Gaussian 09 GINC-KIMIK2024 CBGUSER 000043699 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 330.2721999999998 0 1 AuxInfo=1/0/N:21,22,19,20,10,12,11,14,17,13,15,16,18,9,5,6,7,8,3,4,1,2/E:(15,16)(17,18)/CRV:15.1,16.1,17.1,18.1/rA:51SSOOO1O1O1O1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s10;s9s11;s12;s9;s3s14;s15;s4s17;s1;s2;s19;s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7545.inp" -scrdir="/scratch/" chk=000043699.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000043699 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 32 32 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 2 2 3 4 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 5 6 19 4 7 8 20 16 18 13 15 35 11 12 23 24 13 25 26 14 27 28 29 30 16 31 32 17 33 34 36 37 18 38 39 40 41 21 42 43 22 44 45 46 47 48 49 50 51 1.633 1.4488 1.4488 1.7747 1.633 1.4487 1.4489 1.7747 1.4209 1.4209 1.4579 1.4561 1.0195 1.5318 1.5302 1.0966 1.0966 1.5297 1.0977 1.0976 1.5271 1.0968 1.0967 1.097 1.0969 1.5221 1.0972 1.0972 1.5253 1.0967 1.0969 1.0956 1.0955 1.5227 1.0979 1.0977 1.0956 1.0956 1.5124 1.094 1.0944 1.5123 1.0939 1.0944 1.0948 1.0947 1.0943 1.0948 1.0947 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 3 3 3 5 5 6 4 4 4 7 7 8 1 2 13 13 15 11 11 11 12 12 23 10 10 10 13 13 25 10 10 10 14 14 27 9 9 9 11 11 29 12 12 12 16 16 31 9 9 9 17 17 33 3 3 3 14 14 36 15 15 15 18 18 38 4 4 4 17 17 40 1 1 1 21 21 42 2 2 2 22 22 44 19 19 19 46 46 47 20 20 20 49 49 50 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 15 15 15 16 16 16 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 5 6 19 6 19 19 7 8 20 8 20 20 16 18 15 35 35 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 11 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 14 36 37 36 37 37 18 38 39 38 39 39 17 40 41 40 41 41 21 42 43 42 43 43 22 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 109.407 109.4207 96.7027 122.0158 108.1542 108.1517 109.4093 109.4127 96.7027 122.0171 108.1548 108.1554 118.684 118.6865 110.8991 109.7429 109.9251 111.2205 109.545 109.4306 109.6596 109.7007 107.1963 113.1117 109.1678 109.0357 109.2865 109.2773 106.764 111.3492 109.6653 109.4701 109.4804 109.6336 107.1475 111.9662 110.0812 109.6653 108.8706 108.5867 107.5563 111.6627 110.2853 110.2356 109.2177 109.4043 105.8631 110.3096 110.0736 110.2004 109.0359 109.3327 107.8399 108.8614 109.2093 109.2537 110.3593 110.3803 108.7552 111.5264 110.5112 110.4973 109.0421 109.2716 105.8189 108.8606 109.2479 109.1815 110.3755 110.3869 108.7662 111.5174 107.7791 107.5628 110.8654 109.9102 109.1051 111.5115 107.7744 107.567 110.8646 109.9141 109.1083 111.1103 111.287 110.3499 107.7293 108.1756 108.0626 111.1141 111.2913 110.3446 107.7349 108.1638 108.066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 19 3 3 3 5 5 5 6 6 6 7 8 20 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 15 15 15 35 35 35 13 13 13 35 35 35 12 12 12 23 23 23 24 24 24 11 11 11 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 12 12 12 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 15 15 15 38 38 38 39 39 39 1 1 1 42 42 42 43 43 43 2 2 2 44 44 44 45 45 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 3 3 3 19 19 19 19 19 19 19 19 19 4 4 4 20 20 20 20 20 20 20 20 20 16 16 16 18 18 18 13 13 13 13 13 13 15 15 15 15 15 15 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 16 16 16 16 16 16 16 16 16 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 16 16 16 21 42 43 21 42 43 21 42 43 18 18 18 22 44 45 22 44 45 22 44 45 14 36 37 17 40 41 11 29 30 11 29 30 17 33 34 17 33 34 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 9 29 30 9 29 30 9 29 30 16 31 32 16 31 32 16 31 32 3 36 37 3 36 37 3 36 37 18 38 39 18 38 39 18 38 39 4 40 41 4 40 41 4 40 41 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 68.0399 -68.0316 -179.9964 -172.9828 65.1143 -52.4028 -59.9895 178.1076 60.5905 74.0096 -47.8933 -165.4104 68.0296 -68.0387 179.9947 -172.9944 65.1103 -52.4103 -59.9984 178.1063 60.5857 74.0057 -47.8895 -165.4102 179.9974 59.4433 -59.396 -179.993 59.4103 -59.4224 179.5686 -59.1814 58.9635 -58.789 62.461 -179.3941 -179.6458 -59.2799 59.5365 58.8187 179.1846 -61.999 -179.3929 -57.486 58.8067 -58.0062 63.9008 -179.8066 59.2455 -178.8476 -62.5549 -178.6356 -57.3088 59.9767 60.0447 -178.6285 -61.343 -57.432 63.8948 -178.8197 -178.3348 59.7192 -57.1052 59.8248 -62.1211 -178.9456 -56.6701 -178.6161 64.5595 -178.249 -56.621 59.92 60.3164 -178.0555 -61.5145 -56.9566 64.6714 -178.7876 -179.3673 -59.5239 60.722 58.3896 178.233 -61.521 -57.0582 62.7852 -176.9688 -179.1062 -57.6377 59.1428 59.9066 -178.6249 -61.8445 -57.7711 63.6974 -179.5221 179.3695 -60.7304 59.544 57.052 176.9521 -62.7735 -58.1729 61.7272 -177.9984 -59.354 60.6959 -179.3424 60.7479 -179.2023 -59.2405 -178.5485 -58.4986 61.4631 -59.3588 60.7035 -179.3313 60.7327 -179.205 -59.2398 -178.5575 -58.4952 61.4701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 306 