 15.957770 15.958641 15.958647 15.957716 15.956584 15.957430 15.957437 15.957499 15.957530 15.957545 15.957530 18.392998 18.392996 17.453088 17.453087 17.460258 17.460263 17.473686 17.473686 2.508902 2.510581 2.856336 2.856536 1.378750 1.411525 1.532294 1.589444 1.422180 1.425191 1.513681 1.690906 1.761568 1.680696 1.724945 1.539902 1.423099 1.468271 1.540333 1.585279 1.702756 1.624464 1.117227 1.274806 1.248208 1.037387 1.707963 2.199323 1.613527 1.041394 0.941060 1.197568 1.401903 1.166382 1.298219 1.260852 1.473268 1.513615 1.346039 1.575087 1.358638 1.773704 1.295350 1.370627 1.217305 1.599111 1.293724 1.153714 1.064566 1.406920 1.459087 1.238943 1.321894 1.170506 1.167342 1.413842 1.991373 2.369248 1.899589 1.753369 1.763458 2.405018 2.396550 1.850285 1.851987 2.310051 2.329613 1.797711 1.791677 1.744504 1.970741 1.954365 1.756211 1.070153 1.080434 1.117970 1.119035 1.138767 1.260156 1.295050 1.111686 1.111071 1.199860 1.279473 1.452330 1.383224 1.908479 1.155017 1.340754 1.682061 1.309541 1.282761 1.382808 1.211555 1.214419 1.098517 1.083963 1.072863 1.245615 1.120669 1.098330 1.429810 1.214084 1.323662 1.297154 1.374592 1.278537 1.303710 1.403243 1.444319 1.442016 1.336437 1.517876 1.486481 1.429152 1.706724 1.757165 1.506956 1.313072 1.327133 1.533857 1.740592 1.489086 1.724581 1.408934 1.602448 1.389966 1.402983 1.263952 1.527122 1.491297 1.589117 1.511315 1.529183 1.717317 1.703627 1.931317 1.743461 1.758802 1.828527 1.765027 2.217335 2.500829 2.362167 2.395263 2.422971 2.273245 2.149586 2.190768 2.296478 2.174510 1.753858 2.818662 2.309259 2.707042 2.094641 2.480663 2.153016 2.081048 2.167897 2.227153 2.033665 2.131015 2.156419 2.456562 2.136282 2.595405 2.440845 2.538769 2.587715 2.482074 2.350635 2.288226 2.587628 2.477039 2.449775 2.414126 2.629173 2.378735 2.933585 2.786110 2.992945 2.855293 2.774429 2.728149 2.811293 2.625151 2.677389 2.663778 3.129437 3.129848 3.012174 2.978847 2.784700 3.013381 2.939101 3.133796 2.773194 2.957335 2.738103 2.972030 2.934161 2.789267 3.020273 2.749306 2.889027 2.702034 2.631811 2.608291 2.796499 2.653326 2.694289 2.659161 2.672147 2.693253 2.671382 2.597335 2.657751 2.713881 2.698233 2.701805 2.710248 2.732449 2.753773 2.803252 2.612937 2.626655 2.857807 2.865192 2.827194 2.954208 3.427082 4.766558 4.409143 5.222503 5.180432 13.862697 13.863390 13.872109 13.872273 13.876612 13.877152 29.720815 29.726776 57.407321 57.399706 57.407228 57.407431 57.408739 57.413609 57.413078 57.407601 57.403416 57.380673 57.381341 57.398390 57.387983 57.378827 57.373310 57.371960 105.853560 105.853338 105.840525 105.841010 495.181459 495.194502 1.716570996402D+03 PT9839.500S 2018-01-16T15:39:52.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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 0.74101 1.22740 0.97702 1.00876 1.06626 0.85018 1.79665 1.80738 1.79327 0.21137 0.20979 0.21197 0.67550 0.81157 0.63178 0.52735 0.81415 0.43926 0.74101 1.22740 0.97702 1.00876 1.06626 0.85017 1.79664 1.80753 1.79312 0.21137 0.20979 0.21197 0.67546 0.81324 0.63014 0.52727 0.82056 0.43297 1.13232 0.85941 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S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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 0.74105 1.22735 0.97777 1.00859 1.06949 0.87162 1.79396 1.80688 1.79418 0.21206 0.21013 0.21218 0.63657 0.80130 0.63779 0.51263 0.82105 0.51404 