Gaussian 09 GINC-KIMIK2075 CBGUSER 000130001 EM64L-G09RevD.01 4-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 306.2737999999998 0 1 AuxInfo=1/0/N:12,13,14,15,16,17,23,10,11,19,22,18,7,8,20,9,21,5,6,4,2,3,1/E:(1,2,3,4,5,6)(8,9)(13,14)(18,19)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:50SOO1NCCC3C3C3C3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s2s7s8;s7;s8;s5;s5;s5;s6;s6;s6;s10s11;s18;s1s19;s3s4s20;s1s4;s4;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s2;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10520.inp" -scrdir="/scratch/" chk=000130001.chk nprocshared=4 mem=3GB #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 000130001 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 22 22 23 23 23 20 22 9 45 21 21 22 23 7 12 13 14 8 15 16 17 9 10 9 11 18 24 18 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 20 44 21 46 47 48 49 50 1.7216 1.8081 1.3638 0.9735 1.2241 1.3905 1.4485 1.4504 1.4934 1.5594 1.5595 1.5639 1.4933 1.5595 1.5596 1.564 1.3948 1.395 1.3949 1.3949 1.3849 1.0835 1.3851 1.0844 1.0966 1.0967 1.0979 1.0967 1.0968 1.0933 1.0936 1.0963 1.0963 1.0971 1.0953 1.0964 1.0963 1.096 1.0959 1.0939 1.0962 1.0979 1.4744 1.3348 1.0879 1.4861 1.0937 1.0937 1.0934 1.093 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 9 21 21 22 7 7 7 12 12 13 8 8 8 15 15 16 5 5 9 6 6 9 2 2 7 7 7 18 8 8 18 5 5 5 26 26 27 5 5 5 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 10 10 11 18 18 20 1 1 19 3 3 4 1 1 1 4 4 46 4 4 4 48 48 49 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 45 22 23 23 12 13 14 13 14 14 15 16 17 16 17 17 9 10 10 9 11 11 7 8 8 18 24 24 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 11 19 19 20 44 44 19 21 21 4 20 20 4 46 47 46 47 47 48 49 50 49 50 50 92.9958 106.3929 117.5408 123.2341 119.2251 111.1925 111.1945 115.3439 107.6134 105.5029 105.4957 111.1935 111.1983 115.3459 107.6121 105.5019 105.4905 120.7745 119.2274 119.9981 120.779 119.2321 119.9888 119.9798 120.0153 120.0049 119.2913 123.8449 116.8636 119.2953 122.4882 118.1949 112.3048 112.2429 110.3384 109.7774 106.0735 105.719 110.6896 110.8432 113.4373 107.3675 107.622 106.5986 112.7135 110.3607 111.3375 107.3345 107.0082 107.8596 111.1028 112.7095 111.4601 105.2034 107.243 108.7913 110.9333 111.3095 111.3442 107.7767 107.2882 108.0115 113.7653 111.6427 110.5612 109.8398 104.0522 106.4781 121.4216 119.2874 119.2909 125.8575 113.8046 120.3378 124.7754 112.6602 122.5644 127.0282 123.3909 109.581 107.2222 110.5049 110.509 109.2034 109.2033 110.134 108.805 110.833 108.8024 109.3387 109.7078 109.338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 22 22 20 20 20 45 45 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 12 12 13 13 14 14 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 15 15 16 16 17 17 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 5 5 10 10 5 5 9 9 6 6 11 11 6 6 9 9 7 7 24 24 8 8 25 25 10 10 11 11 18 18 44 44 1 1 19 19 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 9 9 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 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 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 21 4 46 47 7 8 3 20 3 20 1 46 47 1 46 47 48 49 50 48 49 50 9 10 9 10 9 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 11 9 11 9 11 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 2 8 2 8 18 24 18 24 2 7 2 7 18 25 18 25 11 19 11 19 10 19 10 19 20 44 20 44 1 21 1 21 3 4 3 4 -179.9977 0.0389 -0.0478 -118.9674 118.874 111.9988 -67.9155 -179.981 -0.0214 -0.0024 179.9572 0.0482 119.8041 -119.7124 -179.9312 -60.1754 60.3081 120.2859 0.0293 -120.2248 -59.7359 -179.9924 59.7534 -179.9458 -0.003 60.1579 -119.8992 -59.8899 120.0529 62.6354 -61.6215 -179.2512 -175.3643 60.3788 -57.2509 -63.0955 172.6476 55.0179 52.6165 171.6425 -68.4762 -69.3826 49.6434 169.5247 178.3438 -62.6303 57.2511 64.5141 -55.4772 -175.2241 -172.36 67.6487 -52.0982 -58.6089 -178.6002 61.6529 -149.9369 29.9974 90.1652 -89.9004 -29.8801 150.0542 172.4515 -69.7585 52.9063 -65.5437 52.2463 174.9111 46.7181 164.5082 -72.8271 59.0152 179.0209 -60.3971 -62.9866 57.0191 177.6011 -175.2562 -55.2505 65.3315 80.466 -44.5414 -162.8852 -156.4063 78.5863 -39.7575 -42.6593 -167.6667 73.9895 0.0406 179.9549 -179.9018 0.0125 -179.9529 -0.1301 -0.0096 179.8132 -0.1598 179.9259 179.9064 -0.008 -179.9343 1.786 0.0005 -178.2791 0.0022 179.9839 -179.8329 0.1489 0.0024 -179.9794 178.3559 -1.6259 88.9103 -91.1524 -91.1076 88.8297 0.0421 -179.9979 -179.8915 0.0685 179.9434 -0.018 -0.021 -179.