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 51 51 51 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= 19701 NPrTT= 95813 LenC2= 11951 LenP2D= 35843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.73D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00053 0.00143 0.00339 0.00366 0.00381 0.00410 0.00423 0.00466 0.00514 0.00568 0.00598 0.00805 0.00947 0.01321 0.01447 0.02056 0.02289 0.03506 0.03528 0.03585 0.03737 0.03753 0.04199 0.04285 0.04316 0.04381 0.04515 0.04685 0.04818 0.04823 0.04852 0.04932 0.04954 0.05487 0.05548 0.05564 0.05581 0.05649 0.05683 0.05761 0.05768 0.05927 0.05931 0.07417 0.08090 0.08149 0.08174 0.08195 0.08210 0.08337 0.08361 0.08379 0.09167 0.09218 0.10612 0.10967 0.11045 0.11164 0.11621 0.11626 0.11866 0.12049 0.12053 0.12202 0.12216 0.12224 0.12627 0.12712 0.13226 0.13445 0.13454 0.14966 0.15569 0.15961 0.15988 0.16000 0.16001 0.16057 0.16148 0.16728 0.18596 0.19464 0.20132 0.21469 0.21897 0.21910 0.21912 0.21927 0.21953 0.21973 0.21993 0.22038 0.22240 0.22836 0.24409 0.24917 0.25022 0.26465 0.28101 0.29324 0.29436 0.29553 0.29779 0.30133 0.30187 0.30849 0.31118 0.31218 0.33908 0.33916 0.33941 0.33947 0.33970 0.33999 0.34017 0.34023 0.34038 0.34046 0.34053 0.34060 0.34069 0.34085 0.34178 0.34179 0.34183 0.34229 0.34263 0.34274 0.34279 0.34297 0.34309 0.34318 0.34332 0.34350 0.34362 0.35109 0.35958 0.37445 0.39952 0.42310 0.44302 0.45154 0.47925 0.95509 0.96448 0.96476 RFO step: Lambda=-6.93974055D-09. 1 2 3 0.00115060 0.00000213 0.00000000 0.00000096 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 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 A95 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 3.53920 3.06173 3.06733 3.65041 3.54171 3.06217 3.06655 3.65066 2.80501 2.80325 2.79608 2.79039 1.94774 2.91947 2.92021 2.09728 2.09709 2.91209 2.09991 2.09216 2.92577 2.09620 2.09681 2.11833 2.09505 2.90084 2.09128 2.09133 2.92002 2.09450 2.11831 2.09310 2.09278 2.90034 2.09331 2.08642 2.09295 2.09334 2.88197 2.07932 2.08005 2.88205 2.07931 2.07997 2.08505 2.08486 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Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.007037 0.001151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.045149e-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 1 1 1 1 2 2 2 2 3 4 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 5 6 19 4 7 8 20 16 18 13 15 35 11 12 23 24 13 25 26 14 27 28 29 30 16 31 32 17 33 34 36 37 18 38 39 40 41 21 42 43 22 44 45 46 47 48 49 50 51 1.8729 1.6202 1.6232 1.9317 1.8742 1.6204 1.6227 1.9318 1.4843 1.4834 1.4796 1.4766 1.0307 1.5449 1.5453 1.1098 1.1097 1.541 1.1112 1.1071 1.5483 1.1093 1.1096 1.121 1.1087 1.5351 1.1067 1.1067 1.5452 1.1084 1.121 1.1076 1.1075 1.5348 1.1077 1.1041 1.1075 1.1077 1.5251 1.1003 1.1007 1.5251 1.1003 1.1007 1.1034 1.1033 1.1056 1.1033 1.1033 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A95 3 3 3 5 5 6 4 4 4 7 7 8 1 2 13 13 15 11 11 11 12 12 23 10 10 10 13 13 25 10 10 10 14 14 27 9 9 9 11 11 29 12 12 12 16 16 31 9 9 9 17 17 33 3 3 3 14 14 36 15 15 15 18 18 38 4 4 4 17 17 40 1 1 1 21 21 42 2 2 2 22 22 44 19 19 19 46 46 47 20 20 20 49 49 50 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 15 15 15 16 16 16 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 5 6 19 6 19 19 7 8 20 8 20 20 16 18 15 35 35 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 11 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 14 36 37 36 37 37 18 38 39 38 39 39 17 40 41 40 41 41 21 42 43 42 43 43 22 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 110.709 109.0527 93.7224 119.1637 110.1352 111.1178 110.452 109.2159 93.7523 119.1458 110.262 111.0794 113.3935 113.1834 114.9554 111.1401 111.2643 112.7454 109.5344 109.3979 109.2775 109.2938 106.3914 112.8868 109.0998 110.2468 109.2816 108.5755 106.5494 112.5214 109.2889 109.238 109.6315 109.5079 106.4694 110.9813 112.7336 107.8921 109.2208 109.3768 106.4884 111.3891 109.8882 110.0002 109.0838 109.1339 107.2469 110.3097 107.875 113.0045 109.567 109.4173 106.5496 105.682 109.6681 109.702 111.1547 110.9444 109.6155 111.44 109.851 109.1345 108.8453 110.0108 107.475 105.3583 109.6836 109.7164 111.2676 111.1406 109.5907 109.3917 102.664 102.6703 115.0612 114.5216 111.0655 109.3811 102.6744 102.6594 115.034 114.5564 111.0673 111.7515 111.374 108.6831 108.8427 107.9954 108.0687 111.7364 111.4046 108.6488 108.8668 107.9998 108.0582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 19 3 3 3 5 5 5 6 6 6 7 8 20 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 15 15 15 35 35 35 13 13 13 35 35 35 12 12 12 23 23 23 24 24 24 11 11 11 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 12 12 12 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 15 15 15 38 38 38 39 39 39 1 1 1 42 42 42 43 43 43 2 2 2 44 44 44 45 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 3 3 19 19 19 19 19 19 19 19 19 4 4 4 20 20 20 20 20 20 20 20 20 16 16 16 18 18 18 13 13 13 13 13 