Gaussian 09 GINC-KIMIK2025 CBGUSER 000131582 EM64L-G09RevD.01 16-Jul-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 390.30409999999966 0 1 AuxInfo=1/0/N:17,18,19,29,25,28,22,23,26,27,8,9,13,14,24,15,10,20,21,16,12,11,7,4,3,5,6,2,1/E:(1,2,3)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:50SOO1O1O1O1NCCC3CC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s7;s7s8;s7;;s3s10;s10;s11;s12;s15;s11;s11;s11;s4s13s16;s2s16;s14;s14;s1;s15;s22s24;s23s24;s21;s25s28;s8;s8;s9;s9;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20551.inp" -scrdir="/scratch/" chk=000131582.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 000131582 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 21 22 22 23 23 24 24 25 25 26 27 28 28 29 2 5 6 24 21 12 20 8 9 10 9 30 31 32 33 12 13 14 17 18 19 15 20 34 22 23 16 25 20 21 35 36 37 38 39 40 41 42 43 28 26 44 27 45 26 27 29 46 47 48 29 49 50 1.6379 1.4502 1.4511 1.7671 1.3633 1.2267 1.225 1.4613 1.4613 1.3655 1.492 1.0822 1.0784 1.0797 1.0813 1.4917 1.3388 1.4913 1.5603 1.5602 1.5648 1.4771 1.4767 1.0855 1.3949 1.3949 1.395 1.4003 1.472 1.3997 1.0963 1.0955 1.0965 1.0956 1.0962 1.0964 1.0969 1.0963 1.0963 1.3949 1.3949 1.0862 1.3949 1.0844 1.3844 1.3843 1.3956 1.0867 1.0856 1.0856 1.3935 1.0849 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 8 9 7 7 9 9 30 7 7 8 8 32 7 7 12 14 14 14 17 17 18 3 3 10 10 10 20 11 11 22 12 12 16 15 15 20 11 11 11 35 35 36 11 11 11 38 38 39 11 11 11 41 41 42 4 4 13 2 2 16 14 14 26 14 14 27 1 1 26 15 15 29 22 22 24 23 23 24 21 21 29 25 25 28 1 1 1 1 1 1 2 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 5 6 24 6 24 24 21 10 10 30 31 30 31 31 32 33 32 33 33 12 13 13 17 18 19 18 19 19 10 15 15 20 34 34 22 23 23 16 25 25 20 21 21 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 13 16 16 16 28 28 26 44 44 27 45 45 26 27 27 29 46 46 24 47 47 24 48 48 29 49 49 28 50 50 109.2551 108.1034 104.2246 121.7591 105.5479 106.555 123.2901 117.4724 117.4762 112.6194 118.926 117.9607 120.6525 115.3455 117.6418 112.7588 120.0967 118.2162 116.1263 116.0041 124.1908 119.8049 111.2548 111.2744 115.4146 107.5377 105.4219 105.4166 121.1973 120.4818 118.3209 123.3013 123.3448 113.3493 120.0057 119.9966 119.9976 120.703 119.526 119.771 120.2883 120.1143 119.5974 111.3324 111.9341 110.7919 107.1416 107.8872 107.5512 111.9402 111.3317 110.7875 107.1435 107.55 107.8855 111.1002 111.4977 111.4986 106.976 106.9686 108.5797 119.4364 122.9822 117.5813 122.7345 117.3506 119.9149 119.9989 121.5398 118.4613 120.0047 123.0556 116.9396 119.2562 119.2249 121.5189 120.0174 121.3375 118.645 119.2431 118.8578 121.8967 119.2367 118.8205 121.9402 120.0711 121.6875 118.2113 120.1113 119.9086 119.9785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 24 2 2 5 5 6 6 1 1 10 10 10 10 8 8 9 9 30 30 31 31 7 7 13 13 7 7 12 12 17 17 18 18 19 19 14 14 14 18 18 18 19 19 19 14 14 14 17 17 17 19 19 19 14 14 14 17 17 17 18 18 18 3 3 10 10 10 10 34 34 11 11 23 23 11 11 22 22 12 12 25 25 12 12 16 16 15 15 21 21 15 15 20 20 2 2 16 16 14 14 44 44 14 14 45 45 1 1 27 27 1 1 26 26 15 15 46 46 21 21 49 49 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 28 28 28 28 2 2 2 24 24 24 24 24 24 21 21 8 8 9 9 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 20 20 20 20 22 22 22 22 23 23 23 23 16 16 16 16 25 25 25 25 20 20 20 20 21 21 21 21 28 28 28 28 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 21 21 21 26 27 26 27 26 27 16 28 30 31 32 33 12 13 12 13 32 33 32 33 3 15 3 15 20 34 20 34 22 23 22 23 22 23 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 16 25 16 25 4 16 4 16 26 44 26 44 27 45 27 45 20 21 20 21 29 46 29 46 4 13 4 13 2 28 2 28 29 49 29 49 24 47 24 47 24 48 24 48 22 47 22 47 23 48 23 48 28 50 28 50 25 50 25 50 67.577 -66.9119 -179.999 90.0 -90.0177 -154.9344 25.0479 -24.191 155.7914 119.9461 -59.9956 141.9343 2.4611 -2.3488 -141.7042 -149.8804 29.9955 139.8645 -40.2597 -152.7434 -0.0455 -1.3468 151.3511 -0.0042 -179.9798 -179.8858 0.1385 -179.8699 0.9608 0.0015 -179.1678 59.9995 -119.9378 -59.8964 120.1662 -179.9526 0.1101 178.3954 -61.7125 58.3298 -59.5167 60.3754 -179.5823 52.5931 172.4853 -67.4725 61.7375 -178.3643 -58.3042 -60.3382 59.56 179.62 -172.4517 -52.5534 67.5066 179.9851 -60.7838 60.7627 -56.8247 62.4064 -176.0471 56.7738 176.0049 -62.4486 179.8808 -0.0827 -0.1434 179.8931 179.784 -0.1362 -0.9718 179.108 -179.9411 0.157 -0.0037 -179.9056 179.9469 -0.1878 0.0095 179.8748 0.009 -179.9934 179.9724 -0.03 179.9872 0.0786 0.0234 -179.8852 -179.7889 0.1282 0.2135 -179.8694 -179.9251 0.0151 0.0725 -179.9872 179.9499 -2.0837 0.0065 177.9729 -0.0023 -179.455 179.9026 0.4499 -0.0092 179.4181 -179.8826 -0.4552 179.9845 -0.5801 0.0026 179.438 -179.9787 0.6125 0.0032 -179.4056 -0.0019 -179.5493 179.9091 0.3617 -0.0131 179.534 -178.0494 1.4977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 300 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 50 50 50 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= 24310 NPrTT= 123927 LenC2= 18409 LenP2D= 55248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.86D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00235 0.00274 0.00317 0.00725 0.00918 0.01038 0.01278 0.01562 0.01644 0.01664 0.01741 0.01853 0.01900 0.01982 0.02038 0.02117 0.02146 0.02153 0.02159 0.02161 0.02162 0.02175 0.02179 0.02194 0.02216 0.02231 0.02266 0.02315 0.02594 0.02712 0.03587 0.03730 0.03876 0.04112 0.04787 0.05015 0.05071 0.05261 0.05357 0.05366 0.05471 0.05531 0.05545 0.05603 0.05884 0.09240 0.10435 0.11741 0.12401 0.12906 0.13458 0.14924 0.15081 0.15467 0.15553 0.15939 0.15996 0.15998 0.16000 0.16000 0.16001 0.16003 0.16004 0.16010 0.16011 0.16032 0.16058 0.16107 0.16156 0.16315 0.16485 0.16872 0.18128 0.19158 0.19618 0.22040 0.22188 0.22879 0.23319 0.23628 0.24151 0.24245 0.24652 0.24966 0.25006 0.25068 0.25122 0.26087 0.26292 0.26351 0.26788 0.26812 0.27489 0.28225 0.30610 0.32860 0.33187 0.33744 0.34006 0.34064 0.34079 0.34087 0.34098 0.34106 0.34114 0.34185 0.34201 0.34530 0.34972 0.35197 0.35223 0.35258 0.35267 0.35323 0.35408 0.35435 0.35513 0.35726 0.35763 0.35933 0.36102 0.36157 0.36946 0.40123 0.41654 0.42509 0.43356 0.44751 0.45395 0.45988 0.46400 0.46570 0.46922 0.48023 0.48460 0.50621 0.52484 0.57212 0.60608 0.68988 0.91434 0.93716 0.95343 RFO step: Lambda=-3.23748363D-07. 