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 19306 NPrTT= 95829 LenC2= 16521 LenP2D= 50258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.75D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00227 0.00232 0.00237 0.00257 0.00287 0.00413 0.00591 0.00789 0.01011 0.01130 0.01205 0.01337 0.01545 0.01649 0.01725 0.01858 0.01944 0.02043 0.02098 0.02194 0.02252 0.02268 0.02284 0.02931 0.03158 0.04234 0.04918 0.05046 0.05208 0.05236 0.05270 0.05396 0.05425 0.05472 0.05482 0.05556 0.05612 0.05624 0.05649 0.05663 0.05813 0.05894 0.06016 0.06247 0.06696 0.07382 0.07509 0.07836 0.10999 0.11039 0.14789 0.14868 0.15430 0.15623 0.15834 0.15928 0.15960 0.15978 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16015 0.16025 0.16044 0.16080 0.16102 0.16158 0.16183 0.16272 0.16584 0.16643 0.17596 0.20422 0.22402 0.23195 0.23669 0.23784 0.24209 0.24695 0.25005 0.25029 0.25063 0.25137 0.26292 0.26580 0.26685 0.26863 0.26955 0.27254 0.27386 0.30349 0.31086 0.33026 0.33481 0.33900 0.33943 0.33984 0.34009 0.34038 0.34061 0.34065 0.34075 0.34090 0.34096 0.34116 0.34139 0.34169 0.34230 0.34293 0.34339 0.34373 0.34378 0.34407 0.34420 0.34444 0.34590 0.34714 0.34782 0.35100 0.35397 0.36313 0.37359 0.38211 0.39285 0.40645 0.42540 0.45215 0.45938 0.46184 0.47529 0.48090 0.49269 0.52862 0.54155 0.59401 0.71172 0.91267 RFO step: Lambda=-5.43408215D-07. 1 2 3 0.00185589 0.00000183 0.00000000 0.00000145 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3.45511 3.60365 2.66884 1.86487 2.39761 2.64302 2.75098 2.76834 2.93244 2.93559 2.94803 2.94854 2.94160 2.93693 2.95672 2.95658 2.70627 2.66498 2.71002 2.66351 2.68864 2.06163 2.68665 2.06613 2.08978 2.08979 2.08880 2.09004 2.09119 2.08028 2.07993 2.09013 2.09135 2.08899 2.08780 2.08771 2.08760 2.08947 2.09043 2.09080 2.08767 2.08956 2.75911 2.58843 2.08111 2.82587 2.08837 2.08824 2.09177 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1.88790 1.88767 1.95287 1.95317 1.92117 1.94114 1.86903 1.94022 1.90609 1.90015 1.90662 -3.13634 0.00396 -0.00470 -2.10600 2.09682 -3.13889 0.00277 3.14086 -0.00194 -0.00277 3.13762 0.00474 2.06362 -2.05401 -3.13485 -1.07598 1.08958 2.07807 -0.00324 -2.08467 -1.06556 3.13632 1.05489 -3.13355 0.01028 1.06701 -2.07234 -1.05171 2.09212 1.06655 -1.06937 3.14029 -3.10817 1.03910 -1.03443 -1.04360 3.10367 1.03014 1.05583 3.13386 -1.05315 -1.07423 1.00380 3.09997 -3.10796 -1.02993 1.06624 1.05935 -1.05110 -3.12829 -3.09354 1.07920 -0.99799 -1.05864 3.11410 1.03690 3.13313 -0.00698 1.07416 -2.06596 -1.08962 2.05345 -3.13887 -1.06195 1.06849 -1.03081 1.04610 -3.10663 1.03350 3.11041 -1.04233 1.04116 3.11864 -1.05390 -1.07837 0.99911 3.10976 -3.08136 -1.00388 1.10676 1.04028 -1.05326 -3.13076 -3.12209 1.06755 -1.00995 -1.11908 3.07056 0.99306 -0.00331 3.13821 3.13613 -0.00553 3.13897 -0.00016 -0.00049 -3.13962 0.00861 -3.13291 -3.13441 0.00726 3.13709 -0.00378 -0.00311 3.13922 0.00435 -3.13578 -3.13974 0.00332 -0.00245 3.13779 3.13843 -0.00452 -0.00887 3.13117 3.13418 -0.00896 -0.00375 3.13924 3.13935 -0.00085 3.13827 -0.00209 -0.00450 3.13833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000031 0.008732 0.001856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.009692e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 22 22 23 23 23 20 22 9 45 21 21 22 23 7 12 13 14 8 15 16 17 9 10 9 11 18 24 18 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 20 44 21 46 47 48 49 50 1.8284 1.907 1.4123 0.9868 1.2688 1.3986 1.4558 1.4649 1.5518 1.5534 1.56 1.5603 1.5566 1.5542 1.5646 1.5646 1.4321 1.4102 1.4341 1.4095 1.4228 1.091 1.4217 1.0933 1.1059 1.1059 1.1053 1.106 1.1066 1.1008 1.1007 1.1061 1.1067 1.1054 1.1048 1.1048 1.1047 1.1057 1.1062 1.1064 1.1047 1.1057 1.4601 1.3697 1.1013 1.4954 1.1051 1.1051 1.1069 1.1027 1.107 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 20 9 21 21 22 7 7 7 12 12 13 8 8 8 15 15 16 5 5 9 6 6 9 2 2 7 7 7 18 8 8 18 5 5 5 26 26 27 5 5 5 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 10 10 11 18 18 20 1 1 19 3 3 4 1 1 1 4 4 46 4 4 4 48 48 49 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 45 22 23 23 12 13 14 13 14 14 15 16 17 16 17 17 9 10 10 9 11 11 7 8 8 18 24 24 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 11 19 19 20 44 44 19 21 21 4 20 20 4 46 47 46 47 47 48 49 50 49 50 50 91.1416 110.4559 119.4328 121.0828 119.484 111.9311 109.9341 110.1112 107.446 107.3159 110.0323 111.7908 110.7585 110.9176 106.001 105.9897 111.1929 121.9917 120.9614 117.0467 122.3428 120.8499 116.8073 115.9685 121.2165 122.815 122.6679 118.1379 119.194 122.9327 119.4757 117.5916 112.12 112.1402 108.7513 108.5153 107.5704 107.5428 110.5781 109.6507 111.2888 108.0693 108.6283 