13 15 15 15 15 15 15 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 16 16 16 16 16 16 16 16 16 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 16 16 16 21 42 43 21 42 43 21 42 43 18 18 18 22 44 45 22 44 45 22 44 45 14 36 37 17 40 41 11 29 30 11 29 30 17 33 34 17 33 34 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 9 29 30 9 29 30 9 29 30 16 31 32 16 31 32 16 31 32 3 36 37 3 36 37 3 36 37 18 38 39 18 38 39 18 38 39 4 40 41 4 40 41 4 40 41 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 80.7593 -52.219 -166.0752 -170.8136 66.547 -48.8005 -57.1547 -179.7941 64.8584 77.1123 -45.5272 -160.8747 78.6861 -54.1929 -168.0564 -172.4138 64.9779 -50.3714 -58.9929 178.3988 63.0495 75.3287 -47.2796 -162.6289 173.6219 53.727 -66.7148 176.5538 56.7021 -63.7278 178.6945 -58.4197 58.8794 -53.8011 69.0847 -173.6162 -176.9223 -57.28 60.2412 55.636 175.2783 -67.2005 179.7916 -58.5073 58.1732 -58.2981 63.403 -179.9164 57.9578 179.6589 -63.6606 179.3561 -58.6076 57.5131 57.3008 179.3371 -64.5421 -58.7513 63.285 179.4057 179.0308 54.1394 -62.0437 57.4323 -67.4591 176.3578 -58.4115 176.6971 60.5139 179.97 -59.0259 58.827 58.1279 179.1319 -63.0151 -58.3403 62.6638 -179.4833 178.9407 -62.146 60.099 57.4673 176.3806 -61.3744 -59.4117 59.5015 -178.2535 -179.5033 -58.7909 58.8024 61.8834 -177.4041 -59.8108 -54.5925 66.1199 -176.2868 178.9659 -62.2354 60.1949 57.6659 176.4646 -61.1051 -59.8495 58.9492 -178.6205 -62.2184 59.7578 178.7006 52.6899 174.6661 -66.3911 -176.8106 -54.8344 64.1084 -62.1954 59.8229 178.7495 52.7023 174.7207 -66.3528 -176.7877 -54.7693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.2721999999998 AuxInfo=1/0/N:21,22,19,20,10,12,11,14,17,13,15,16,18,9,5,6,7,8,3,4,1,2/E:(15,16)(17,18)/CRV:15.1,16.1,17.1,18.1/rA:51SSOOO1O1O1O1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s10;s9s11;s12;s9;s3s14;s15;s4s17;s1;s2;s19;s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5852253 0.0278980 0.0277904 -18.76017 -18.75975 -18.75929 -13.98174 -9.96219 -9.95958 -9.94212 -9.94153 -9.92383 -9.91555 -9.90990 -9.90947 -9.90362 -9.90271 -9.89929 -9.89531 -9.89107 -7.94178 -7.94076 -5.96118 -5.96016 -5.95999 -5.95895 -5.95636 -5.95534 -1.11587 -1.11477 -0.98777 -0.98637 -0.97793 -0.97695 -0.84266 -0.77122 -0.77096 -0.74765 -0.73118 -0.71124 -0.67732 -0.65729 -0.62801 -0.60642 -0.58202 -0.55492 -0.54764 -0.54349 -0.53868 -0.52723 -0.51536 -0.51352 -0.46438 -0.46231 -0.46120 -0.45997 -0.45153 -0.44809 -0.43885 -0.42352 -0.42168 -0.40707 -0.40396 -0.40269 -0.39369 -0.38924 -0.38055 -0.37810 -0.37179 -0.36110 -0.36047 -0.35923 -0.34904 -0.34628 -0.33980 -0.33620 -0.33547 -0.32560 -0.32179 -0.31424 -0.30124 -0.30063 -0.29623 -0.28837 -0.28379 -0.28258 -0.28111 -0.27390 -0.27101 -0.27005 -0.26715 -0.26524 -0.24855 -0.24734 -0.17521 -0.02125 -0.01983 0.02070 0.02135 0.03723 0.03888 0.05951 0.07140 0.07458 0.08015 0.08737 0.08919 0.09149 0.09218 0.09727 0.10515 0.10562 0.10663 0.10758 0.11479 0.12842 0.13294 0.13857 0.14253 0.15100 0.15228 0.15272 0.15608 0.15706 0.16481 0.16668 0.17155 0.17515 0.18153 0.18242 0.18361 0.18584 0.18957 0.19400 0.19581 0.20128 0.20366 0.21163 0.21641 0.22227 0.22418 0.22806 0.23485 0.24148 0.24780 0.25489 0.25675 0.26089 0.26152 0.27099 0.27338 0.27396 0.27461 0.27533 0.27552 0.28851 0.29373 0.29463 0.29707 0.30438 0.30520 0.30943 0.31299 0.32183 0.33257 0.34092 0.35534 0.36833 0.37959 0.38558 0.39758 0.41608 0.42768 0.42928 0.43145 0.45359 0.45938 0.48028 0.48975 0.49861 0.50641 0.51597 0.52257 0.52484 0.53651 0.57983 0.58843 0.59130 0.59265 0.59654 0.62142 0.62583 0.63533 0.63625 0.64145 0.69189 0.70573 0.72699 0.72957 0.73830 0.75711 0.76112 0.76209 0.76951 0.78503 0.80148 0.81631 0.83197 0.83415 0.83825 0.84559 0.85956 0.86263 0.88293 0.90098 0.91731 0.92441 0.94857 0.95313 0.96321 0.96696 0.97143 0.98158 0.99156 0.99921 1.00647 1.01071 1.02994 1.03828 1.04113 1.05969 1.06133 1.08186 1.08535 1.08620 1.09742 1.10526 1.10665 1.11985 1.12547 1.13496 1.14327 1.14524 1.16445 1.17552 1.18230 1.19388 1.20530 1.22716 1.24457 1.25265 1.25854 1.31291 1.36474 1.45619 1.48482 1.48757 1.55379 1.56053 1.59077 1.71780 1.72127 5.06194 5.06337 5.13308 5.13654 5.16915 5.16944 7.24769 7.24896 22.47448 22.50255 22.50501 22.50541 22.54726 22.58050 22.59714 22.61629 22.61710 22.63555 22.65141 22.67304 22.68321 31.52604 41.48867 41.48980 41.50567 41.50657 41.53832 41.53968 191.49053 191.49230 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 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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 1 0.0710 0.5876 -0.8826 1.0627 -162.3198 -153.4966 -161.0594 60.9334 2.1766 1.9977 -3.3612 5.4620 -2.1008 60.9334 2.1766 1.9977 2.1593 -1.2602 2.4691 -7.9268 -2.3724 13.5428 -0.6819 0.2770 -1.1563 0.7383 -40855.5785 -690.8747 -478.1007 5633.1324 17.4312 141.7426 1.9038 -2.3412 0.3180 -7717.1606 -8384.3807 -196.9930 9.3259 -0.7647 155.6567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.2721999999998 