1 2 3 0.00150496 0.00000353 0.00000000 0.00000091 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 3.81115 3.06909 3.06288 3.53784 2.61187 2.40087 2.41606 2.79068 2.78497 2.60776 2.91318 2.06848 2.07479 2.07034 2.06697 2.84137 2.61685 2.92155 2.94662 2.94709 2.92887 2.82679 2.76019 2.07025 2.69220 2.68316 2.70448 2.67620 2.84947 2.71323 2.08999 2.08729 2.08869 2.08708 2.08980 2.08857 2.08813 2.08964 2.08956 2.69610 2.66289 2.06931 2.66988 2.06527 2.65369 2.65052 2.66515 2.06811 2.06864 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0.01225 3.14116 -3.12526 0.00364 -0.01784 3.13642 3.12458 -0.00434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000025 0.007441 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.687849e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 21 22 22 23 23 24 24 25 25 26 27 28 28 29 2 5 6 24 21 12 20 8 9 10 9 30 31 32 33 12 13 14 17 18 19 15 20 34 22 23 16 25 20 21 35 36 37 38 39 40 41 42 43 28 26 44 27 45 26 27 29 46 47 48 29 49 50 2.0168 1.6241 1.6208 1.8721 1.3821 1.2705 1.2785 1.4768 1.4737 1.38 1.5416 1.0946 1.0979 1.0956 1.0938 1.5036 1.3848 1.546 1.5593 1.5595 1.5499 1.4959 1.4606 1.0955 1.4246 1.4199 1.4311 1.4162 1.5079 1.4358 1.106 1.1045 1.1053 1.1044 1.1059 1.1052 1.105 1.1058 1.1057 1.4267 1.4091 1.095 1.4128 1.0929 1.4043 1.4026 1.4103 1.0944 1.0947 1.0944 1.4054 1.0945 1.0945 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 5 5 6 1 8 9 7 7 9 9 30 7 7 8 8 32 7 7 12 14 14 14 17 17 18 3 3 10 10 10 20 11 11 22 12 12 16 15 15 20 11 11 11 35 35 36 11 11 11 38 38 39 11 11 11 41 41 42 4 4 13 2 2 16 14 14 26 14 14 27 1 1 26 15 15 29 22 22 24 23 23 24 21 21 29 25 25 28 1 1 1 1 1 1 2 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 5 6 24 6 24 24 21 10 10 30 31 30 31 31 32 33 32 33 33 12 13 13 17 18 19 18 19 19 10 15 15 20 34 34 22 23 23 16 25 25 20 21 21 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 13 16 16 16 28 28 26 44 44 27 45 45 26 27 27 29 46 46 24 47 47 24 48 48 29 49 49 28 50 50 108.5398 107.0671 97.1967 118.8302 109.0263 113.8278 113.7786 130.2824 131.2669 116.2005 117.3399 119.5007 117.8852 115.4693 117.6886 115.8447 118.0298 119.6843 115.194 116.4764 123.336 120.0538 109.1615 109.0841 112.5334 109.3878 108.2696 108.3604 120.6952 122.0384 117.261 123.8909 120.6156 115.4926 119.4897 122.4798 118.029 121.8682 116.8236 121.3038 119.0263 117.5348 123.4155 109.9657 111.9513 110.9574 107.7575 108.2385 107.8346 111.8656 109.948 110.9087 107.873 107.8463 108.2722 109.4239 111.8433 111.9 107.5137 107.4586 108.5115 119.0376 123.1097 117.8497 123.185 116.4634 120.3366 122.0923 119.8928 118.012 121.519 120.2692 118.2118 118.8731 117.0664 124.0589 120.4767 117.9651 121.5578 116.8734 122.3254 120.7673 117.4153 121.7799 120.8044 120.9571 117.2985 121.7444 119.3838 120.3799 120.2321 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 2 2 5 5 6 6 1 1 10 10 10 10 8 8 9 9 30 30 31 31 7 7 13 13 7 7 12 12 17 17 18 18 19 19 14 14 14 18 18 18 19 19 19 14 14 14 17 17 17 19 19 19 14 14 14 17 17 17 18 18 18 3 3 10 10 10 10 34 34 11 11 23 23 11 11 22 22 12 12 25 25 12 12 16 16 15 15 21 21 15 15 20 20 2 2 16 16 14 14 44 44 14 14 45 45 1 1 27 27 1 1 26 26 15 15 46 46 21 21 49 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 28 28 28 2 2 2 24 24 24 24 24 24 21 21 8 8 9 9 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 20 20 20 20 22 22 22 22 23 23 23 23 16 16 16 16 25 25 25 25 20 20 20 20 21 21 21 21 28 28 28 28 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 21 21 21 26 27 26 27 26 27 16 28 30 31 32 33 12 13 12 13 32 33 32 33 3 15 3 15 20 34 20 34 22 23 22 23 22 23 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 16 25 16 25 4 16 4 16 26 44 26 44 27 45 27 45 20 21 20 21 29 46 29 46 4 13 4 13 2 28 2 28 29 49 29 49 24 47 24 47 24 48 24 48 22 47 22 47 23 48 23 48 28 50 28 50 25 50 25 88.1936 -41.2265 -158.9188 62.7168 -117.7137 175.2086 -5.2219 -49.5643 130.0052 87.4455 -93.9631 127.4407 -15.1155 13.6736 -128.3577 139.9233 -44.289 52.6799 -131.5324 -148.7043 0.4518 0.4302 149.5863 -5.5364 175.2911 178.5292 -0.6433 -175.4932 4.1285 0.1504 179.772 58.9442 -121.5203 -60.5337 119.0018 179.1745 -1.29 -179.3256 -59.5716 60.9572 -60.0358 59.7182 -179.753 57.858 177.612 -61.8593 59.2727 179.1044 -61.1789 -60.0649 59.7669 179.4836 -177.9018 -58.07 61.6466 -179.4638 -60.4431 61.5486 -58.7203 60.3004 -177.7078 59.828 178.8487 -59.1596 -177.1655 2.0809 1.9951 -178.7585 178.5216 -0.8708 -1.1176 179.49 179.9828 0.6093 0.4268 -178.9468 -179.7649 0.2292 -0.2229 179.7711 -2.7467 178.9506 178.0404 -0.2623 -179.3164 0.4529 -0.0654 179.7038 -177.2278 2.138 0.969 -179.6652 178.4775 -0.0614 0.2556 -178.2833 -177.9088 2.0483 0.7253 -179.3176 0.2093 -177.6868 179.5942 1.6981 -0.6015 179.641 179.4043 -0.3532 178.4142 -3.6549 -1.1231 176.8078 -178.2261 1.5339 1.3189 -178.9211 0.7231 179.979 -179.0377 0.2182 -1.0525 179.6904 178.9923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 390.30409999999966 AuxInfo=1/0/N:17,18,19,29,25,28,22,23,26,27,8,9,13,14,24,15,10,20,21,16,12,11,7,4,3,5,6,2,1/E:(1,2,3)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:50SOO1O1O1O1NCCC3CC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s7;s7s8;s7;;s3s10;s10;s11;s12;s15;s11;s11;s11;s4s13s16;s2s16;s14;s14;s1;s15;s22s24;s23s24;s21;s25s28;s8;s8;s9;s9;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637932 0.000000 7.198961 6.003135 0.000000 3.662545 2.603575 5.342314 0.000000 1.450152 2.520387 7.755366 4.947298 0.000000 1.451108 2.503128 7.045887 3.600741 2.534537 0.000000 7.704136 6.498010 2.731591 4.726014 8.672852 7.337790 0.000000 8.403615 7.158272 4.091936 5.033101 9.490906 8.066560 1.461320 0.000000 8.209799 7.173567 4.015692 5.091597 9.311747 7.635778 1.461300 1.492010 0.000000 6.376746 5.145892 2.371869 3.562978 7.321905 6.096895 1.365462 2.416809 2.416840 0.000000 6.027018 6.623202 12.319455 7.208206 6.565638 6.588997 11.894031 11.926851 12.060917 10.765086 0.000000 6.155097 4.921344 1.226732 4.115636 6.841594 6.009272 2.423984 3.706890 3.659497 1.491694 11.124386 0.000000 5.537646 4.340451 3.561883 2.336491 6.646508 5.260641 2.389845 2.866222 2.917398 1.338777 9.516759 2.450047 0.000000 4.535725 5.187380 10.966522 5.970735 5.118538 5.141024 10.694509 10.851101 10.925759 9.513078 1.491293 9.784251 8.304945 0.000000 4.909765 3.686000 2.350511 3.614130 5.455077 4.954521 3.765430 4.916115 4.878769 2.549010 10.156177 1.477069 2.861227 8.764618 0.000000 3.739749 2.425149 3.605262 2.372863 4.506249 3.860576 4.261783 5.152719 5.147554 2.899265 8.776012 2.496415 2.521979 7.392643 1.395044 0.000000 6.750389 7.587204 13.243011 8.088595 7.289453 7.060057 12.739251 12.782330 12.773211 11.639846 1.560278 12.042712 10.374623 2.519018 11.099644 9.717304 0.000000 6.752460 7.042964 12.364411 7.134468 7.493597 7.262020 