0.74105 1.22735 0.97777 1.00859 1.06950 0.87204 1.79381 1.80803 1.79316 0.21209 0.20997 0.21232 0.63473 0.81585 0.62495 0.50829 0.85283 0.48782 1.13239 0.85933 0.95608 0.89146 1.25644 1.01400 1.16773 0.50955 0.23625 0.39290 1.13239 0.85933 0.95608 0.89142 1.25640 1.02242 1.15939 0.50951 0.24569 0.38337 1.13254 0.85914 0.97738 0.84924 1.01953 1.27698 1.07858 0.36831 0.44573 0.22455 1.13254 0.85914 0.97737 0.84925 1.01955 1.26688 1.08866 0.36839 0.43770 0.23275 1.17429 0.81414 0.72143 0.66292 0.83949 0.88139 0.93607 0.04062 0.13375 0.23170 1.17429 0.81414 0.72143 0.66279 0.83953 0.88176 0.93568 0.04062 0.13225 0.23297 1.17430 0.81403 0.72475 0.59955 0.87443 0.88368 0.87629 0.01695 0.05653 0.09064 1.17430 0.81403 0.72475 0.59967 0.87441 0.88952 0.87040 0.01716 0.06433 0.08351 1.17430 0.81418 0.72143 0.65589 0.85022 0.87310 0.93249 0.05222 0.14426 0.20991 1.17430 0.81418 0.72152 0.65537 0.85039 0.87399 0.93147 0.05241 0.14250 0.21093 1.17429 0.81420 0.72349 0.60858 0.84698 0.88243 0.92931 0.02336 0.12763 0.18133 1.17429 0.81420 0.72358 0.60783 0.84699 0.88248 0.92892 0.02474 0.12750 0.18219 1.17472 0.81382 0.80970 0.28483 0.70695 0.80392 0.89918 0.19269 0.07407 0.10784 1.17472 0.81382 0.80968 0.28479 0.70700 0.79744 0.90560 0.19241 0.07133 0.11042 1.17436 0.81419 0.71351 0.80756 0.80035 0.88740 0.94134 0.11834 0.18637 0.28551 1.17436 0.81419 0.71343 0.80776 0.80002 0.88711 0.94207 0.11856 0.18812 0.28067 1.17436 0.81429 0.72037 0.74695 0.89517 0.92628 0.80611 0.11223 0.23257 0.15012 1.17436 0.81429 0.72037 0.74701 0.89578 0.93344 0.79825 0.11438 0.23704 0.14313 1.17424 0.81440 0.72383 0.68438 0.85886 0.92448 0.92455 0.11933 0.20644 0.22210 1.17424 0.81440 0.72385 0.68425 0.86080 0.92290 0.92434 0.12185 0.20412 0.22199 0.51256 0.27477 0.51250 0.24919 0.51256 0.27486 0.51251 0.24918 0.51201 0.24731 0.51202 0.24717 0.51317 0.28446 0.51031 0.26583 0.51039 0.26551 0.51316 0.28482 0.51156 0.27248 0.51502 0.25644 0.51163 0.27211 0.51480 0.25764 0.50985 0.24071 0.51043 0.23462 0.50988 0.24112 0.51043 0.23493 0.47304 0.15342 0.47302 0.15342 0.51256 0.23906 0.51102 0.24292 0.51252 0.23926 0.51115 0.24237 0.50879 0.26344 0.50862 0.26125 0.50884 0.27294 0.50877 0.26301 0.50863 0.26156 0.50884 0.27268 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 S S O O O O 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 0.151368 0.149847 -0.416123 -0.416008 -0.231988 -0.232233 -0.435789 -0.435456 -0.111136 -0.112075 -0.427996 -0.427045 -0.311595 -0.312707 0.132282 0.132785 -0.728928 -0.726291 -0.578456 -0.578055 -0.652596 -0.652738 0.212677 0.238306 0.212584 0.238314 0.240686 0.240808 0.202365 0.223856 0.224097 0.202018 0.215964 0.228545 0.216261 0.227564 0.249445 0.254956 0.248993 0.254639 0.373538 0.373564 0.248377 0.246056 0.248219 0.246482 0.227765 0.230130 0.218221 0.228220 0.229802 0.218481 0.00000 7.54865803e-03 -2.83702733e-02 -2.06112336e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0192 -0.0721 -0.5239 0.5292 -172.3274 -141.8874 -158.7130 6.9855 -0.3317 -0.4411 -14.6848 15.7552 -1.0704 6.9855 -0.3317 -0.4411 5.0770 -2.7455 -21.7985 -0.8335 -10.0476 -223.9114 1.6386 3.1445 -51.5338 -15.5672 -27905.0999 -966.5566 -1077.5683 748.2547 -33.1629 202.5907 3.4406 -4.2920 -7.2254 -4644.7726 -4886.7819 -283.1139 -4.1562 -4.4482 47.1256 0 -1723.3887815 7.291E-9 8.03E-6 -10.9177988,11.7135796,-0.7957809,5.193532,-0.2465977,-0.3279776 C01 [X(C16H30O4S2)] 0.0075487 -0.0283703 -0.2061123 @ 0.000013527 -0.000003158 -0.000003459 -0.000004002 -0.000006823 -0.000009839 -0.000007383 -0.000009611 -0.000005663 -0.000006742 0.000013259 0.000011746 -0.000013203 0.000007254 -0.000017780 -0.000007711 0.000007946 -0.000016232 -0.000011181 -0.000003748 0.000002456 0.000009510 -0.000001370 -0.000004009 0.000011226 -0.000004746 -0.000002638 -0.000024429 -0.000001595 -0.000003898 -0.000010495 -0.000000258 0.000005789 0.000008233 -0.000006471 -0.000004161 0.000011537 -0.000006059 0.000001260 -0.000003761 0.000005971 -0.000002157 0.000023908 0.000019193 0.000010551 0.000027886 -0.000007530 0.000027166 -0.000025135 -0.000009233 0.000010110 0.000015208 -0.000012232 -0.000001247 0.000013373 0.000004542 0.000007278 -0.000013901 0.000002891 0.000008542 -0.000016960 0.000000730 -0.000005336 0.000016977 0.000005497 -0.000004058 -0.000000061 -0.000004750 0.000004926 0.000001922 0.000000668 0.000004304 -0.000000030 -0.000003741 -0.000003174 -0.000000891 0.000003419 -0.000004545 -0.000000127 -0.000007641 -0.000001592 0.000000137 -0.000002009 0.000002930 -0.000001575 -0.000006378 0.000007332 0.000001592 0.000001787 0.000006314 -0.000000895 0.000002284 -0.000006101 -0.000000406 -0.000002432 -0.000004599 -0.000001068 -0.000006831 -0.000001354 -0.000000544 0.000002780 -0.000002990 -0.000000733 -0.000006321 0.000000520 0.000001065 -0.000000275 0.000003015 0.000000766 -0.000000622 0.000005533 0.000004299 -0.000005972 0.000008001 -0.000003227 0.000005033 -0.000009329 -0.000003328 -0.000005573 -0.000008927 -0.000000939 0.000004622 -0.000014322 0.000000333 0.000006520 0.000007408 -0.000003047 0.000001182 -0.000006300 -0.000001618 0.000007295 0.000008856 0.000003059 0.000004335 -0.000000381 0.000001601 0.000002176 -0.000002862 0.000000938 0.000001305 -0.000001665 0.000003135 0.000000222 -0.000000309 0.000002794 0.000002187 -0.000000201 -0.000002067 -0.000000500 0.000005456 -0.000003771 0.000002831 -0.000003766 -0.000003798 0.000009952 0.000003401 320.29879999999974 AuxInfo=1/0/N:21,22,19,20,13,14,11,12,7,8,17,18,9,10,15,16,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:15.3,16.3,18.1,20.1/rA:52SSOOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s3s5s9;s4s6s10;s1s13;s2s14;s1;s2;s19;s20;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s3;s4;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000242810 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H30O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.29879999999974 0 1 AuxInfo=1/0/N:21,22,19,20,13,14,11,12,7,8,17,18,9,10,15,16,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:15.3,16.3,18.1,20.1/rA:52SSOOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s3s5s9;s4s6s10;s1s13;s2s14;s1;s2;s19;s20;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s3;s4;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1199.inp" -scrdir="/scratch/" chk=000242810-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 000242810 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 32 32 16 16 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000043 0.000014 0.111299 0.023814 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.823917e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1990.0619058800 296 672 296 95 95 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 52 52 52 1.00e+00 60 F C16H30O4S2 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 