AuxInfo=1/0/N:21,22,19,20,10,12,11,14,17,13,15,16,18,9,5,6,7,8,3,4,1,2/E:(15,16)(17,18)/CRV:15.1,16.1,17.1,18.1/rA:51SSOOO1O1O1O1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s10;s9s11;s12;s9;s3s14;s15;s4s17;s1;s2;s19;s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2691763 0.0264673 0.0263406 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= 235 235 235 237 238 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 95813 LenC2= 11705 LenP2D= 34821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.90D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 234 234 235 236 237 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1811.97221938865 -1812.36486183144 -0.392642442797 -1812.74497423627 -0.380112404829 -1810.95502833577 1.789945900498 -1812.86872815402 -1.913699818249 -1813.05167730315 -0.182949149123 -1813.06905464891 -0.017377345760 -1813.07069502766 -0.001640378749 -1813.07083615974 -0.000141132088 -1813.07085821387 -0.000022054123 -1813.07100565830 -0.000147444435 -1813.07100597186 -0.000000313560 -1813.07100650570 -0.000000533841 -1813.07100691647 -0.000000410771 -1813.07100698253 -0.000000066061 -1813.07100698455 -0.000000002016 -1813.07100698469 -0.000000000142 -1813.07100698466 0.000000000029 -1813.07100698 18 1.809926706033e+03 -8.293599813382e+03 2.657638092088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. 2.79249778e-02 2.31169709e-01 -3.47251757e-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 16 16 8 8 8 8 8 8 7 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 0.012232974 0.105810914 0.005656215 -0.009665628 -0.105961513 0.005437928 -0.052360403 0.062076345 0.002366875 0.055502694 -0.060562330 0.002445861 0.025591463 -0.084929764 -0.159538884 0.023753952 -0.100082793 0.150997638 -0.027163501 0.085005521 -0.159451625 -0.027348985 0.098579462 0.151205916 0.001577766 -0.003191537 0.012889418 -0.003394259 -0.006647642 -0.001121005 -0.001371948 0.002546244 0.002109239 0.001762791 0.005397468 0.000118758 0.012412306 -0.005639901 0.002218996 0.006906567 0.002619941 -0.000236302 -0.010395896 -0.006911043 0.001555838 -0.025547129 -0.016767959 -0.000335447 -0.008455162 -0.004515200 0.002128612 0.024795495 0.018132415 -0.001563806 0.018653523 0.047456312 0.001030321 -0.017037816 -0.048017126 0.000725768 0.006878466 -0.008129565 -0.000716310 -0.007153769 0.007898658 -0.000714938 0.000921680 0.005571203 -0.005952794 0.000445625 0.005215338 0.005924136 0.000105893 -0.005594282 -0.006287325 -0.002141070 -0.003844565 0.004770406 -0.001104246 -0.005254412 0.005589615 -0.000640472 -0.005249777 -0.005911866 0.003464702 0.012205980 -0.010296309 -0.002244614 0.003989805 0.005400506 0.000351040 0.003063203 -0.006055260 0.000487793 0.002479760 0.006216738 0.002926203 0.003862764 0.005144541 -0.003600290 0.012444344 -0.010147274 -0.000382541 -0.009246579 -0.005732669 -0.001657240 -0.006177648 0.006611875 -0.001511603 -0.005496381 -0.007182692 0.000044283 -0.003103987 -0.006285088 0.001962376 -0.001162763 0.004927781 0.001363009 0.006153847 0.006676153 0.000969431 0.005907011 -0.007166827 -0.004300338 0.000502655 0.004041229 -0.005079337 0.001776632 -0.002621652 0.004309297 -0.000415084 0.004079435 0.005141652 -0.001635274 -0.002601110 0.003588522 -0.003246912 0.004756488 0.001613898 -0.002070299 -0.005656060 0.001787423 0.005230760 0.000745577 -0.003743117 0.003126315 0.004776842 -0.001685013 0.002033100 -0.005671001 -0.001566447 -0.005231662 0.000697536 0.159538884 0.034261187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1813.23101046005 -1813.23103059949 -0.000020139434 -1813.23102930668 0.000001292802 -1813.23103067980 -0.000001373119 -1813.23103072629 -0.000000046484 -1813.23103073694 -0.000000010657 -1813.23103074107 -0.000000004124 -1813.23103074132 -0.000000000252 -1813.23103074124 0.000000000077 -1813.23103074 9 1.806183045393e+03 -8.107027549454e+03 2.567972147535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.303424 -88.303030 -18.801967 -18.801217 -18.778807 -18.778480 -18.778320 -18.777937 -13.982648 -9.970579 -9.970171 -9.955566 -9.953543 -9.927605 -9.923198 -9.922857 -9.920658 -9.905751 -9.905503 -9.902631 -9.898822 -9.895553 -7.894689 -7.894271 -5.914451 -5.914036 -5.913416 -5.913002 -5.911447 -5.911027 -0.992069 -0.991505 -0.917249 -0.916165 -0.890704 -0.890179 -0.825584 -0.752109 -0.751936 -0.736717 -0.714168 -0.691926 -0.657967 -0.647097 -0.625043 -0.592041 -0.571151 -0.563901 -0.556004 -0.543008 -0.531955 -0.523564 -0.476281 -0.474205 -0.453930 -0.453527 -0.447398 -0.444061 -0.444003 -0.440634 -0.425185 -0.415402 -0.410662 -0.402102 -0.400390 -0.393936 -0.388338 -0.381833 -0.374599 -0.371310 -0.368519 -0.365156 -0.361977 -0.348846 -0.347026 -0.346828 -0.338653 -0.335946 -0.331437 -0.318232 -0.316721 -0.306786 -0.296674 -0.296061 -0.290058 -0.284803 -0.263417 -0.261025 -0.258864 -0.257985 -0.252998 -0.252075 -0.251769 -0.251033 -0.236736 -0.236134 -0.171568 -0.117386 -0.116660 -0.061091 -0.060427 -0.010823 -0.010424 0.017211 0.017612 0.055793 0.056364 0.061033 0.077873 0.081549 0.084365 0.088324 0.088598 0.095363 0.096010 0.098527 0.111074 0.120227 0.127655 0.135722 0.136102 0.136698 0.138692 0.138744 0.141743 0.150063 0.157465 0.164763 0.168670 0.169220 0.170515 0.171428 0.173419 0.174677 0.177463 0.183153 0.186488 0.189343 0.197855 0.198555 0.212017 0.214982 0.219450 0.227883 0.233614 0.237769 0.243064 0.244754 0.246643 0.247582 0.247707 0.255941 0.256687 0.267028 0.271048 0.274974 0.275309 0.279023 0.280124 0.285800 0.291982 0.292563 0.297518 0.308833 0.312366 0.321261 0.330613 0.336753 0.345954 0.362686 0.368656 0.379641 0.387400 0.400446 0.410648 0.417263 0.425805 0.446436 0.451219 0.464380 0.473448 0.492888 0.498889 0.505281 0.508499 0.514337 0.529020 0.548365 0.558678 0.584222 0.596908 0.603280 0.623146 0.623330 0.642648 0.654859 0.659790 0.698492 0.703939 0.712670 0.723996 0.740049 0.741952 0.745935 0.758722 0.761754 0.773265 0.788815 0.807508 0.813548 0.827321 0.836040 0.841213 0.847216 0.850802 0.874250 0.892179 0.907377 0.917344 0.930265 0.935883 0.951829 0.962136 0.970184 0.977773 0.983221 0.993166 1.002335 1.003750 1.006813 1.010405 1.027579 1.040525 1.044881 1.064433 1.066205 1.069742 1.073528 1.085384 1.090705 1.101438 1.110684 1.114211 1.128786 1.134055 1.152674 1.156703 1.166135 1.178546 1.195972 1.210880 1.215611 1.219673 1.241054 1.289515 1.343387 1.360015 1.365780 1.432054 1.441261 1.473396 1.578886 1.660953 1.662992 5.056992 5.057748 5.064810 5.067142 5.176942 5.178657 7.234856 7.236966 22.467471 22.475620 22.475919 22.498663 22.544125 22.576204 22.591783 22.592223 22.595349 22.628490 22.640701 22.661391 22.674953 31.517124 41.396074 41.396431 41.408426 41.409363 41.480545 41.481835 191.455639 191.458248 121.098244 121.098250 29.118482 29.118490 29.119018 29.118917 29.119035 29.118901 22.048859 15.955732 15.955729 15.959174 15.958942 15.959314 15.956884 15.956892 15.959059 15.956891 15.957382 15.958315 15.958263 15.957566 18.406607 18.406650 17.469492 17.469513 17.474468 17.474484 17.476389 17.476466 2.573180 2.573489 2.670378 2.672329 2.875853 2.875716 1.737635 1.613142 1.613233 1.371626 1.491886 1.576871 1.932747 2.063041 1.758268 1.632114 1.890709 2.246398 1.835754 1.323933 1.332937 1.263924 1.701975 1.714974 1.187274 1.183391 1.033365 1.881319 1.611346 1.316245 1.107395 1.285039 1.342873 2.211393 2.107583 1.284806 1.390056 1.232865 1.437508 1.164134 1.252892 1.333875 1.492195 1.656668 1.156422 1.275185 1.550685 1.731617 1.357951 1.405488 1.342390 1.150050 1.240150 1.135402 1.656888 1.034525 2.279111 2.213468 2.142207 2.150339 2.162656 2.186462 2.296008 2.283005 2.394886 2.391334 1.638551 3.388490 3.389113 2.910057 2.909049 2.757811 2.756998 2.898415 2.896879 1.700947 1.584324 1.257597 0.957391 1.115899 1.178022 1.168991 1.163337 1.018135 1.124690 1.186005 1.327543 1.316970 1.237203 1.166617 1.174614 1.178263 1.008721 1.070994 1.219816 1.258593 1.504098 1.266630 1.150637 1.330053 1.192949 1.285806 1.172672 1.240470 1.442260 1.393946 1.187947 1.189971 1.421883 1.365698 1.507879 1.402590 1.565091 1.546717 1.668702 1.530142 1.508409 1.472903 1.521786 1.441846 1.441712 1.332265 1.321279 1.553081 1.626349 1.285572 1.330677 1.595635 1.706912 1.306033 1.142780 1.125035 1.055176 1.534241 1.566142 1.531262 1.492550 1.762368 2.002460 1.844700 1.974307 1.899297 1.956764 2.443046 2.429094 2.605963 2.403394 2.410959 1.761266 2.500435 2.741743 2.735479 2.301211 2.523035 2.324076 2.095842 2.220157 2.495289 2.083179 2.244117 2.580264 2.396000 2.544722 2.542335 2.197052 2.512848 2.464208 2.583793 2.646294 2.505757 2.444207 2.682158 2.732869 2.608178 2.665466 2.578499 2.655958 2.645111 2.662626 2.617863 2.688254 2.736656 2.937387 2.859427 2.879041 2.922327 3.049945 3.051602 2.993553 3.076319 3.029405 3.003369 3.114962 2.625559 2.930929 3.074874 3.028485 2.892936 2.820694 2.830417 2.901935 2.520468 2.717410 2.638845 2.703208 2.657868 2.723925 2.776423 2.565530 2.741715 2.830003 2.730355 2.707802 2.619378 2.623734 2.703849 2.591643 2.572908 2.644035 2.835142 2.811748 2.634925 2.655988 2.760921 3.006881 3.322388 4.738312 4.464949 4.549095 4.720990 3.302792 3.516889 4.942526 4.918565 13.869040 13.864704 13.859297 13.863780 13.790867 13.789859 29.687148 29.688626 57.409527 57.408501 57.408571 57.409357 57.408640 57.400266 57.383535 57.381957 57.402961 57.392088 57.381436 57.380824 57.371877 80.072749 105.857493 105.857468 105.855891 105.855888 105.847758 105.847608 495.211427 495.214027 1.806183045393D+03 PT9362.500S 2017-05-10T11:37:03.