108.5426 111.3901 110.592 109.6016 108.6403 108.4922 108.037 109.1265 111.922 111.8595 107.6134 107.588 108.5514 109.9162 109.8511 114.7954 108.2641 106.4972 107.2757 114.8264 109.9311 109.8488 106.4507 107.276 108.264 117.7285 124.8253 117.4461 132.0045 115.9288 112.0666 128.3217 111.3544 120.3238 123.4516 124.9174 111.631 106.44 108.1761 108.1518 111.8878 111.9075 110.0744 111.2198 107.0817 111.1711 109.2166 108.8676 109.2387 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 22 22 20 20 20 45 45 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 12 12 13 13 14 14 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 15 15 16 16 17 17 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 5 5 10 10 5 5 9 9 6 6 11 11 6 6 9 9 7 7 24 24 8 8 25 25 10 10 11 11 18 18 44 44 1 1 19 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 18 18 18 18 19 19 19 19 20 20 20 20 20 22 22 22 9 9 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 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 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 19 21 4 46 47 7 8 3 20 3 20 1 46 47 1 46 47 48 49 50 48 49 50 9 10 9 10 9 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 11 9 11 9 11 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 2 8 2 8 18 24 18 24 2 7 2 7 18 25 18 25 11 19 11 19 10 19 10 19 20 44 20 44 1 21 1 21 3 4 3 -179.7274 0.1618 -0.1375 -120.5334 120.2687 -179.7404 0.2288 179.9657 0.0335 -0.2584 179.8093 0.086 118.0585 -117.8679 -179.6934 -61.721 62.3526 119.1678 -0.0864 -119.3398 -61.0565 179.6893 60.436 -179.5129 0.6596 61.1587 -118.6688 -60.2299 119.9426 61.1425 -61.2325 179.9659 -178.0744 59.5507 -59.2509 -59.7742 177.8509 59.0492 60.4754 179.5441 -60.3537 -61.5588 57.5099 177.6121 -178.0888 -59.0201 61.0822 60.6652 -60.2566 -179.2632 -177.2763 61.802 -57.2046 -60.6649 178.4134 59.4068 179.4563 -0.4764 61.4862 -118.4465 -62.4836 117.5837 -179.8563 -60.8567 61.2144 -59.077 59.9226 -178.0063 59.1774 178.177 -59.7518 59.8448 178.8703 -60.1606 -61.6005 57.4249 178.3941 -176.3431 -57.3177 63.6515 59.7533 -60.2241 -179.2572 -178.7178 61.3048 -57.7283 -63.9682 176.0544 57.0213 -0.264 179.7674 179.5699 -0.3987 179.8516 0.0075 0.0158 -179.8282 0.5755 -179.4575 -179.4893 0.4778 179.7553 -0.2147 -0.181 179.849 0.2589 -179.6603 -179.8986 0.1822 -0.1718 179.7535 179.7987 -0.276 -0.522 179.3857 179.5585 -0.5337 -0.2519 179.8677 179.8377 -0.0427 179.9247 -0.1442 -0.1761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2737999999998 AuxInfo=1/0/N:12,13,14,15,16,17,23,10,11,19,22,18,7,8,20,9,21,5,6,4,2,3,1/E:(1,2,3,4,5,6)(8,9)(13,14)(18,19)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:50SOO1NCCC3C3C3C3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s2s7s8;s7;s8;s5;s5;s5;s6;s6;s6;s10s11;s18;s1s19;s3s4s20;s1s4;s4;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s2;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.418834 0.000000 3.845262 8.487706 0.000000 2.630237 8.717809 2.341360 0.000000 5.789263 2.842242 7.583954 7.838315 0.000000 5.832210 2.843151 7.583165 7.865468 5.022543 0.000000 4.773135 2.388862 6.539352 6.848628 1.493373 3.790071 0.000000 4.798993 2.389379 6.538952 6.864063 3.790128 1.493295 2.416068 0.000000 5.213115 1.363811 7.123957 7.409378 2.511434 2.511510 1.394832 1.394935 0.000000 3.773965 3.661020 5.174964 5.578878 2.492068 4.283044 1.394953 2.789838 2.416001 0.000000 3.806509 3.661278 5.174448 5.597762 4.282965 2.492037 2.789682 1.394926 2.415955 2.415869 0.000000 5.740052 4.380945 7.194981 7.465381 1.559438 6.303239 2.519080 4.928328 3.835690 2.748443 5.049223 0.000000 6.161070 2.965435 8.590551 8.466261 1.559542 5.389843 2.519195 4.376547 3.081237 3.585996 5.066096 2.517108 0.000000 7.227048 3.032803 8.632499 9.165684 1.563859 5.483080 2.583636 4.467415 3.163603 3.645629 5.154785 2.486199 2.486164 0.000000 5.548316 4.274455 7.334607 7.414074 6.226657 1.559479 4.881032 2.519065 3.774203 5.050383 2.833447 7.368803 6.524049 6.890071 0.000000 7.021054 3.502185 8.132707 8.792538 5.711790 1.559636 4.568819 2.519268 3.352560 5.061193 3.330049 6.989953 6.305173 5.798731 2.517196 0.000000 6.715575 2.596755 8.941136 8.988851 5.246873 1.563985 4.328983 2.583707 2.961689 5.158875 3.814409 6.691396 5.199763 5.608080 2.486317 2.486253 0.000000 3.187962 4.133701 4.354248 4.848693 3.762319 3.762460 2.398788 2.398964 2.769891 1.384902 1.385076 4.129836 4.729740 4.805116 4.186906 4.538871 4.934776 0.000000 2.714266 5.608073 2.880107 3.614090 4.958811 4.958973 3.746871 3.747034 4.244263 2.467681 2.467872 4.955824 5.956767 6.025629 5.053462 5.642767 6.237276 1.474372 0.000000 1.721643 