0 320.29879999999974 AuxInfo=1/0/N:21,22,19,20,13,14,11,12,7,8,17,18,9,10,15,16,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:15.3,16.3,18.1,20.1/rA:52SSOOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s3s5s9;s4s6s10;s1s13;s2s14;s1;s2;s19;s20;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s3;s4;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7027439 0.0489039 0.0487800 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= 20100 NPrTT= 97570 LenC2= 14322 LenP2D= 42258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.17D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 250 250 251 253 253 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1722.78232282695 -1722.74583346186 0.036489365087 -1723.16266170447 -0.416828242611 -1722.54800137436 0.614660330105 -1723.32776639575 -0.779765021389 -1723.38560156208 -0.057835166326 -1723.38825382391 -0.002652261832 -1723.38836001157 -0.000106187663 -1723.38836793160 -0.000007920022 -1723.38879305846 -0.000425126863 -1723.38879548008 -0.000002421623 -1723.38879521487 0.000000265210 -1723.38879554476 -0.000000329891 -1723.38879559013 -0.000000045370 -1723.38879559077 -0.000000000638 -1723.38879559081 -0.000000000042 -1723.38879559084 -0.000000000030 -1723.38879559 17 1.716570948772e+03 -8.035267927643e+03 2.605246277400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 939524096 MDV= 939343099 LenX= 939343099 LenY= 939255042 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523276 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= 590000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 2.40D+02 4.44D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.23D+02 3.33D+00. 156 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 3.01D-01 5.62D-02. 156 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.50D-04 9.43D-04. 70 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 9.83D-09 6.59D-06. 4 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 6.97D-13 6.54D-08. 1 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 4.91D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 699 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.858 -12.955 188.304 0.492 0.508 194.343 348.713 -21.357 332.758 0.981 1.736 380.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5253.800S 2018-01-16T16:02:00.000+01:00 -88.06381 -88.06378 -18.81765 -18.81761 -18.77258 -18.77251 -10.04114 -10.04109 -9.92998 -9.92995 -9.92190 -9.92188 -9.92075 -9.92070 -9.91259 -9.91250 -9.90749 -9.90746 -9.90140 -9.90136 -9.89106 -9.89098 -7.66462 -7.66459 -5.68806 -5.68803 -5.68349 -5.68346 -5.67334 -5.67331 -1.02206 -1.02199 -0.94163 -0.94156 -0.76854 -0.75216 -0.73429 -0.72655 -0.70374 -0.69260 -0.66196 -0.64038 -0.62642 -0.59828 -0.59121 -0.57379 -0.55125 -0.53773 -0.51850 -0.51709 -0.51486 -0.51300 -0.47521 -0.46327 -0.42958 -0.42549 -0.42164 -0.41953 -0.41049 -0.40596 -0.40427 -0.40167 -0.40115 -0.39277 -0.38190 -0.37963 -0.36773 -0.36248 -0.35918 -0.35814 -0.35369 -0.34165 -0.33656 -0.33591 -0.33093 -0.32806 -0.32281 -0.31273 -0.31228 -0.31124 -0.30838 -0.30612 -0.30207 -0.29689 -0.29618 -0.28752 -0.28440 -0.28107 -0.27781 -0.25974 -0.25672 -0.23879 -0.23806 -0.17966 -0.17932 -0.05967 -0.05812 0.01094 0.01172 0.02941 0.03121 0.03155 0.03278 0.07135 0.07512 0.07744 0.08054 0.09714 0.10302 0.10627 0.10857 0.11000 0.11316 0.11825 0.12511 0.13024 