11.651206 11.496157 11.749989 10.625122 1.560248 11.153200 9.335193 2.519287 10.336253 8.954695 2.517138 0.000000 6.845878 7.412506 13.228250 8.311768 7.112915 7.622282 12.991720 13.054670 13.276621 11.820316 1.564823 12.064539 10.619670 2.583724 11.007634 9.664927 2.486298 2.486187 0.000000 4.108634 2.866989 4.118349 1.224953 5.214568 4.011644 3.754362 4.317144 4.351568 2.478690 8.340419 2.891624 1.476713 7.053735 2.486830 1.472004 9.238570 8.313848 9.380443 0.000000 2.644376 1.363308 4.770992 2.836479 3.191826 3.165062 5.661442 6.517967 6.512408 4.298534 7.981902 3.779560 3.806030 6.550437 2.421682 1.399665 8.943524 8.354099 8.747448 2.482145 0.000000 4.024045 4.686864 10.185110 5.058582 4.933144 4.290497 9.731650 9.877183 9.839156 8.599517 2.500014 8.983515 7.357194 1.394854 8.072405 6.687052 3.066621 3.066105 3.879837 6.187940 6.014075 0.000000 4.023693 4.686675 10.644639 6.036156 4.268163 4.953295 10.708977 11.000149 11.113697 9.448921 2.499897 9.514884 8.342548 1.394852 8.356194 7.045801 3.593494 3.595426 2.867579 6.976604 6.013834 2.415927 0.000000 1.767122 2.688493 8.578651 4.145121 2.568937 2.586455 8.711584 9.169661 9.096757 7.428489 4.259896 7.451610 6.379148 2.768604 6.304601 4.993446 5.039304 5.040914 5.129919 4.979301 4.011466 2.397731 2.397619 0.000000 5.217821 4.154866 2.794091 4.788154 5.391563 5.413395 4.909488 6.144286 6.087301 3.830605 10.770142 2.486192 4.261160 9.341349 1.400287 2.418031 11.729108 11.096507 11.491273 3.769262 2.792589 8.779984 8.748407 6.761761 0.000000 2.725917 3.475705 8.958352 4.039110 3.806626 2.914126 8.680277 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12.155376 10.547729 2.867534 11.114419 9.705925 3.505551 2.776042 1.105748 9.347032 8.884715 4.223029 2.866455 5.171558 11.714075 5.235310 4.196945 9.647065 11.047537 13.879909 12.957919 14.288683 15.142703 10.473069 3.756568 4.388819 3.817436 3.811541 3.085475 2.581177 1.782367 1.794957 0.000000 4.983624 5.232320 9.807515 4.307890 6.226338 5.404218 8.759600 9.032446 10.020729 7.818224 2.760079 8.538060 6.443438 2.187165 7.906824 6.513231 2.913407 2.929664 4.275008 5.586136 6.341353 1.095029 3.436329 3.386717 8.933168 2.152712 3.923317 7.601102 8.803145 9.344370 8.555053 10.231928 10.920152 6.097360 3.813802 2.287598 3.458783 2.305621 3.823768 3.485738 4.909412 4.711018 4.722717 0.000000 4.960024 5.934914 11.841353 6.929994 5.014599 6.096081 11.660691 12.165122 12.810290 10.447816 2.824047 10.646511 9.242893 2.185132 9.545176 8.174246 3.948271 3.919344 2.513043 7.972115 7.281858 3.437603 1.092892 3.392324 10.070242 3.933923 2.156480 7.978999 9.368240 12.742826 11.623261 12.733448 13.771385 9.303706 4.697756 4.620858 3.831004 4.591550 4.675036 3.778793 3.595282 2.298458 2.282375 4.353348 0.000000 6.419052 5.304915 2.432173 5.852911 6.853926 6.098323 4.982661 6.318863 5.408403 4.125244 11.986706 2.630320 4.878685 10.539289 2.157975 3.455184 12.601805 12.125314 12.988796 4.690730 3.925285 9.567151 10.283337 7.981400 1.094398 8.229859 9.058706 3.434579 2.191422 7.162765 6.648760 5.145404 5.751196 5.961881 13.643755 12.114634 12.687867 11.597256 13.201382 11.865547 13.989413 13.114342 12.808452 9.957662 11.154927 0.000000 2.953226 3.098203 7.468775 2.062592 4.484492 3.149806 6.758213 7.219232 7.977665 5.655400 4.764785 6.204588 4.343286 3.480469 5.499290 4.103769 5.108947 5.104043 6.045347 3.279671 4.016664 2.198563 3.935032 2.177853 6.524416 1.094678 3.461039 5.350300 6.467323 7.740270 6.767671 8.069564 8.912514 4.289243 6.140290 4.573788 5.289166 4.563326 6.134496 5.284965 6.920929 6.248142 6.255925 2.509284 5.027602 7.542169 0.000000 2.907498 4.177948 9.990550 5.803376 2.544292 4.220275 10.240089 10.882434 11.280916 8.942910 4.794724 8.884621 7.920085 3.470394 7.670947 6.421453 5.752262 5.725864 4.951770 6.563084 5.381794 3.922604 2.196010 2.176497 8.013349 3.461733 1.094396 5.878738 7.221581 11.613571 10.372780 11.067317 12.238199 8.228453 6.716092 6.076158 5.527673 6.045096 6.694454 5.481442 6.053877 4.695076 4.691056 5.017344 2.506078 9.066752 4.349960 0.000000 3.642453 2.558644 6.138994 5.073553 3.451190 4.475136 7.622385 8.817898 8.550585 6.282609 8.952742 5.406374 5.988729 7.498036 3.912115 3.454715 9.924710 9.185007 9.611138 4.749574 2.160067 6.987889 6.871632 5.009900 3.436631 5.775128 5.622357 1.094535 2.189049 9.644223 8.779792 8.335236 9.219363 6.900617 10.944004 9.767402 10.004728 8.984797 10.274125 8.706832 10.657607 9.717255 9.206803 7.717903 7.526761 4.362761 5.640706 5.381772 0.000000 5.655032 4.560207 4.872951 6.293765 5.559332 5.910035 7.108704 8.428968 7.736909 5.980101 11.303861 4.659657 6.258236 9.833391 3.446699 3.969562 12.165443 11.488221 12.062662 5.475987 3.455896 9.147876 9.298251 7.243629 2.179036 7.846739 8.016620 2.173039 1.094474 9.290414 8.594421 7.437912 8.196377 7.330707 13.204308 11.885836 12.233588 11.163939 12.579283 11.052372 13.103936 12.160945 11.703628 9.756196 10.003252 2.536638 7.461640 7.786937 2.532420 0.000000 0.2893416 0.0713307 0.0613644 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= 313 313 313 313 313 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 123927 LenC2= 18412 LenP2D= 54973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.99D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 315 315 315 315 315 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1676.97820290601 -1677.22865135180 -0.250448445783 -1677.40731695029 -0.178665598495 -1676.54574578209 0.861571168204 -1677.73393189798 -1.188186115894 -1677.78551218683 -0.051580288850 -1677.80859830737 -0.023086120539 -1677.81047181703 -0.001873509662 -1677.81067979387 -0.000207976838 -1677.81078542907 -0.000105635198 -1677.81079681228 -0.000011383210 -1677.81093684436 -0.000140032083 -1677.81096524933 -0.000028404961 -1677.81095370358 0.000011545741 -1677.81096657199 -0.000012868401 -1677.81096702566 -0.000000453673 -1677.81096703902 -0.000000013357 -1677.81096703941 -0.000000000396 -1677.81096703943 -0.000000000023 -1677.81096703950 -0.000000000069 -1677.81096704 20 1.673959970241e+03 -9.648834737230e+03 3.438207581291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50562296e+00 -1.27638970e+00 8.71026669e-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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.065411311 -0.064799494 0.040640578 -0.022339053 -0.043143151 0.071099015 -0.054590967 0.018250651 0.002791690 0.060592074 -0.031638835 -0.004796039 0.023213043 0.177797307 0.020231040 -0.061211467 -0.056698920 -0.153078296 -0.041346782 0.013306908 0.008754029 -0.009496841 -0.022001215 0.011389334 -0.011533256 -0.016261225 -0.018630813 0.013283499 0.029850097 0.002769726 0.042634149 -0.021936720 0.011987434 0.030879878 -0.009917014 -0.002300489 0.033477872 0.003033537 -0.000139716 0.014343843 -0.000497140 0.007807458 -0.003960311 0.006239652 0.002531346 0.013793256 -0.012737668 -0.002433976 -0.005730805 0.002167637 -0.002463536 -0.005983919 0.001774102 -0.001960638 -0.009470805 0.002290687 -0.004006697 -0.049849576 0.008086653 0.001876394 -0.015546980 0.020476468 -0.001397145 -0.008404308 -0.001830758 -0.007865261 -0.006040093 0.011709249 0.001356159 0.011776754 -0.014112360 0.015065743 -0.009279885 0.008602339 0.000341481 -0.004202287 -0.017775173 -0.008647536 0.003096398 0.011254403 0.011736348 0.001026635 0.017592162 0.005549618 -0.004124853 0.004169375 0.000777141 -0.005196551 -0.005746680 0.005681515 0.010476852 -0.004642319 0.003333662 0.009608115 -0.002937530 -0.006348283 -0.005935249 -0.004605828 -0.007592395 0.001896719 -0.007577003 -0.000585049 0.004078885 -0.002342417 0.003664843 -0.004032139 -0.003483665 -0.004301580 0.001254345 0.005377495 -0.002878353 -0.004121813 -0.003565494 -0.004130730 0.005946775 -0.000503733 0.000303070 -0.003326148 0.000891268 0.005140475 0.002291497 -0.004937550 -0.001482817 0.001357388 0.006302526 -0.002008286 -0.002910772 0.001911104 0.005744970 0.002549907 -0.004704686 -0.001170091 0.006051881 -0.001441422 0.002410324 -0.006708104 -0.003799808 -0.000321666 -0.006609218 0.000781036 -0.003343462 -0.004361654 0.006108779 -0.000228543 0.007667420 0.000169978 -0.001384128 -0.000394660 0.005494398 0.000512131 0.177797307 0.026467769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1677.94610046704 -1677.94613219345 -0.000031726411 -1677.94610538113 0.000026812324 -1677.94613200779 -0.000026626656 -1677.94613362328 -0.000001615490 -1677.94613369343 -0.000000070153 -1677.94613372595 -0.000000032524 -1677.94613372739 -0.000000001438 -1677.94613372750 -0.000000000108 -1677.94613372747 0.000000000034 -1677.94613373 10 1.670738310400e+03 -9.538703507520e+03 3.386211813784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.97035 0.87979 1.07100 1.31802 0.98057 0.22391 0.43653 0.37183 1.13288 0.85886 0.98503 1.01090 1.19765 0.86346 1.19180 0.47520 0.30694 0.47767 1.13290 0.85885 0.98609 1.01512 1.09685 1.15119 0.99939 0.42228 0.44745 0.37301 1.15932 0.83085 0.83668 0.76319 0.98524 0.97476 1.07885 0.11309 0.10173 0.28601 1.17430 0.81433 0.75154 0.61207 0.90694 0.86539 0.86879 0.15192 0.11982 0.15943 1.17433 0.81431 0.75636 0.60069 0.86080 0.89903 0.87116 0.10117 0.14172 0.16050 1.17442 0.81391 0.76960 0.35966 0.91669 0.86231 0.79019 -0.15288 -0.09697 0.20636 1.17439 0.81396 0.72541 0.51618 0.84899 0.85829 0.85614 0.04756 0.01603 0.01191 1.17457 0.81362 0.78682 0.40601 0.86638 0.91893 0.69936 0.07803 0.23483 0.18655 1.17432 0.81397 0.74574 0.58828 0.90311 0.93024 0.80211 0.14348 0.20648 0.25674 1.17448 0.81386 0.75948 0.43189 0.91060 0.90335 0.73976 -0.15472 -0.26756 0.17225 1.17433 0.81374 0.74996 0.50005 0.90796 0.91139 0.79330 -0.33239 -0.08373 0.22274 1.17437 0.81368 0.75202 0.51825 0.91276 0.90307 0.77601 -0.21451 0.01740 0.20116 1.17428 0.81427 0.72558 0.70209 0.92194 0.87733 0.89798 0.21279 0.17555 0.19259 1.17428 0.81427 0.72566 0.70190 0.92373 0.91412 0.85941 0.21116 0.23258 0.13522 1.17426 0.81424 0.72329 0.71777 0.88018 0.90543 0.91936 0.18699 0.19787 0.22537 1.17454 0.81377 0.78551 0.34537 0.87002 0.90991 0.71687 0.05762 0.05930 0.17232 1.17444 0.81384 0.76949 0.35205 0.79302 0.93708 0.80160 -0.02720 0.00347 0.17894 1.17437 0.81398 0.75157 0.55976 0.90933 0.93141 0.77546 0.01430 0.22482 0.24587 1.17437 0.81399 0.74980 0.58368 0.93140 0.91122 0.77498 0.14221 0.08047 0.23587 1.17445 0.81386 0.75315 0.60463 0.80024 0.90891 0.86405 -0.04209 -0.03396 0.22559 1.17439 0.81397 0.75677 0.57873 0.97068 0.90493 0.73009 0.19289 0.07241 0.20218 1.17439 0.81388 0.75699 0.58113 0.98104 0.89265 0.74022 0.14708 -0.01550 0.17441 1.17438 0.81399 0.75311 0.56445 0.89689 0.95419 0.76331 -0.04746 0.19337 0.21931 1.17444 0.81398 0.76127 0.56033 0.94127 0.91868 0.73734 0.08429 0.12107 0.22026 1.17441 0.81411 0.75683 0.53045 0.91806 0.93893 0.75258 -0.04105 0.13201 0.23023 0.51275 0.23780 0.51039 0.24032 0.51129 0.23425 0.51309 0.23450 0.50800 0.22910 0.51051 0.27718 0.51295 0.26899 0.51031 0.26421 0.51288 0.26778 0.51055 0.27741 0.51029 0.26393 0.51092 0.26756 0.51121 0.27042 0.51133 0.27077 0.51576 0.24127 0.51661 0.22172 0.50954 0.19860 0.49738 0.16350 0.50684 0.20417 0.50903 0.22265 0.51410 0.24213 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 S O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.942072 -0.363211 -0.187246 -0.243649 -0.500369 -0.483109 -0.129724 -0.424530 -0.380065 0.356713 0.131139 -0.165090 -0.564460 0.516621 0.342655 0.145796 -0.694405 -0.692334 -0.744768 0.094757 0.203256 -0.400872 -0.397991 -0.068834 -0.397036 -0.246290 -0.285550 -0.332931 -0.206548 0.249450 0.249292 0.254457 0.252407 0.262899 0.212310 0.218060 0.225485 0.219341 0.212040 0.225784 0.221517 0.218364 0.217903 0.242971 0.261663 0.291860 0.339119 0.288988 0.268320 0.243776 0.00000 4.72776787e-01 -1.51517686e+00 2.05260281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2017 -3.8512 0.5217 4.0679 -134.9670 -160.1381 -183.3250 4.5741 9.7296 11.6671 24.5097 -0.6614 -23.8483 4.5741 9.7296 11.6671 48.2320 -50.0847 -4.4422 -127.7956 -86.6105 -38.6175 -57.9253 -13.5188 12.6588 -43.6646 -17025.1065 -3703.8229 -1009.7972 316.8929 105.1564 45.9490 78.1999 -247.4075 -75.3691 -3159.7651 -3193.5806 -841.7966 82.0287 -37.6756 13.5159 0 -1677.9461337 6.746E-9 4.152E-5 18.2223659,-0.49174,-17.7306259,3.4007244,7.2337526,8.674208 C01 [X(C22H21N1O5S1)] 0.4727768 -1.5151769 0.2052603 @ 0.000009539 0.000167272 -0.000013565 0.000100711 -0.000145484 0.000032327 0.000022829 -0.000008387 0.000013723 -0.000045987 0.000019974 -0.000014664 -0.000028736 -0.000080684 -0.000040860 -0.000026975 -0.000004469 -0.000012770 0.000037009 0.000009107 0.000056552 0.000096807 0.000072123 0.000029552 -0.000028265 0.000009338 0.000048505 0.000022243 -0.000134265 -0.000106914 -0.000020874 0.000012938 0.000001035 -0.000063332 0.000082484 0.000019553 -0.000184427 -0.000117807 -0.000043182 0.000029861 -0.000030275 0.000010370 0.000007467 0.000056332 0.000010162 0.000001571 0.000033236 0.000039361 0.000008445 -0.000018223 -0.000003733 0.000015672 -0.000010102 -0.000010738 0.000038034 0.000024335 0.000000335 0.000123250 0.000023434 0.000041550 -0.000081709 0.000026579 -0.000024883 0.000015680 -0.000005980 