6.481440 2.389420 2.351005 5.740895 5.758716 4.617171 4.628191 5.141454 3.344627 3.359754 5.596961 6.522222 6.985009 5.593853 6.633533 6.937726 2.502222 1.334814 0.000000 2.672848 7.936857 1.224091 1.390510 7.070907 7.084324 6.015871 6.023725 6.585794 4.681848 4.691897 6.739504 7.905034 8.271875 6.781853 7.847808 8.331839 3.870419 2.475029 1.486132 0.000000 1.808060 8.225438 3.597296 1.448519 7.446131 7.488757 6.504504 6.528715 7.004923 5.394733 5.423821 7.177873 7.822258 8.887852 7.008981 8.619009 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3.504007 2.929727 1.106403 5.162730 6.450243 7.675190 8.884854 10.080906 11.341490 6.190499 4.599124 7.079555 6.719118 7.198681 4.953329 5.709243 3.925220 4.776655 6.059109 6.306646 3.727990 4.412074 3.787004 3.949161 3.240202 2.847052 0.000000 7.945870 3.728767 7.982874 9.216879 5.793323 2.201525 4.667449 2.815587 3.521083 5.119029 3.574114 7.033326 5.593969 6.504683 2.726560 3.537473 1.104747 4.693953 5.717688 6.974578 7.997903 9.467122 10.419321 6.123771 3.714289 7.503732 6.972784 7.844529 5.441237 6.622164 4.951225 5.996112 6.958751 7.409119 3.051566 3.761190 2.509047 4.374119 3.798217 3.947878 1.771123 0.000000 9.264282 4.027723 9.189211 10.547375 6.640788 2.201207 5.601618 3.528320 4.226515 6.245998 4.547189 8.042696 6.509351 6.974926 2.694896 2.799332 1.105746 5.840331 6.927728 8.255660 9.277284 10.826579 11.746501 7.313026 4.597610 8.449055 8.187478 8.788650 6.613110 7.458829 5.685374 6.234066 7.376622 7.871496 2.423535 3.720570 3.038963 3.797790 2.564214 3.232352 1.781415 1.791314 0.000000 3.812769 6.227000 2.459987 3.921463 6.058490 5.006379 4.665335 4.020443 4.833732 3.499072 2.611031 6.234706 6.950901 6.972267 4.663392 6.032288 6.015235 2.179614 1.101277 2.054847 2.552808 4.623819 5.000634 3.877460 2.290239 5.951502 5.938161 7.336345 6.659157 7.938841 7.200565 7.228436 6.694610 7.955463 5.699227 4.262268 4.248381 5.706770 6.829721 6.643641 6.623679 5.677357 6.817210 0.000000 7.726545 0.986845 8.932189 9.659197 3.857500 2.478283 3.252403 2.518577 1.985594 4.405421 3.910473 5.386032 3.881909 3.874420 4.028722 2.475310 2.474084 4.704544 6.131159 7.268772 8.607586 9.540488 11.043381 5.358536 4.647572 5.816491 5.822447 5.976262 4.400768 4.722621 3.061622 3.055420 4.384658 4.720694 4.462134 4.581457 4.579770 3.254373 3.197987 1.832731 1.831755 3.256014 3.193568 6.507153 0.000000 2.484470 9.352394 4.315013 2.130722 7.427425 9.578721 6.987642 8.151254 8.093430 5.700488 7.037945 6.421881 8.240934 8.534489 9.726394 10.537247 10.323308 5.700866 4.734842 3.410245 3.199777 1.105117 2.853117 4.878253 7.328272 6.000487 5.706410 7.115000 7.716469 8.740881 9.088706 9.368351 8.246371 9.012790 10.815654 9.448573 9.285371 10.246881 11.529713 10.758551 10.523415 9.874069 11.337382 5.336172 10.068043 0.000000 2.484083 9.354118 4.314048 2.130912 7.434524 9.568012 6.989541 8.144476 8.092217 5.701393 7.029709 6.429633 8.526103 8.267954 9.708778 10.303594 10.538062 5.696471 4.730246 3.407737 3.198791 1.105050 2.857844 4.883919 7.316354 5.729402 5.990468 7.125888 8.221725 9.013212 9.356579 9.118274 7.758155 8.764423 10.796438 9.255809 9.439733 9.842254 11.314446 10.511695 10.761124 10.257101 11.528432 5.330810 10.068559 1.811285 0.000000 4.545221 11.063170 3.615864 2.131937 9.611746 10.579012 8.846822 9.364619 9.691024 7.452862 8.041954 8.833487 10.674758 10.484303 10.316349 11.405639 11.602092 6.952272 5.612147 4.409481 3.224945 2.841145 1.106917 6.893903 7.954973 8.173374 8.346887 9.648117 10.287526 11.312067 11.379949 11.200732 9.946521 11.127899 11.327101 9.750846 9.913295 10.872488 12.291915 11.847527 12.052404 11.220937 12.475594 5.694876 11.622516 3.271912 2.733708 0.000000 4.755206 10.636593 2.350529 2.076306 9.569173 9.755223 8.584707 8.686217 9.228676 7.179724 7.296973 9.023309 10.520618 10.552035 9.301073 10.717770 10.701934 6.401106 4.954455 3.987306 2.515038 3.415423 1.102717 6.832636 7.020072 8.497815 8.473378 9.951204 10.053500 11.286817 11.104111 11.140631 10.109109 11.311909 10.259057 8.783630 8.773117 10.253740 11.516760 11.285522 11.265523 10.226906 11.504937 4.748916 11.084035 3.814190 3.819905 1.801321 0.000000 4.538752 11.055093 3.619731 2.131364 9.598265 10.584466 8.838365 9.365591 9.685841 7.445668 8.044987 8.819292 10.441522 10.686486 10.330153 11.611502 11.404057 6.950949 5.612405 4.407508 3.225445 2.836062 1.106955 6.882731 7.963091 8.356152 8.138027 9.631092 9.882708 11.088852 11.154197 11.396358 10.321886 11.314851 11.342922 9.930753 9.765068 11.233897 12.485200 12.060565 11.836572 10.869816 12.296263 5.698116 11.615949 2.722591 3.271677 1.800861 