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74095 1.22753 0.97492 1.00670 1.18075 0.31099 1.79755 1.80038 1.80072 0.20922 0.20815 0.20716 0.71411 0.75391 0.75986 0.47641 0.41387 0.20380 0.74095 1.22753 0.97492 1.00669 1.18090 0.31144 1.79740 1.80052 1.80072 0.20925 0.20812 0.20716 0.71212 0.75589 0.75996 0.47457 0.41622 0.20392 1.13231 0.85934 0.93064 0.96207 0.96308 1.15135 1.34647 0.19613 0.42227 0.49811 1.13231 0.85935 0.93066 0.96185 0.96243 1.15166 1.34705 0.19679 0.42055 0.49797 1.13255 0.85904 0.95852 1.01887 1.19684 1.21391 0.99505 0.45189 0.43104 0.29631 1.13255 0.85904 0.95884 1.01740 1.19660 1.19584 1.01319 0.45142 0.41451 0.31048 1.13255 0.85904 0.95856 1.01861 1.19567 1.21453 0.99563 0.45035 0.43232 0.29667 1.13255 0.85904 0.95898 1.01714 1.19429 1.19867 1.01246 0.44887 0.41740 0.30964 1.15935 0.83093 0.83839 0.76270 0.90510 1.00168 1.14989 0.06193 0.21292 0.31508 1.17426 0.81422 0.72511 0.60366 0.86428 0.88519 0.92606 0.04683 0.13408 0.20529 1.17426 0.81417 0.72476 0.60743 0.86309 0.88517 0.92861 0.06308 0.14600 0.18957 1.17425 0.81423 0.72468 0.60698 0.86144 0.88792 0.92886 0.05364 0.13503 0.19772 1.17428 0.81420 0.73215 0.60941 0.83017 0.87845 0.94558 0.02999 0.12658 0.26476 1.17424 0.81419 0.72592 0.60324 0.85508 0.88881 0.93988 0.04379 0.12873 0.21589 1.17427 0.81425 0.73168 0.60938 0.82835 0.88017 0.95063 0.02995 0.11661 0.23927 1.17433 0.81416 0.74550 0.60083 0.75603 0.87599 0.98963 0.00804 0.11126 0.19970 1.17424 0.81417 0.72604 0.60707 0.85048 0.88973 0.94583 0.05984 0.13404 0.20415 1.17432 0.81420 0.74498 0.59632 0.76457 0.86842 0.99043 0.01037 0.10543 0.18369 1.17415 0.81415 0.72987 0.68889 0.89504 0.85426 0.98419 0.07668 0.10708 0.23280 1.17415 0.81415 0.72992 0.68908 0.89879 0.85005 0.98472 0.07850 0.10448 0.23361 1.17416 0.81440 0.72215 0.68161 0.84386 0.94439 0.95414 0.09283 0.21152 0.21053 1.17416 0.81440 0.72214 0.68170 0.84320 0.94516 0.95410 0.09163 0.21303 0.21005 0.51880 0.28220 0.51856 0.28050 0.51908 0.29432 0.51597 0.26286 0.51814 0.27666 0.51831 0.28070 0.52298 0.29163 0.52079 0.26411 0.51633 0.26519 0.51610 0.26344 0.51996 0.26630 0.52225 0.29529 0.51347 0.25161 0.51894 0.24803 0.51899 0.24914 0.51585 0.27953 0.51292 0.24550 0.51854 0.25196 0.51888 0.25477 0.50679 0.22046 0.50668 0.22271 0.50671 0.21936 0.50667 0.22249 0.51028 0.24132 0.50940 0.23588 0.51045 0.25282 0.51028 0.24115 0.50941 0.23596 0.51036 0.25245 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.30342 -88.30303 -18.80197 -18.80122 -18.77881 -18.77848 -18.77832 -18.77794 -13.98265 -9.97058 -9.97017 -9.95557 -9.95354 -9.92760 -9.92320 -9.92286 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74111 1.22727 0.97850 1.00497 1.17186 0.52988 1.79631 1.79689 1.79603 0.21051 0.20927 0.20816 0.67268 0.69575 0.69837 0.53970 0.42014 0.26261 0.74111 1.22727 0.97850 1.00497 1.17214 0.52990 1.79596 1.79727 1.79601 0.21058 0.20924 0.20813 0.66737 0.70090 0.69841 0.53670 0.42787 0.25899 1.13269 0.85906 0.96323 0.96573 0.91481 1.05585 1.33760 0.26687 0.40801 0.51194 1.13269 0.85906 0.96335 0.96621 0.90641 1.06231 1.33937 0.27456 0.39814 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0.83723 0.88589 0.94175 0.05799 0.13423 0.20524 1.17442 0.81419 0.74569 0.62016 0.76743 0.83644 0.97614 0.02233 0.09103 0.20655 1.17442 0.81410 0.73724 0.73396 0.86992 0.77648 0.96900 0.08553 0.12356 0.22928 1.17442 0.81410 0.73735 0.73417 0.88980 0.75339 0.97202 0.08911 0.11733 0.23100 1.17420 0.81443 0.72343 0.69002 0.83526 0.93704 0.95319 0.08553 0.20857 0.21007 1.17420 0.81442 0.72341 0.69027 0.83355 0.93883 0.95319 0.08209 0.21209 0.20945 0.51333 0.29469 0.51324 0.29311 0.51318 0.30516 0.51194 0.26794 0.51307 0.28754 0.51315 0.29209 0.51293 0.30780 0.51594 0.27384 0.51196 0.27132 0.51199 0.27313 0.51549 0.27513 0.51240 0.31006 0.50652 0.25408 0.51169 0.25532 0.51417 0.26632 0.51149 0.28365 0.51006 0.25188 0.51173 0.25946 0.51368 0.26972 0.50479 0.21536 0.50423 0.21326 0.50465 0.21436 0.50425 0.21348 0.50599 0.24430 0.50459 0.23749 0.50414 0.25852 0.50588 0.24368 0.50472 0.23824 0.50410 0.25802 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 S S O O O O O O N 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 1.039984 1.038694 -0.415778 -0.414824 -0.522303 -0.530364 -0.523128 -0.529453 -0.275073 -0.362537 -0.391918 -0.373358 -0.374902 -0.382269 -0.352774 -0.274253 -0.397670 -0.254399 -0.513485 -0.512695 -0.631737 -0.631495 0.191975 0.193647 0.181657 0.220123 0.199387 0.194756 0.179261 0.210220 0.216714 0.214885 0.209376 0.177539 0.239404 0.232990 0.219511 0.204863 0.238054 0.228811 0.216596 0.279851 0.282516 0.280992 0.282273 0.249709 0.257925 0.237343 0.250436 0.257036 0.237885 0.00000 1.46013135e-01 2.08560113e-01 2.53902873e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3711 0.5301 0.6454 0.9139 -141.7251 -154.8643 -160.4384 73.0491 2.9188 1.2062 10.6175 -2.5217 -8.0958 73.0491 2.9188 1.2062 91.4493 8.2912 20.8995 -30.1855 -20.7061 189.3460 1.2956 3.6412 2.8129 18.8874 -39568.0835 -823.8550 -549.4469 7097.6199 153.2632 288.6705 7.9334 12.0758 7.6371 -8200.2881 -8787.8202 -231.4085 -34.2693 0.1245 192.6004 0 -1813.2310307 4.864E-9 5.702E-6 7.8938313,-1.874829,-6.0190023,54.3102028,2.1700576,0.8968151 C01 [X(C13H29N1O6S2)] 0.1460131 0.2085601 0.2539029 @ -0.000003882 -0.000005691 -0.000009862 0.000023699 -0.000002154 -0.000017133 -0.000005787 -0.000003246 0.000014451 -0.000019727 0.000015327 -0.000011382 -0.000002336 0.000001275 0.000002466 -0.000001791 -0.000002001 0.000009499 -0.000000730 -0.000006371 0.000002358 0.000004674 0.000013250 0.000005741 0.000002046 -0.000015148 0.000007195 -0.000001169 0.000000485 -0.000000741 -0.000001972 0.000000796 0.000000453 0.000001193 -0.000001722 0.000002063 0.000008404 0.000008009 0.000000296 -0.000000570 -0.000002662 -0.000005471 -0.000012654 0.000008769 -0.000002814 0.000009903 0.000002367 -0.000004553 0.000002849 0.000004950 0.000001401 -0.000000595 -0.000007483 0.000010933 0.000016498 -0.000001319 -0.000001196 -0.000022881 -0.000006451 0.000006633 -0.000009865 -0.000000428 0.000002174 0.000012042 -0.000000011 0.000000463 0.000000606 -0.000002182 -0.000002265 0.000000129 0.000001726 -0.000001272 -0.000000782 -0.000002212 0.000001400 0.000000001 0.000000698 0.000001152 -0.000000301 0.000000855 0.000001982 0.000000121 -0.000002391 0.000001871 0.000001066 -0.000002431 -0.000003146 0.000000783 0.000001547 -0.000001837 0.000000287 -0.000001824 -0.000001054 0.000000330 0.000001547 -0.000000486 0.000002308 0.000000075 -0.000002258 0.000001060 -0.000000802 -0.000002878 -0.000002105 -0.000000975 -0.000005359 -0.000003578 0.000001753 0.000002826 0.000000049 -0.000006793 0.000002763 -0.000000051 -0.000003427 0.000001580 -0.000001400 0.000000471 0.000000478 -0.000001014 0.000003934 -0.000002715 0.000002922 0.000000777 -0.000003337 -0.000002584 0.000002748 -0.000001896 -0.000001578 -0.000000580 -0.000001742 0.000003770 0.000002334 0.000000522 0.000003302 0.000000335 0.000001799 0.000001339 0.000000465 0.000001157 0.000001455 -0.000003423 -0.000000236 0.000001821 -0.000000467 -0.000002781 -0.000002004 0.000004251 -0.000000331 -0.000001626 0.000001083 0.000000099 -0.000001679 0.000002366 0.000002990 330.2721999999998 AuxInfo=1/0/N:21,22,19,20,10,12,11,14,17,13,15,16,18,9,5,6,7,8,3,4,1,2/E:(15,16)(17,18)/CRV:15.1,16.1,17.1,18.1/rA:51SSOOO1O1O1O1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s10;s9s11;s12;s9;s3s14;s15;s4s17;s1;s2;s19;s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000043699 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C13H29NO6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.2721999999998 0 1 AuxInfo=1/0/N:21,22,19,20,10,12,11,14,17,13,15,16,18,9,5,6,7,8,3,4,1,2/E:(15,16)(17,18)/CRV:15.1,16.1,17.1,18.1/rA:51SSOOO1O1O1O1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s10;s9s11;s12;s9;s3s14;s15;s4s17;s1;s2;s19;s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8784.inp" -scrdir="/scratch/" chk=000043699-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 000043699 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 32 32 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000052 0.000017 0.098046 0.023653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.029154e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1919.6413275739 294 668 294 97 97 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 51 51 51 1.00e+00 60 F C13H29NO6S2 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 0 330.2721999999998 AuxInfo=1/0/N:21,22,19,20,10,12,11,14,17,13,15,16,18,9,5,6,7,8,3,4,1,2/E:(15,16)(17,18)/CRV:15.1,16.1,17.1,18.1/rA:51SSOOO1O1O1O1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s10;s9s11;s12;s9;s3s14;s15;s4s17;s1;s2;s19;s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2691762 0.0264673 0.0263406 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= 19701 NPrTT= 95813 LenC2= 11705 LenP2D= 34821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.90D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 235 235 236 237 237 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1812.05794808643 -1812.35704105025 -0.299092963821 -1809.00900177110 3.348039279149 -1810.51061600138 -1.501614230275 -1806.61280703612 3.897808965253 -1813.17848622948 -6.565679193353 -1813.17631894979 0.002167279689 -1813.20363138612 -0.027312436338 -1813.22732046368 -0.023689077560 -1813.22985649635 -0.002536032666 -1813.23021048046 -0.000353984108 -1813.23057775276 -0.000367272303 -1813.23059329454 -0.000015541780 -1813.23060928897 -0.000015994432 -1813.23062931080 -0.000020021823 -1813.23100175040 -0.000372439602 -1813.23098297716 0.000018773239 -1813.23100357865 -0.000020601492 -1813.23100405674 -0.000000478087 -1813.23100421413 -0.000000157386 -1813.23100425120 -0.000000037074 -1813.23100426463 -0.000000013425 -1813.23100426531 -0.000000000689 -1813.23100426533 -0.000000000019 -1813.23100427 24 1.806183172730e+03 -8.107027758890e+03 2.567972254321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523288 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= 490000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 5.34D+02 7.40D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 4.93D+02 4.28D+00. 153 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.00D+00 1.68D-01. 