0.000014075 0.000036966 -0.000016986 -0.000003273 0.000087711 0.000014890 0.000039713 -0.000030937 -0.000037659 -0.000015796 -0.000041188 0.000009578 -0.000023126 -0.000054183 0.000007916 0.000007980 0.000011000 -0.000005726 -0.000010848 0.000001616 0.000028918 0.000006732 -0.000025737 -0.000022025 0.000008025 0.000029501 -0.000004105 -0.000025314 -0.000018100 0.000021370 -0.000015061 -0.000018741 0.000012293 -0.000011159 0.000049268 -0.000003290 0.000007564 0.000003060 0.000000902 0.000000938 -0.000020249 -0.000003065 -0.000006406 -0.000007986 0.000004724 -0.000019148 -0.000011881 -0.000015544 0.000016038 0.000010261 -0.000005825 -0.000005426 -0.000007063 0.000007690 0.000003943 -0.000013062 -0.000020944 -0.000001835 0.000011140 0.000002086 -0.000010924 -0.000023636 0.000012030 -0.000002763 -0.000004669 -0.000010153 -0.000013458 0.000002771 0.000005930 0.000004924 -0.000003048 0.000009487 0.000006477 -0.000012121 -0.000013692 0.000009753 0.000007596 0.000007503 -0.000011618 -0.000009720 0.000022742 0.000020262 0.000002620 0.000009478 -0.000001987 390.30409999999966 AuxInfo=1/0/N:17,18,19,29,25,28,22,23,26,27,8,9,13,14,24,15,10,20,21,16,12,11,7,4,3,5,6,2,1/E:(1,2,3)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:50SOO1O1O1O1NCCC3CC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s7;s7s8;s7;;s3s10;s10;s11;s12;s15;s11;s11;s11;s4s13s16;s2s16;s14;s14;s1;s15;s22s24;s23s24;s21;s25s28;s8;s8;s9;s9;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000131582 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H21NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 390.30409999999966 0 1 AuxInfo=1/0/N:17,18,19,29,25,28,22,23,26,27,8,9,13,14,24,15,10,20,21,16,12,11,7,4,3,5,6,2,1/E:(1,2,3)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:50SOO1O1O1O1NCCC3CC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s7;s7s8;s7;;s3s10;s10;s11;s12;s15;s11;s11;s11;s4s13s16;s2s16;s14;s14;s1;s15;s22s24;s23s24;s21;s25s28;s8;s8;s9;s9;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25519.inp" -scrdir="/scratch/" chk=000131582-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 000131582 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000301 0.000064 0.074630 0.024400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.595600e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2803.8072611525 340 792 340 108 108 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.30409999999966 AuxInfo=1/0/N:17,18,19,29,25,28,22,23,26,27,8,9,13,14,24,15,10,20,21,16,12,11,7,4,3,5,6,2,1/E:(1,2,3)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:50SOO1O1O1O1NCCC3CC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s7;s7s8;s7;;s3s10;s10;s11;s12;s15;s11;s11;s11;s4s13s16;s2s16;s14;s14;s1;s15;s22s24;s23s24;s21;s25s28;s8;s8;s9;s9;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.016776 0.000000 7.130398 6.146650 0.000000 3.486969 2.818291 5.500371 0.000000 1.624092 2.964454 7.992633 5.050144 0.000000 1.620808 2.934814 6.385572 3.205090 2.793458 0.000000 7.450839 6.650976 2.773311 4.794474 8.722935 6.481693 0.000000 8.159351 7.625402 4.060176 5.447635 9.502407 7.012693 1.476765 0.000000 8.432487 7.803179 3.015730 6.074806 9.606708 7.306741 1.473741 1.541590 0.000000 6.140260 5.285581 2.413544 3.644395 7.390947 5.276740 1.379966 2.592365 2.599800 0.000000 6.218508 6.804682 12.190928 6.758348 6.914462 7.019855 11.406951 11.721503 12.648153 10.376893 0.000000 6.033220 5.032735 1.270485 4.230597 7.030034 5.322200 2.452586 3.798912 3.219514 1.503586 10.926759 0.000000 5.246320 4.476589 3.653206 2.362396 6.659203 4.452147 2.433562 3.213337 3.735744 1.384777 9.029764 2.502778 0.000000 4.672827 5.346640 10.831294 5.502561 5.410976 5.525885 10.231851 10.629057 11.447571 9.128504 1.546017 9.578564 7.818858 0.000000 4.887405 3.745396 2.422423 3.715360 5.747844 4.467352 3.798721 5.088474 4.673595 2.561024 10.085383 1.495872 2.885292 8.676081 0.000000 3.679643 2.478738 3.716202 2.452442 4.755302 3.427045 4.319976 5.441257 5.412462 2.943009 8.654544 2.558588 2.542616 7.248048 1.431147 0.000000 6.869373 7.624777 12.543993 7.078479 7.715810 7.352802 11.469796 11.587126 12.641219 10.560868 1.559285 11.280304 9.188293 2.530627 10.601280 9.191465 0.000000 6.886339 7.033037 12.295342 6.887773 7.680788 7.760929 11.449980 11.828557 12.779367 10.458264 1.559532 11.033564 9.116087 2.529611 10.222531 8.810916 2.545193 0.000000 6.981781 7.712031 13.387858 8.059709 7.360859 7.923321 12.778307 13.132055 14.000171 11.693260 1.549892 12.137933 10.373547 2.574657 11.192704 9.767582 2.519675 2.521319 0.000000 3.919416 3.024409 4.223733 1.278523 5.332894 3.418882 3.785997 4.652309 5.038101 2.511324 8.000897 2.953600 1.460629 6.698326 2.532990 1.507877 8.341314 8.126216 9.262234 0.000000 2.868019 1.382140 4.873202 2.999730 3.660454 3.217701 5.754106 6.864563 6.818049 4.378212 8.121701 3.845822 3.883989 6.664702 2.451425 1.435782 8.856396 8.319301 9.074086 2.592240 0.000000 4.130602 4.592065 9.646162 4.209875 5.245275 4.745823 8.881605 9.252606 10.114777 7.824795 2.566761 8.380904 6.487194 1.424649 7.597083 6.173212 3.071734 3.084499 3.900023 5.450487 5.803777 0.000000 4.119560 5.049630 10.852758 5.852893 4.463914 5.200426 10.589379 11.085609 11.750558 9.391054 2.600725 9.641447 8.168848 1.419865 8.589554 7.198063 3.660982 3.641684 2.911991 6.918516 6.394440 2.438596 0.000000 1.872143 2.918615 8.482017 3.741813 2.850445 2.929787 8.346968 8.924523 9.465349 7.104651 4.346763 7.284941 5.959295 2.801170 6.245391 4.870869 5.063662 5.064599 5.166478 4.662772 4.161960 2.397204 2.405874 0.000000 5.378948 4.210569 2.815422 4.926836 5.870136 5.167555 4.931112 6.260577 5.591900 3.838500 10.909693 2.480942 4.300039 9.459279 1.416184 2.481910 11.553831 11.060428 11.898888 3.846213 2.831415 8.510752 9.197058 6.907975 0.000000 2.831226 3.334087 8.376240 3.090346 4.137258 3.408445 7.818451 8.286935 9.016506 6.679781 3.880681 7.123118 5.397762 2.479604 6.283875 4.863699 4.387661 4.396296 5.053414 4.251359 4.489013 1.409139 2.841161 1.404273 7.174800 0.000000 2.803898 3.939815 9.756758 5.127734 3.055881 4.019611 9.738798 10.319711 10.842852 8.481989 3.901953 8.586790 7.356333 2.471755 7.464412 6.123550 4.825576 4.808049 4.322886 6.038047 5.233161 2.828443 1.412839 1.402595 7.982385 2.478994 0.000000 3.657644 2.388159 5.062992 4.421488 3.863278 4.142016 6.547939 7.765243 7.465137 5.221241 9.146441 4.312088 5.023161 7.677302 2.818240 2.483192 9.996574 9.351679 9.954033 3.888380 1.426714 6.976400 7.210885 5.121393 2.430923 5.687400 5.968709 0.000000 4.873932 3.689513 4.225481 