0.13356 0.13601 0.14492 0.14797 0.15051 0.16040 0.16124 0.16222 0.16375 0.16912 0.16977 0.17289 0.17619 0.17983 0.18337 0.18594 0.18761 0.18873 0.19051 0.19316 0.19735 0.20042 0.20491 0.20963 0.21208 0.21793 0.22462 0.23400 0.23815 0.24396 0.25243 0.25426 0.26605 0.26728 0.27127 0.27691 0.27862 0.28273 0.28648 0.29283 0.29770 0.29941 0.30163 0.31008 0.31471 0.32931 0.33711 0.34251 0.34669 0.34708 0.35136 0.36153 0.37439 0.37797 0.39497 0.40230 0.40326 0.40970 0.41879 0.43163 0.43257 0.43977 0.45388 0.45826 0.45951 0.47058 0.47637 0.49196 0.49746 0.49993 0.50894 0.51287 0.52009 0.52785 0.52911 0.53883 0.54605 0.55477 0.58367 0.58590 0.60399 0.60917 0.62679 0.63839 0.66696 0.66705 0.68167 0.70413 0.71401 0.72100 0.73353 0.74108 0.79716 0.79999 0.81740 0.82314 0.82904 0.83295 0.83753 0.84538 0.86583 0.87358 0.87892 0.90045 0.90163 0.90364 0.92997 0.93261 0.94643 0.95751 0.97063 0.98999 1.00376 1.00776 1.01440 1.01527 1.02640 1.03278 1.04288 1.05070 1.06925 1.07070 1.07339 1.08312 1.08649 1.08746 1.09127 1.10515 1.10848 1.12630 1.15239 1.16528 1.18043 1.20531 1.22298 1.22912 1.24870 1.25407 1.26399 1.27324 1.27377 1.30498 1.30892 1.37823 1.48046 1.55775 1.63547 1.65291 1.71549 1.73929 5.16000 5.16026 5.17152 5.17161 5.27477 5.27615 7.42339 7.43347 22.37904 22.43136 22.50466 22.50693 22.52503 22.54071 22.57540 22.60284 22.62141 22.63359 22.63399 22.64583 22.66428 22.67297 22.67937 22.68727 41.45256 41.45990 41.54028 41.54181 191.66299 191.67478 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 S S O O O O 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 0.151366 0.149848 -0.416122 -0.416003 -0.231980 -0.232222 -0.435793 -0.435437 -0.111145 -0.112108 -0.427956 -0.427092 -0.311598 -0.312685 0.132260 0.132778 -0.728926 -0.726289 -0.578453 -0.578062 -0.652596 -0.652745 0.212680 0.238308 0.212582 0.238313 0.240689 0.240815 0.202357 0.223847 0.224115 0.202027 0.215959 0.228543 0.216263 0.227563 0.249443 0.254958 0.248993 0.254637 0.373541 0.373566 0.248375 0.246055 0.248221 0.246484 0.227765 0.230129 0.218220 0.228222 0.229804 0.218483 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 S S O O O O C C C C C C C C C C C C C C C C 0.151366 0.149848 -0.042581 -0.042437 -0.231980 -0.232222 0.015195 0.015459 0.129544 0.128707 -0.001752 -0.000949 0.132904 0.131141 0.132260 0.132778 -0.224526 -0.222659 -0.084023 -0.083357 0.023518 0.023764 0.00000 7.66375466e-03 2.49455636e-02 2.06538166e-01 2.84858156e+02 -1.29547820e+01 1.88303714e+02 4.91811371e-01 5.08361378e-01 1.94343042e+02 -2.4532 -0.0011 0.0012 0.0018 4.0028 10.7895 12.7027 16.2233 20.7617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7511 13.1173 19.2590 23.6759 26.6167 29.2505 31.2456 32.5939 36.6833 43.5593 47.4963 74.4560 77.2058 82.7113 95.0423 111.1527 114.8396 142.0269 148.6257 177.6821 199.4068 204.5989 205.3609 227.8904 237.9455 238.3056 250.0320 254.6659 266.6779 311.7577 328.9656 357.8402 391.0973 423.1608 455.6444 473.5202 512.8549 584.7871 585.3313 619.9702 621.0220 622.5083 635.8586 695.1940 695.4253 718.6562 718.9140 728.7365 736.2204 752.9378 760.4676 786.2710 786.9125 801.2837 834.9909 873.5549 974.4801 974.7376 995.4277 996.5312 997.9851 1014.8270 1023.0220 1025.8257 1029.8389 1032.2453 1045.0201 1049.3180 1051.4547 1057.8438 1069.7007 1075.4787 1083.3522 1085.4450 1087.8984 1095.7057 1139.1613 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