153 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 2.66D-04 1.49D-03. 75 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 2.85D-08 1.39D-05. 9 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 3.12D-12 1.92D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 4.96D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 699 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.351 -10.076 191.461 -0.332 1.248 183.313 477.816 34.764 396.794 3.958 0.221 449.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3684S 2017-05-10T11:52:44.000+02:00 -88.30342 -88.30303 -18.80197 -18.80122 -18.77881 -18.77848 -18.77832 -18.77793 -13.98265 -9.97058 -9.97017 -9.95557 -9.95354 -9.92761 -9.92320 -9.92286 -9.92066 -9.90575 -9.90550 -9.90263 -9.89882 -9.89555 -7.89469 -7.89427 -5.91445 -5.91403 -5.91342 -5.91300 -5.91145 -5.91102 -0.99207 -0.99150 -0.91725 -0.91616 -0.89071 -0.89018 -0.82558 -0.75211 -0.75194 -0.73672 -0.71417 -0.69193 -0.65797 -0.64710 -0.62504 -0.59204 -0.57115 -0.56390 -0.55600 -0.54301 -0.53195 -0.52356 -0.47628 -0.47420 -0.45393 -0.45353 -0.44740 -0.44406 -0.44400 -0.44063 -0.42518 -0.41540 -0.41066 -0.40210 -0.40039 -0.39394 -0.38834 -0.38183 -0.37460 -0.37131 -0.36852 -0.36516 -0.36198 -0.34885 -0.34703 -0.34683 -0.33865 -0.33595 -0.33144 -0.31823 -0.31672 -0.30679 -0.29667 -0.29606 -0.29006 -0.28480 -0.26342 -0.26102 -0.25887 -0.25798 -0.25300 -0.25207 -0.25177 -0.25103 -0.23674 -0.23613 -0.17156 -0.11739 -0.11666 -0.06109 -0.06043 -0.01083 -0.01042 0.01721 0.01761 0.05579 0.05636 0.06103 0.07787 0.08155 0.08436 0.08832 0.08860 0.09536 0.09601 0.09853 0.11107 0.12023 0.12766 0.13572 0.13610 0.13670 0.13869 0.13874 0.14174 0.15006 0.15747 0.16476 0.16867 0.16922 0.17051 0.17143 0.17342 0.17468 0.17746 0.18315 0.18649 0.18935 0.19786 0.19856 0.21202 0.21498 0.21945 0.22788 0.23361 0.23777 0.24307 0.24475 0.24664 0.24758 0.24771 0.25593 0.25669 0.26703 0.27104 0.27496 0.27530 0.27902 0.28012 0.28581 0.29198 0.29255 0.29752 0.30883 0.31236 0.32126 0.33061 0.33675 0.34595 0.36269 0.36865 0.37964 0.38740 0.40045 0.41065 0.41726 0.42581 0.44644 0.45123 0.46438 0.47345 0.49289 0.49889 0.50528 0.50850 0.51434 0.52902 0.54837 0.55868 0.58422 0.59691 0.60328 0.62314 0.62333 0.64265 0.65486 0.65979 0.69850 0.70394 0.71267 0.72399 0.74005 0.74195 0.74593 0.75873 0.76176 0.77326 0.78882 0.80751 0.81355 0.82732 0.83604 0.84121 0.84721 0.85080 0.87425 0.89218 0.90738 0.91735 0.93027 0.93588 0.95183 0.96214 0.97019 0.97778 0.98322 0.99317 1.00234 1.00375 1.00681 1.01041 1.02758 1.04053 1.04488 1.06443 1.06621 1.06974 1.07353 1.08538 1.09071 1.10144 1.11068 1.11421 1.12879 1.13406 1.15267 1.15670 1.16614 1.17855 1.19597 1.21088 1.21561 1.21967 1.24105 1.28952 1.34339 1.36002 1.36578 1.43205 1.44126 1.47340 1.57889 1.66095 1.66299 5.05699 5.05775 5.06481 5.06714 5.17695 5.17865 7.23486 7.23697 22.46747 22.47562 22.47592 22.49866 22.54413 22.57621 22.59178 22.59222 22.59535 22.62849 22.64070 22.66140 22.67496 31.51713 41.39607 41.39643 41.40842 41.40937 41.48054 41.48184 191.45564 191.45825 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 S S O O O O O O N 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 1.040039 1.038698 -0.415784 -0.414817 -0.522322 -0.530377 -0.523111 -0.529460 -0.275079 -0.362500 -0.391913 -0.373357 -0.374876 -0.382229 -0.352759 -0.274272 -0.397675 -0.254412 -0.513513 -0.512700 -0.631719 -0.631522 0.191962 0.193632 0.181647 0.220117 0.199381 0.194749 0.179255 0.210217 0.216704 0.214875 0.209376 0.177537 0.239400 0.232989 0.219517 0.204864 0.238052 0.228811 0.216596 0.279854 0.282517 0.280993 0.282273 0.249706 0.257920 0.237340 0.250441 0.257043 0.237891 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 O O N C C C C C C C C C C C C C 1.040039 1.038698 -0.415784 -0.414817 -0.522322 -0.530377 -0.523111 -0.529460 -0.035679 0.023094 0.009851 0.020773 0.014595 0.049350 0.034154 0.178234 0.045241 0.190995 0.048858 0.050566 0.113247 0.113853 0.00000 1.44753900e-01 -1.97581466e-01 -2.63239210e-01 3.61350908e+02 -1.00757908e+01 1.91460903e+02 -3.31618497e-01 1.24807933e+00 1.83313053e+02 -8.5010 -0.0018 -0.0016 -0.0014 0.5377 2.4748 8.7452 9.8706 13.9556 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.3388 8.7810 13.9396 14.5514 23.4162 24.4200 36.9218 38.2483 45.7360 50.6483 63.4090 67.9421 87.4889 88.6755 93.5221 100.8884 123.8180 128.4952 140.4470 149.0175 155.5482 168.3883 182.3427 183.0949 185.7748 226.0472 236.9651 240.2893 242.9591 287.4249 290.2267 296.0055 307.7508 338.2138 346.7186 377.8079 384.6283 439.5022 447.0155 485.0833 502.9443 556.4123 558.2031 576.0867 579.9427 678.8355 733.9256 759.2516 782.7968 783.2164 783.7210 808.0690 837.8148 838.4949 880.2539 891.3767 918.3285 924.3381 936.2412 936.4737 978.0751 978.1464 981.3836 999.2926 1002.4364 1034.7829 1045.2733 1067.2187 1068.5342 1069.1658 1070.9371 1072.3552 1078.8239 1080.0295 1096.6078 1107.6127 1147.5791 1150.8545 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