5.215623 5.047907 5.039410 6.212419 7.514642 6.948368 5.013917 10.491030 3.792189 5.196226 9.021198 2.453699 2.875088 11.284925 10.670334 11.338410 4.381634 2.464474 8.244881 8.588888 6.434720 1.410337 6.926524 7.331357 1.405432 0.000000 8.967577 8.349617 4.867632 6.015501 10.371390 7.882262 2.192337 1.094592 2.288341 3.386055 12.080082 4.639174 3.874043 11.084949 5.929854 6.230152 11.888607 12.086276 13.538210 5.332843 7.651861 9.679428 11.653907 9.584297 7.115449 8.824419 10.982602 8.596432 8.370350 0.000000 7.707760 7.436178 4.561625 5.179008 9.065356 6.439961 2.208075 1.097932 2.272703 2.886612 11.196366 4.138050 3.179019 10.106810 5.255757 5.421637 10.973045 11.423939 12.585930 4.520047 6.788149 8.754266 10.555054 8.430948 6.480879 7.801652 9.805611 7.768624 7.645452 1.853966 0.000000 8.190937 7.745110 2.919306 6.240854 9.254831 6.971280 2.207421 2.272477 1.095578 2.903617 12.773289 3.223260 4.025439 11.507302 4.576037 5.380913 12.771897 13.025319 14.065841 5.170357 6.717288 10.227353 11.699797 9.369933 5.372936 9.057019 10.712714 7.269500 6.700823 3.186485 2.569953 0.000000 9.382579 8.618470 3.329590 6.957553 10.528520 8.320127 2.184883 2.289746 1.093791 3.390577 13.572571 3.815731 4.597726 12.389310 5.311204 6.181350 13.589482 13.628661 14.940090 5.893622 7.574646 11.044976 12.708949 10.424637 6.088817 9.962355 11.803851 8.125351 7.485857 2.622283 3.190370 1.848485 0.000000 5.723330 5.121049 4.564007 2.556049 7.239301 4.877187 2.710259 3.023567 3.972285 2.159396 8.785429 3.507641 1.095527 7.694609 3.979578 3.513319 8.784732 8.846835 10.200144 2.170487 4.752552 6.304926 8.213441 6.154319 5.394868 5.379153 7.552345 5.988220 6.259158 3.481428 2.851433 4.385600 4.834566 0.000000 7.958350 8.654799 13.552573 8.068865 8.772255 8.457198 12.393431 12.471269 13.576256 11.526259 2.198240 12.286775 10.145929 3.496302 11.631947 10.222555 1.105975 2.782508 2.736557 9.340782 9.895472 4.093987 4.577508 6.135966 12.596147 5.448634 5.827550 11.032794 12.327137 12.712216 11.866910 13.745828 14.506789 9.691386 0.000000 6.713634 7.344642 11.877562 6.421575 7.760225 7.032277 10.631525 10.686803 11.802590 9.796966 2.222397 10.617439 8.416260 2.795598 10.051909 8.668604 1.104545 2.809500 3.502942 7.687376 8.491529 2.784917 4.096221 4.989544 11.094323 4.054588 5.060756 9.721593 10.949993 10.933979 10.084218 11.985197 12.733454 7.927500 1.785596 0.000000 6.736478 7.767089 12.647346 7.288874 7.488720 7.116398 11.623597 11.689396 12.715310 10.706301 2.210408 11.400352 9.358225 2.792188 10.716795 9.324634 1.105288 3.518335 2.784693 8.512084 8.977148 3.402199 3.619674 5.018236 11.647567 4.526346 4.695435 10.088733 11.368161 12.056330 10.995558 12.758627 13.705636 8.977757 1.791652 1.785916 0.000000 6.725822 6.702752 11.601782 6.199555 7.718517 7.465355 10.605757 10.952785 11.951203 9.678677 2.221456 10.342048 8.330848 2.790545 9.633937 8.246075 2.811032 1.104436 3.503550 7.441462 7.906267 2.794829 4.073913 4.984999 10.557894 4.059075 5.038243 9.030188 10.289679 11.152338 10.584507 12.259047 12.772897 7.994854 3.150491 2.623659 3.832548 0.000000 7.972829 8.134745 13.319734 7.899213 8.741772 8.815526 12.372539 12.694434 13.703272 11.429624 2.198154 12.057614 10.077970 3.495328 11.284533 9.878536 2.780030 1.105875 2.740021 9.146284 9.414312 4.102173 4.562863 6.136483 12.141622 5.454447 5.813584 10.448321 11.763379 12.895334 12.284671 13.980705 14.541212 9.745431 2.558705 3.143479 3.797797 1.786738 0.000000 6.769297 6.741024 12.224151 6.971554 7.428807 7.830539 11.594581 12.103252 12.955563 10.536040 2.209959 10.981161 9.240399 2.791968 10.067513 8.673259 3.517835 1.105224 2.784143 8.150364 8.047754 3.425109 3.586663 5.022650 10.795374 4.544217 4.665971 8.964410 10.299347 12.394804 11.764253 13.196963 13.777171 9.086739 3.798251 3.832614 4.382906 1.785909 1.791898 0.000000 8.050599 8.723009 14.318643 8.922021 8.464347 8.948319 13.588920 13.891875 14.825596 12.549839 2.182258 13.059844 11.207897 3.521428 12.158120 10.728480 2.732357 2.743665 1.104993 10.152236 10.080419 4.730790 4.009717 6.215529 12.901374 5.983792 5.422167 10.987542 12.368114 14.238260 13.346393 14.933407 15.754108 10.965283 2.482600 3.747533 3.110096 3.757210 2.497210 3.123236 0.000000 6.885774 7.886419 13.536837 8.297112 7.143998 7.749872 12.976708 13.286620 14.128963 11.881656 2.213660 12.301591 10.581438 2.858056 11.348445 9.938494 2.782654 3.506740 1.105792 9.468245 9.229230 4.207933 2.867044 5.155656 12.030803 5.218547 4.193683 10.077525 11.454871 13.751059 12.670922 14.114925 15.107553 10.427210 3.094650 3.817724 2.590473 4.388517 3.764343 3.812311 1.783032 0.000000 6.913967 7.503665 13.387886 8.193955 7.135425 8.040433 12.974456 13.444847 14.226798 11.828519 2.214338 12.155377 10.547730 2.867534 11.114420 9.705925 3.505551 2.776042 1.105748 9.347032 8.884715 4.223030 2.866456 5.171559 11.714075 5.235311 4.196945 9.647065 11.047537 13.879909 12.957919 14.288683 15.142703 10.473069 3.756568 4.388820 3.817437 3.811541 3.085475 2.581177 1.782367 1.794957 0.000000 4.983625 5.232320 9.807515 4.307890 6.226338 5.404219 8.759600 9.032447 10.020729 7.818225 2.760079 8.538060 6.443438 2.187165 7.906824 6.513232 2.913407 2.929664 4.275008 5.586137 6.341353 1.095030 3.436329 3.386718 8.933168 2.152712 3.923317 7.601102 8.803145 9.344370 8.555053 10.231928 10.920152 6.097360 3.813801 2.287598 3.458783 2.305622 3.823768 3.485738 4.909412 4.711018 4.722717 0.000000 4.960023 5.934913 11.841353 6.929994 5.014598 6.096081 11.660691 12.165122 12.810289 10.447816 2.824047 10.646511 9.242892 2.185131 9.545176 8.174246 3.948271 3.919344 2.513044 7.972115 7.281857 3.437602 1.092892 3.392324 10.070241 3.933923 2.156479 7.978998 9.368239 12.742826 11.623260 12.733448 13.771384 9.303705 4.697757 4.620858 3.831005 4.591551 4.675037 3.778793 3.595282 2.298458 2.282376 4.353348 0.000000 6.419053 5.304915 2.432173 5.852911 6.853926 6.098323 4.982661 6.318863 5.408403 4.125243 11.986705 2.630319 4.878685 10.539289 2.157975 3.455184 12.601805 12.125313 12.988796 4.690730 3.925285 9.567150 10.283337 7.981400 1.094398 8.229858 9.058706 3.434579 2.191423 7.162765 6.648760 5.145403 5.751196 5.961881 13.643755 12.114634 12.687867 11.597256 13.201382 11.865547 13.989413 13.114342 12.808452 9.957662 11.154926 0.000000 2.953225 3.098203 7.468775 2.062592 4.484491 3.149805 6.758213 7.219232 7.977664 5.655400 4.764785 6.204588 4.343286 3.480469 5.499289 4.103769 5.108948 5.104043 6.045347 3.279671 4.016663 2.198563 3.935032 2.177853 6.524415 1.094678 3.461039 5.350300 6.467323 7.740270 6.767671 8.069564 