1.801599 0.000000 0.3464579 0.1298139 0.0988380 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= 282 283 283 284 284 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= 19306 NPrTT= 95829 LenC2= 16247 LenP2D= 49353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.42D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 281 281 281 281 282 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1341.46657384610 -1341.27407030433 0.192503541772 -1341.78226757053 -0.508197266205 -1341.76716003034 0.015107540190 -1342.00468350142 -0.237523471078 -1342.08329348442 -0.078609982997 -1342.08819373500 -0.004900250584 -1342.09106944092 -0.002875705925 -1342.09121034608 -0.000140905152 -1342.09121574742 -0.000005401344 -1342.09122993227 -0.000014184849 -1342.09123637940 -0.000006447127 -1342.09123500110 0.000001378301 -1342.09123688175 -0.000001880655 -1342.09123690639 -0.000000024640 -1342.09123690945 -0.000000003060 -1342.09123690979 -0.000000000338 -1342.09123690976 0.000000000036 -1342.09123690980 -0.000000000048 -1342.09123691 19 1.337933966793e+03 -7.427010743843e+03 2.605648830785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.74436737e-01 -2.73631115e-01 8.01695699e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037106038 0.001054287 0.047798168 -0.033370514 0.016921261 0.007721202 0.023656897 -0.001154478 -0.052752498 -0.002219462 -0.000263843 -0.012542389 -0.019527078 0.039176409 0.007715072 -0.021242349 -0.038800405 0.008233624 -0.002800545 0.018882808 -0.001712592 -0.001024984 -0.014942367 0.004689238 0.037520508 0.000011112 -0.009543839 0.001074400 -0.000126909 0.000806308 -0.000705013 -0.002712965 -0.003855356 -0.006256684 0.002472935 0.004176055 0.005117793 0.000234211 0.004473674 0.005119907 -0.009204132 -0.006106690 -0.001069422 -0.001271692 -0.001992210 0.007930071 0.003043571 -0.001585686 0.001331850 -0.005839970 0.005300843 0.024610822 -0.003075286 -0.001340969 -0.015959954 -0.000597756 -0.020091456 0.009919208 -0.000367573 -0.024488354 -0.013867224 0.000775145 0.038187780 0.029273981 0.000014053 0.001632210 -0.002319977 0.000031870 0.003435244 -0.001866854 0.005927064 0.000607130 0.000442130 -0.005630493 0.001488865 0.003445233 -0.001826608 -0.004855137 0.005678115 -0.001887319 0.002186801 -0.005632542 0.002931280 0.001350773 0.005085108 -0.000842180 0.004635892 -0.000676050 0.007148425 -0.001360304 -0.002368855 -0.006782831 -0.002799169 -0.003322663 -0.005079312 0.003385472 0.001937550 0.000604202 -0.007657296 0.000743808 0.005824111 0.002645517 -0.005757062 -0.002801217 0.000936801 0.005794027 0.000935005 -0.004329995 0.003316712 0.002744909 0.003736019 0.004461811 -0.000394668 -0.004820291 -0.003107119 -0.004700621 0.002650125 -0.005800220 0.004877747 -0.003079202 -0.002305045 0.004415832 0.000698809 -0.001307353 0.005120517 0.002693411 0.004011438 -0.008686675 -0.000479887 0.010939242 -0.000201983 -0.006105512 -0.016461780 -0.006314051 -0.005301047 0.000757242 -0.004905184 0.007696071 0.000783087 0.005237153 0.007464021 0.007813448 0.006005824 0.003129135 -0.002442767 -0.000108503 -0.006025799 0.007753168 -0.005870708 0.003351416 0.052752498 0.011979253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1342.14859586398 -1342.14865491818 -0.000059054196 -1342.14865674173 -0.000001823548 -1342.14876868525 -0.000111943528 -1342.14877276470 -0.000004079443 -1342.14876969480 0.000003069891 -1342.14877318500 -0.000003490195 -1342.14877332928 -0.000000144284 -1342.14877332979 -0.000000000507 -1342.14877333008 -0.000000000287 -1342.14877333013 -0.000000000050 -1342.14877333010 0.000000000025 -1342.14877333 12 1.336208410307e+03 -7.330521127995e+03 2.558264719583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 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. (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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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74107 1.22730 0.97855 1.00654 1.08273 0.88666 1.79057 1.79314 1.81111 0.21199 0.21153 0.20923 0.60022 0.63326 0.85793 0.41626 0.45751 0.93441 1.13228 0.85943 0.94351 0.91051 1.00487 1.15750 1.29956 0.25504 0.33192 0.52527 1.13252 0.85920 0.97287 0.85728 1.27950 1.03528 1.06249 0.44533 0.23529 0.39484 1.15916 0.83116 0.81916 0.67834 0.95473 0.94247 1.19067 0.12677 0.03214 0.42511 1.17440 0.81393 0.72294 0.53560 0.86214 0.83518 0.85970 -0.00720 0.05295 0.00500 1.17439 0.81395 0.71822 0.55046 0.85486 0.85343 0.84731 0.05148 0.05661 0.00254 1.17438 0.81376 0.74836 0.46146 0.91602 0.89286 0.77483 -0.20007 -0.16342 0.22839 1.17434 0.81382 0.74087 0.44537 0.91606 0.87907 0.79988 -0.18748 -0.21845 0.23550 1.17444 0.81362 0.76108 0.46411 0.74462 0.95742 0.82046 0.05101 0.13333 0.19760 1.17434 0.81373 0.74530 0.64061 0.92684 0.93482 0.76319 0.19401 0.13675 0.26039 1.17435 0.81378 0.74507 0.64787 0.92137 0.93627 0.76365 0.21963 0.18318 0.26534 1.17427 0.81420 0.72399 0.71848 0.89599 0.88774 0.91710 0.17778 0.21262 0.23019 1.17427 0.81425 0.72388 0.71172 0.90743 0.92504 0.86835 0.21829 0.22455 0.16320 1.17427 0.81425 0.72380 0.71199 0.90880 0.91979 0.87225 0.22059 0.22112 0.16483 1.17426 0.81419 0.72364 0.72528 0.90818 0.87102 0.92253 0.19764 0.18107 0.23162 1.17427 0.81426 0.72344 0.71044 0.90185 0.91689 0.87880 0.21300 0.20342 0.16014 1.17427 0.81426 0.72351 0.71052 0.89970 0.91276 0.88485 0.20940 0.20415 0.16297 1.17430 0.81381 0.75070 0.40910 0.90606 0.92248 0.79409 -0.12103 -0.44557 0.19818 1.17434 0.81387 0.74811 0.58250 0.91566 0.94349 0.76155 -0.00424 0.11298 0.22189 1.17439 0.81380 0.73275 0.73314 0.92551 0.81268 0.84678 0.11216 -0.10791 0.29067 1.17453 0.81398 0.78954 0.17413 0.88595 0.85155 0.75453 0.09440 0.00731 0.16391 1.17435 0.81425 0.72531 0.79901 0.81119 0.82647 0.98086 0.10799 0.08488 0.26802 1.17424 0.81438 0.73324 0.69996 0.76535 0.97853 0.94866 0.07748 0.21764 0.20372 0.51904 0.22196 0.51884 0.22184 0.51165 0.26864 0.51177 0.26916 0.51165 0.27007 0.51113 0.27721 0.51161 0.28624 0.50955 0.22984 0.50954 0.22935 0.51111 0.27729 0.51160 0.28644 0.51146 0.26806 0.51129 0.26338 0.51142 0.26404 0.50920 0.25354 0.51051 0.27221 0.51584 0.28162 0.51590 0.28148 0.50919 0.25362 0.51045 0.27192 0.50686 0.22624 0.48283 0.17926 0.51002 0.22201 0.51005 0.22156 0.51016 0.26285 0.50144 0.21796 0.51015 0.26322 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.150012 -0.419896 -0.274599 -0.159703 0.145356 0.076747 0.353419 0.401026 -0.117691 -0.589961 -0.670507 -0.752354 -0.730968 -0.731700 -0.749425 -0.696505 -0.696386 0.597890 -0.270149 -0.333957 0.290167 -0.592338 -0.613190 0.259001 0.259316 0.219708 0.219070 0.218284 0.211653 0.202146 0.260607 0.261106 0.211594 0.201956 0.220481 0.225327 0.224545 0.237269 0.217280 0.202542 0.202623 0.237190 0.217632 0.266902 0.337914 0.267966 0.268392 0.226987 0.280598 0.226625 0.00000 -1.29901465e-01 2.93437297e-01 1.83776508e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3302 0.7458 0.0467 0.8170 -121.3936 -140.5776 -150.2212 28.1004 3.7223 1.8945 16.0038 -3.1801 -12.8237 28.1004 3.7223 1.8945 109.7193 -39.5333 -52.9780 -40.9794 51.5114 -4.7254 -4.4025 -14.1742 -17.0535 0.3059 -8497.8788 -3962.8797 -613.1958 143.3642 -44.0787 -406.2560 -209.9136 -157.1572 -228.8147 -2261.3172 -1757.6949 -783.4489 -45.4883 -45.9631 -159.6155 0 -1342.1487733 3.814E-9 5.036E-5 11.8984579,-2.3643296,-9.5341283,20.8919502,2.7674759,1.4084781 C01 [X(C19H27N1O2S1)] -0.1299015 0.2934373 0.0183777 @ -0.000034765 -0.000058091 0.000036452 -0.000154538 -0.000089585 -0.000022688 -0.000008875 -0.000014962 0.000058202 -0.000016540 0.000037872 0.000103553 0.000017445 -0.000038321 0.000033360 -0.000088627 0.000040634 -0.000103134 -0.000055333 -0.000083126 -0.000016683 0.000111285 -0.000071781 0.000058138 0.000149093 0.000045276 0.000027440 -0.000022587 0.000020608 0.000002675 -0.000220357 -0.000065489 -0.000001847 -0.000036498 -0.000026330 0.000042436 -0.000001210 0.000023618 -0.000013742 0.000047235 0.000010871 0.000017075 -0.000008656 0.000051204 0.000014227 0.000044229 0.000046309 -0.000014807 0.000053854 0.000054523 0.000017244 0.000166895 0.000027671 -0.000022094 -0.000135076 0.000119226 0.000047276 0.000158585 -0.000075931 -0.000012036 -0.000049428 0.000087942 -0.000191868 0.000082609 -0.000022988 -0.000013610 0.000009720 0.000011245 0.000004517 -0.000027177 -0.000032294 -0.000050684 0.000015218 -0.000011136 -0.000006007 -0.000000436 0.000009357 -0.000003187 -0.000028279 0.000011076 -0.000007680 0.000004092 0.000017524 -0.000011144 -0.000000687 0.000009289 0.000003955 -0.000002458 0.000000365 0.000006797 0.000023281 0.000031000 0.000021168 -0.000013120 0.000009574 0.000007422 -0.000008881 -0.000005902 0.000006445 -0.000017145 -0.000005939 -0.000009943 0.000019531 0.000000749 -0.000004236 0.000015327 0.000017769 0.000015505 0.000021644 -0.000031750 -0.000002387 -0.000011417 -0.000015265 0.000023441 -0.000010371 -0.000015703 -0.000006064 0.000019285 -0.000044143 0.000017369 0.000003643 0.000005644 -0.000012898 0.000009818 -0.000013036 -0.000003464 -0.000013882 0.000009206 0.000031875 0.000008099 -0.000014103 -0.000000010 0.000029374 0.000042089 -0.000008880 -0.000020166 0.000005815 -0.000015316 -0.000008936 -0.000009001 -0.000012969 -0.000012954 -0.000004473 -0.000005893 0.000012892 0.000002982 -0.000003672 -0.000014755 -0.000000088 -0.000019626 306.2737999999998 AuxInfo=1/0/N:12,13,14,15,16,17,23,10,11,19,22,18,7,8,20,9,21,5,6,4,2,3,1/E:(1,2,3,4,5,6)(8,9)(13,14)(18,19)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:50SOO1NCCC3C3C3C3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s2s7s8;s7;s8;s5;s5;s5;s6;s6;s6;s10s11;s18;s1s19;s3s4s20;s1s4;s4;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s2;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000130001 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H27NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2737999999998 0 1 AuxInfo=1/0/N:12,13,14,15,16,17,23,10,11,19,22,18,7,8,20,9,21,5,6,4,2,3,1/E:(1,2,3,4,5,6)(8,9)(13,14)(18,19)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:50SOO1NCCC3C3C3C3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s2s7s8;s7;s8;s5;s5;s5;s6;s6;s6;s10s11;s18;s1s19;s3s4s20;s1s4;s4;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s2;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11774.inp" -scrdir="/scratch/" chk=000130001-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000130001 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000320 0.000067 0.073652 0.023568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.111415e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2093.8991215286 292 672 292 90 90 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 0 306.2737999999998 AuxInfo=1/0/N:12,13,14,15,16,17,23,10,11,19,22,18,7,8,20,9,21,5,6,4,2,3,1/E:(1,2,3,4,5,6)(8,9)(13,14)(18,19)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:50SOO1NCCC3C3C3C3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s2s7s8;s7;s8;s5;s5;s5;s6;s6;s6;s10s11;s18;s1s19;s3s4s20;s1s4;s4;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s2;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.996653 0.000000 3.982729 8.581393 0.000000 2.706858 9.090340 2.349947 0.000000 5.155169 2.873010 7.945786 7.697172 0.000000 7.389691 3.000749 7.447996 8.703956 5.228935 0.000000 4.617720 2.411781 6.747504 6.874143 1.551778 3.950094 0.000000 5.900708 2.480021 6.469441 7.430763 3.942900 1.556628 2.516635 0.000000 5.742617 1.412288 7.171030 7.716018 2.610294 2.620727 1.432094 1.434083 0.000000 3.322055 3.691168 5.402339 5.468810 2.578467 4.407561 1.410246 2.850991 2.424124 0.000000 4.907717 3.732228 5.062332 6.132653 4.398139 2.580666 2.846372 1.409468 2.422058 2.434719 0.000000 4.337025 4.407924 7.723773 7.024639 1.553446 6.513662 2.573303 5.085702 3.925344 2.866914 5.178949 0.000000 6.168127 2.986851 8.880598 8.674053 1.560031 5.571668 2.548023 4.497575 3.160158 3.634054 5.145215 2.509982 0.000000 6.183585 2.978224 8.909169 8.698311 1.560298 5.558360 2.550999 4.493229 3.155966 3.646272 5.149624 2.508104 2.556529 0.000000 7.726700 4.530162 6.950798 8.564607 6.509627 1.554156 5.087534 2.575778 3.932148 5.181564 2.865837 7.647302 6.936948 6.921828 0.000000 8.218414 3.147217 8.438266 9.632713 5.590698 1.564631 4.525338 2.568584 3.193938 5.173443 3.650010 6.952581 6.064002 5.476209 2.490799 0.000000 8.230348 3.157660 8.419141 9.630108 5.612143 1.564555 4.541412 2.570981 3.205626 5.183811 3.645799 6.979009 5.513383 6.067420 2.490553 2.581825 0.000000 3.498022 4.241735 4.364984 4.979346 3.905443 3.909362 2.485781 2.487303 2.830477 1.422769 1.421712 4.283856 4.834746 4.847173 4.280934 4.855979 4.856491 0.000000 2.885292 5.700419 2.916638 3.669637 5.133007 5.037110 3.846894 3.785349 4.288477 2.555123 2.463034 5.181559 6.084465 6.103546 5.032888 6.018166 6.011919 1.460056 0.000000 1.828365 6.726324 2.453144 2.394639 5.622538 6.373921 4.599462 5.049525 5.338249 3.192725 3.793275 5.281143 6.617004 6.638334 6.400472 7.310848 7.308990 2.585450 1.369736 0.000000 2.751413 8.130428 1.268758 1.398627 7.116577 7.449291 6.076000 6.265884 6.725939 4.675580 4.911723 6.714788 8.086935 8.112651 7.214327 8.412220 8.403173 3.907083 2.486094 1.495387 0.000000 1.906971 8.853363 3.650676 1.455754 7.053711 8.957078 6.500471 7.545575 7.556314 5.162509 6.391448 6.143646 8.029410 8.048525 9.065306 9.826253 9.833820 5.063938 4.032687 2.668030 2.465041 0.000000 4.124965 10.508954 2.861051 1.464941 9.161511 9.942011 8.325302 8.746929 9.121969 6.917016 7.403369 8.460065 10.122952 10.150795 9.654745 10.882217 10.874602 6.341882 4.961582 3.783882 2.493555 2.522798 0.000000 2.496195 4.559824 5.350123 4.950928 2.747909 5.498516 2.151773 3.941956 3.412018 1.090966 3.425397 2.402879 3.850949 3.868609 6.235409 6.227609 6.239271 2.174558 2.799558 2.937661 4.414913 4.399356 6.415713 0.000000 5.401976 