8.912513 4.289243 6.140290 4.573788 5.289166 4.563326 6.134497 5.284965 6.920930 6.248142 6.255926 2.509285 5.027602 7.542169 0.000000 2.907498 4.177948 9.990551 5.803376 2.544292 4.220275 10.240089 10.882435 11.280916 8.942911 4.794723 8.884622 7.920085 3.470393 7.670947 6.421453 5.752262 5.725863 4.951770 6.563084 5.381794 3.922604 2.196009 2.176497 8.013349 3.461733 1.094396 5.878738 7.221581 11.613571 10.372780 11.067318 12.238199 8.228453 6.716092 6.076158 5.527673 6.045096 6.694454 5.481442 6.053877 4.695076 4.691056 5.017344 2.506077 9.066753 4.349960 0.000000 3.642453 2.558643 6.138995 5.073553 3.451190 4.475136 7.622385 8.817898 8.550585 6.282609 8.952741 5.406374 5.988729 7.498035 3.912115 3.454715 9.924711 9.185007 9.611138 4.749574 2.160067 6.987888 6.871632 5.009899 3.436631 5.775127 5.622357 1.094535 2.189049 9.644223 8.779792 8.335236 9.219363 6.900617 10.944004 9.767402 10.004728 8.984796 10.274125 8.706831 10.657607 9.717255 9.206803 7.717903 7.526760 4.362761 5.640706 5.381772 0.000000 5.655033 4.560206 4.872951 6.293765 5.559332 5.910035 7.108704 8.428968 7.736909 5.980101 11.303861 4.659657 6.258236 9.833390 3.446699 3.969562 12.165443 11.488220 12.062662 5.475987 3.455896 9.147875 9.298250 7.243628 2.179036 7.846739 8.016620 2.173039 1.094474 9.290414 8.594420 7.437912 8.196377 7.330707 13.204308 11.885836 12.233587 11.163939 12.579283 11.052371 13.103936 12.160944 11.703628 9.756196 10.003251 2.536638 7.461640 7.786937 2.532420 0.000000 C22H21NO5S 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 0 390.30409999999966 AuxInfo=1/0/N:17,18,19,29,25,28,22,23,26,27,8,9,13,14,24,15,10,20,21,16,12,11,7,4,3,5,6,2,1/E:(1,2,3)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:50SOO1O1O1O1NCCC3CC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s7;s7s8;s7;;s3s10;s10;s11;s12;s15;s11;s11;s11;s4s13s16;s2s16;s14;s14;s1;s15;s22s24;s23s24;s21;s25s28;s8;s8;s9;s9;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2893416 0.0713307 0.0613644 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= 24310 NPrTT= 123927 LenC2= 18412 LenP2D= 54973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.99D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 315 315 315 315 315 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1677.06588555513 -1677.26040365266 -0.194518097535 -1675.40398252973 1.856421122929 -1676.27449305740 -0.870510527666 -1673.93968958326 2.334803474143 -1677.84792029234 -3.908230709086 -1677.71322497164 0.134695320700 -1677.89758350599 -0.184358534352 -1677.93626483573 -0.038681329735 -1677.94418529737 -0.007920461637 -1677.94572267540 -0.001537378032 -1677.94598751568 -0.000264840279 -1677.94600234961 -0.000014833933 -1677.94601691886 -0.000014569252 -1677.94609024414 -0.000073325275 -1677.94610140375 -0.000011159615 -1677.94607095535 0.000030448404 -1677.94610414349 -0.000033188140 -1677.94610901191 -0.000004868421 -1677.94610909574 -0.000000083830 -1677.94610911215 -0.000000016415 -1677.94610911395 -0.000000001800 -1677.94610911425 -0.000000000292 -1677.94610911418 0.000000000064 -1677.94610911425 -0.000000000070 -1677.94610911 25 1.670738425402e+03 -9.538703770151e+03 3.386211974483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 939524096 MDV= 939286587 LenX= 939286587 LenY= 939170546 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523252 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= 630000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 2.36D+03 2.79D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 2.08D+03 6.53D+00. 150 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 4.30D+00 2.30D-01. 150 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 3.57D-03 4.19D-03. 113 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 8.55D-07 5.97D-05. 21 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 7.22D-11 5.46D-07. 3 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 1.18D-14 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 737 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 343.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 531.046 -14.409 325.451 5.841 6.308 174.740 1136.378 -68.027 702.101 33.769 3.587 380.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9107.700S 2017-07-16T10:00:34.000+02:00 -88.29442 -18.79009 -18.78166 -18.78036 -18.77405 -18.74896 -14.05181 -10.00989 -9.99215 -9.97976 -9.97826 -9.96331 -9.96274 -9.96093 -9.94271 -9.94089 -9.93485 -9.93451 -9.93325 -9.92980 -9.92865 -9.92808 -9.92561 -9.92402 -9.92183 -9.91806 -9.89315 -9.89253 -9.89220 -7.88606 -5.90619 -5.90412 -5.90288 -0.98494 -0.97030 -0.94289 -0.93142 -0.92977 -0.89052 -0.80867 -0.80232 -0.76996 -0.75858 -0.71744 -0.70603 -0.69916 -0.68793 -0.66230 -0.63378 -0.62770 -0.62442 -0.61957 -0.59530 -0.57651 -0.56780 -0.55720 -0.55235 -0.51730 -0.50759 -0.50065 -0.48629 -0.47795 -0.47057 -0.46319 -0.45356 -0.43675 -0.43477 -0.42875 -0.41946 -0.41733 -0.40278 -0.40075 -0.40023 -0.39871 -0.39393 -0.38418 -0.37846 -0.37216 -0.37004 -0.36427 -0.36198 -0.36101 -0.35234 -0.34834 -0.34243 -0.34039 -0.33685 -0.33225 -0.33030 -0.32932 -0.32761 -0.32171 -0.30180 -0.29866 -0.29781 -0.28924 -0.28890 -0.26224 -0.25977 -0.25363 -0.25000 -0.24584 -0.24325 -0.23625 -0.22670 -0.22496 -0.20640 -0.19737 -0.14634 -0.13840 -0.07890 -0.06703 -0.05635 -0.05407 -0.03677 -0.00568 0.00796 0.02189 0.02997 0.03523 0.05976 0.07023 0.07580 0.07956 0.08465 0.09074 0.09566 0.10751 0.11263 0.11317 0.11983 0.12254 0.12522 0.13132 0.13689 0.13892 0.14317 0.14713 0.15069 0.15546 0.15623 0.16000 0.16738 0.17022 0.17177 0.18682 0.19336 0.19744 0.19824 0.20230 0.20381 0.20562 0.20973 0.22500 0.22762 0.22802 0.23316 0.23670 0.23731 0.24734 0.25141 0.25745 0.26059 0.26418 0.26643 0.27146 0.27217 0.27837 0.27962 0.28624 0.28791 0.30082 0.30270 0.30430 0.30849 0.31476 0.32157 0.32629 0.32764 0.33355 0.33833 0.34201 0.34572 0.34913 0.35393 0.35749 0.35874 0.36198 0.36748 0.36876 0.37588 0.38015 0.38196 0.38324 0.38962 0.39282 0.39710 0.39798 0.40372 0.40414 0.41060 0.41709 0.42332 0.42922 0.43314 0.43514 0.44181 0.44991 0.45888 0.46521 0.47743 0.48299 0.48806 0.49112 0.49424 0.49930 0.50412 0.51369 0.52827 0.54036 0.55139 0.55565 0.55966 0.57589 0.57967 0.59099 0.60038 0.60056 0.60773 0.62111 0.62607 0.64148 0.64532 0.64909 0.65762 0.68103 0.69540 0.70606 0.71368 0.73453 0.74670 0.75295 0.76226 0.76734 0.77845 0.79037 0.79348 0.80347 0.82187 0.83208 0.83378 0.83872 0.85973 0.86618 0.86796 0.87958 0.88021 0.90542 0.91471 0.92180 0.93147 0.94395 0.94963 0.96025 0.97020 0.97737 0.99553 1.00180 1.01045 1.02487 1.03161 1.03301 1.04860 1.05301 1.06918 1.07393 1.08024 1.08283 1.09229 1.11026 1.13094 1.13267 1.13543 1.14367 1.14985 1.15586 1.16644 1.16998 1.19197 1.20593 1.21440 1.23128 1.25016 1.26366 1.27398 1.31818 1.33734 1.39722 1.42140 1.43831 1.45119 1.46746 1.53241 1.54460 1.67739 1.74236 1.81160 5.06413 5.11153 5.15514 7.37754 22.22897 22.30883 22.44107 22.46966 22.52500 22.54704 22.55318 22.56425 22.57344 22.57938 22.58168 22.61759 22.62002 22.62191 22.64669 22.67389 22.69754 22.69955 22.72061 22.73097 22.77057 22.78463 31.49969 41.40837 41.43413 41.52727 41.55630 41.59668 191.61574 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 S O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.942158 -0.363222 -0.187256 -0.243710 -0.500385 -0.483138 -0.129778 -0.424555 -0.380111 0.356893 0.131058 -0.165104 -0.564552 0.516775 0.342777 0.145610 -0.694305 -0.692308 -0.744852 0.094912 0.203254 -0.401031 -0.397959 -0.068878 -0.397066 -0.246238 -0.285603 -0.332932 -0.206524 0.249461 0.249293 0.254479 0.252405 0.262902 0.212286 0.218028 0.225470 0.219337 0.212037 0.225782 0.221551 0.218394 0.217934 0.242998 0.261656 0.291876 0.339104 0.289008 0.268313 0.243763 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O O O N C C C C C C C C C C C C C C C C C C C C C C 0.942158 -0.363222 -0.187256 -0.243710 -0.500385 -0.483138 -0.129778 0.074198 0.126773 0.356893 0.131058 -0.165104 -0.301650 0.516775 0.342777 0.145610 -0.038522 -0.035153 -0.086973 0.094912 0.203254 -0.158033 -0.136303 -0.068878 -0.105190 0.092866 0.003405 -0.064620 0.037239 0.00000 4.71246958e-01 1.50614911e+00 -2.67050576e-01 5.31045910e+02 -1.44092948e+01 3.25450633e+02 5.84068112e+00 6.30824666e+00 1.74739743e+02 -6.6418 -4.8681 -2.7759 -0.0018 -0.0017 0.0000 14.4044 21.7911 27.4028 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7813 21.4268 27.2749 37.1327 49.8487 51.6488 60.6488 79.0457 87.6642 102.0611 119.4695 125.2890 140.9332 155.8520 177.2557 180.6799 198.7986 202.2099 207.9438 216.7040 234.3300 254.1439 266.5622 303.6512 308.5874 311.3795 323.3285 334.2916 352.8309 358.8855 366.9177 381.8584 387.6313 408.9564 419.2248 427.8568 439.3036 442.9188 456.5081 463.2654 469.2141 488.0675 549.5089 555.8354 565.6887 591.6282 619.4736 634.5785 663.2966 677.4864 708.8514 731.7305 755.3996 785.0190 791.0006 793.8231 796.4128 827.4871 831.1235 847.4503 852.4009 862.3092 883.8298 900.7220 920.9227 929.1658 931.9441 945.5745 947.1910 955.9325 975.3958 984.1795 995.1969 995.9507 1007.3075 1009.5818 1020.2648 1026.4123 1051.3081 1052.1563 1094.7041 1104.6602 1110.2409 1113.1006 1119.1271 1127.9440 1134.8502 1145.1424 1179.6013 1202.4243 1203.0940 1204.1997 1216.6661 1247.2596 1271.1878 1275.2846 1310.5275 1329.5221 1375.1522 1378.2252 1378.3038 1378.6062 1395.1104 1406.6097 1419.3054 1425.1499 1433.5668 1460.1334 1460.6690 1464.2172 1466.2010 1474.5198 1480.9869 1483.1052 1487.5370 1498.1103 1522.0157 1545.0012 1565.4706 1581.8469 1583.5436 1584.1938 1619.8340 2974.6977 2976.4697 2980.8396 3069.6153 3071.0404 3071.7480 3072.5110 3080.0997 3080.5310 3083.4151 3090.9189 3139.8870 3146.7580 3150.1342 3154.8201 3157.2814 3163.8029 3177.1856 3177.3321 3178.6610 3201.6394 5.1655 5.8094 4.2926 5.7764 4.6614 5.5550 4.9496 5.0669 3.9675 7.2959 5.4534 6.1231 4.5538 4.4794 3.7946 4.2130 4.0044 1.8005 3.0639 4.8670 2.6426 1.1561 6.9161 3.3489 1.1309 4.7383 3.6112 6.6359 3.3256 3.8514 10.3889 5.4228 4.5709 2.9829 7.4335 5.7917 6.2136 6.1419 4.0868 4.6335 4.3357 7.2747 3.0345 3.6946 6.6931 5.9174 7.1191 6.1231 3.3584 6.0403 5.7803 3.2814 4.4666 3.0326 2.3804 1.3864 2.7512 5.8525 3.5646 1.3306 2.0313 1.4636 2.2459 6.2154 1.7311 6.1970 1.6223 1.2205 17.2110 1.4306 1.3197 5.3176 1.3192 1.2158 1.3793 2.8459 1.4073 1.3880 3.0224 3.2032 1.3513 2.2187 1.5784 1.4057 1.5433 1.4568 1.4456 2.5419 1.3051 1.5751 2.0621 2.3622 2.6512 2.2602 3.0727 4.0048 1.2812 2.8258 3.1400 2.0748 4.0238 1.2340 2.6864 1.2015 3.4633 2.9098 3.4209 1.0509 1.0837 1.2198 1.0798 1.3035 1.3530 1.2114 1.0503 1.0797 8.4426 8.7042 7.3965 7.0588 7.1594 5.7797 8.3796 1.0352 1.0347 1.0358 1.0527 1.1005 1.0999 1.1002 1.0995 1.0989 1.0994 1.0568 1.0891 1.0872 1.0913 1.0974 1.0887 1.0925 1.0955 1.0991 1.1174 1.1179 0.0006 0.0016 0.0019 0.0047 0.0068 0.0087 0.0107 0.0187 0.0180 0.0448 0.0459 0.0566 0.0533 0.0641 0.0702 0.0810 0.0932 0.0434 0.0781 0.1347 0.0855 0.0440 0.2895 0.1819 0.0635 0.2707 0.2224 0.4369 0.2439 0.2923 0.8241 0.4659 0.4047 0.2939 0.7697 0.6247 0.7065 0.7099 0.5018 0.5859 0.5624 1.0210 0.5399 0.6725 1.2619 1.2203 1.6096 1.4528 0.8706 1.6335 1.7112 1.0352 1.5017 1.1011 0.8775 0.5147 1.0281 2.3611 1.4508 0.5630 0.8696 0.6412 1.0337 2.9710 0.8650 3.1522 0.8302 0.6430 9.0977 0.7703 0.7397 3.0347 0.7698 0.7106 0.8246 1.7091 0.8631 0.8616 1.9682 2.0893 0.9541 1.5952 1.1463 1.0262 1.1388 1.0920 1.0969 1.9639 1.0699 1.3418 1.7586 2.0182 2.3123 2.0716 2.9254 3.8375 1.2965 2.9429 3.4985 2.3220 4.5037 1.3818 3.0807 1.4006 4.1105 3.4820 4.1422 1.3200 1.3623 1.5408 1.3676 1.6697 1.7484 1.5700 1.3693 1.4277 11.5229 12.2416 10.6799 10.4066 10.5776 8.5462 12.9544 5.3971 5.4007 5.4226 5.8443 6.1153 6.1145 6.1191 6.1456 6.1440 6.1584 5.9484 6.3261 6.3427 6.3804 6.4351 6.3941 6.4431 6.5154 6.5373 6.6518 6.7513 1.3521 1.0157 0.4520 0.4282 2.4936 0.1423 5.7381 1.4027 3.8099 2.2100 1.5550 4.4948 0.0786 3.3838 4.7097 3.8757 25.6734 6.0488 0.1029 3.8294 2.8289 0.4786 1.8208 1.4492 3.1266 23.8864 9.1012 5.5599 13.4265 7.8288 16.2051 2.4623 14.9893 1.0840 2.8219 20.0686 72.6544 9.4417 17.8473 41.1296 3.8166 16.3816 28.4233 27.2881 13.3394 6.6431 5.0921 18.8924 6.5864 0.5318 6.6385 2.3053 6.9519 4.5501 10.5392 43.2679 42.2333 54.7117 39.3910 15.7806 6.2849 27.6762 35.8801 64.7696 4.6113 5.8769 2.7350 0.6643 70.2954 0.7666 0.3912 6.0511 3.6153 5.5934 1.3714 31.0683 1.4219 0.5972 30.6512 21.9285 4.8657 28.7552 41.6262 26.1399 18.2173 4.3901 1.9776 33.0287 8.2315 24.2598 18.1084 3.1158 1.6667 45.9251 46.4160 370.4751 3.5607 29.3961 0.2438 35.7909 3.2833 17.4424 31.7031 13.7347 20.5469 56.3441 30.3954 0.2786 13.3351 15.3817 4.2196 21.8156 65.8919 8.7332 12.9707 38.8532 23.2516 333.3009 27.6598 155.6217 11.9902 19.8911 410.8596 27.2908 29.9592 33.5896 24.3796 12.3319 4.4267 8.5658 52.9267 113.3450 46.0626 34.4797 52.2512 8.5670 8.6236 84.8348 2.9636 1.6323 15.8017 9.8892 4.8353 19.5871 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.09 0.03 0.02 0.01 -0.01 0.01 -0.03 -0.04 0.00 0.02 -0.07 -0.07 0.10 0.12 -0.07 0.15 -0.04 0.00 -0.04 0.11 0.00 -0.09 0.18 0.01 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