4.636343 4.691993 6.151827 5.491115 2.772481 3.939421 2.167615 3.422106 3.416769 1.093347 6.228713 6.204555 6.208765 2.423569 3.883593 3.871745 2.157912 2.621518 3.983729 4.819625 6.651337 7.287612 4.317226 0.000000 3.837478 4.871092 7.288813 6.494364 2.220332 6.710908 2.863175 5.243439 4.229961 2.828319 5.163112 1.105864 3.500551 2.767236 7.735294 7.052617 7.399881 4.150605 4.887035 4.862809 6.248158 5.590008 7.910427 2.200997 6.158676 0.000000 3.822106 4.876983 7.267999 6.474152 2.220590 6.722377 2.864191 5.249840 4.235237 2.820981 5.164237 1.105871 2.768132 3.499288 7.748936 7.385881 7.092385 4.144572 4.874364 4.845830 6.228047 5.572444 7.887839 2.182317 6.160064 1.795160 0.000000 5.209489 4.990588 8.762784 7.916209 2.176911 7.382447 3.517508 6.025252 4.762884 3.964833 6.233526 1.105348 2.713901 2.709734 8.600412 7.721761 7.749855 5.384829 6.277284 6.311293 7.712725 6.920067 9.322582 3.486066 7.297164 1.784022 1.783714 0.000000 5.829644 3.579734 8.474663 8.240716 2.206769 5.749528 2.801992 4.623887 3.479027 3.574254 5.083335 2.763442 1.106001 3.524416 6.987418 6.497603 5.581223 4.680348 5.803804 6.268295 7.682591 7.617571 9.657166 3.713755 6.088454 3.797446 2.560796 3.087584 0.000000 6.767899 3.848378 9.768891 9.368687 2.195304 6.600579 3.508898 5.561041 4.184463 4.539605 6.212264 2.715341 1.106608 2.783266 8.001877 6.973175 6.505543 5.824343 7.022121 7.434367 8.899125 8.590517 10.810138 4.579629 7.282393 3.739683 3.064819 2.448883 1.790824 0.000000 6.948896 2.296175 9.307543 9.347512 2.211913 5.004038 2.809608 4.189644 2.886385 4.079446 5.095426 3.488369 1.100836 2.822728 6.451779 5.420187 4.764478 5.092104 6.448863 7.166572 8.629758 8.826558 10.794921 4.539199 6.108655 4.380100 3.800618 3.722604 1.792457 1.791986 0.000000 6.967380 2.288273 9.341973 9.375990 2.213290 4.994626 2.817244 4.191163 2.887328 4.095928 5.106668 3.487440 2.820857 1.100653 6.441337 4.735289 5.420215 5.110485 6.473637 7.192529 8.660445 8.848929 10.827213 4.558961 6.119898 3.801035 4.380403 3.717760 3.844646 3.150653 2.640652 0.000000 5.858354 3.563064 8.524217 8.284351 2.207222 5.722143 2.804107 4.611931 3.468217 3.593749 5.086947 2.763420 3.524593 1.106051 6.956430 5.525668 6.486937 4.699567 5.835892 6.305827 7.727927 7.652955 9.707072 3.744954 6.091606 2.561679 3.798239 3.085534 4.380490 3.793864 3.844363 1.792484 0.000000 6.777411 3.845531 9.791610 9.386700 2.194969 6.591754 3.510734 5.558794 4.182944 4.547381 6.215720 2.709677 2.785796 1.106693 7.990546 6.472356 6.983855 5.833046 7.036169 7.449831 8.918764 8.603422 10.831625 4.591149 7.285782 3.060228 3.733887 2.440068 3.793912 2.553839 3.159267 1.791339 1.790567 0.000000 8.832010 5.134120 7.911665 9.615964 7.385631 2.182490 6.033223 3.524245 4.776743 6.239636 3.964759 8.605955 7.714878 7.695440 1.105447 2.692569 2.693174 5.382911 6.123418 7.488047 8.251189 10.155122 10.664814 7.305832 3.504603 8.727172 8.743279 9.518772 7.803590 8.753732 7.115942 7.100169 7.765177 8.738964 0.000000 7.452690 4.976639 6.452675 8.128209 6.698066 2.217683 5.234846 2.858521 4.228301 5.153594 2.818449 7.725627 7.351564 7.019457 1.104815 2.741803 3.484621 4.136185 4.717487 6.051247 6.772957 8.694440 9.169736 6.155534 2.209343 7.654764 7.874814 8.713710 7.454086 8.404293 6.971866 6.615581 6.878480 8.116961 1.783747 0.000000 7.463877 4.980414 6.438278 8.128714 6.710650 2.216865 5.244955 2.860388 4.234394 5.162034 2.816430 7.742710 7.043684 7.349249 1.104769 3.484302 2.739127 4.138450 4.714419 6.052141 6.767904 8.702750 9.166240 6.165064 2.197618 7.880001 7.685857 8.731370 6.919065 8.139284 6.630168 6.970701 7.438868 8.406080 1.783420 1.793820 0.000000 7.921594 3.709714 8.016052 9.219361 5.753241 2.201374 4.636496 2.809257 3.498982 5.097345 3.579418 6.983994 6.483417 5.539951 2.729192 1.104712 3.537447 4.690255 5.726698 6.975477 8.012238 9.450964 10.431028 6.099605 3.734661 6.909114 7.466679 7.792451 6.950018 7.379928 5.981543 4.911145 5.366979 6.570096 3.054213 2.514669 3.763650 0.000000 9.252678 4.022449 9.203795 10.547588 6.624524 2.201269 5.589631 3.526534 4.219004 6.237347 4.549231 8.021180 6.980951 6.473190 2.692633 1.105700 2.801725 5.838813 6.931282 8.255511 9.283098 10.818151 11.751027 7.303028 4.605271 8.149640 8.442147 8.765714 7.399453 7.869796 6.244164 5.655862 6.555250 7.427245 2.420256 3.038134 3.717847 1.791251 0.000000 8.363810 2.514354 9.062763 10.037869 5.077234 2.263512 4.276711 2.886229 2.984599 5.179270 4.144319 6.517220 5.482616 4.758434 3.503759 1.106206 2.926718 5.165354 6.459888 7.680648 8.897720 10.076612 11.353156 6.181120 4.612137 6.680767 7.062547 7.168405 6.063767 6.290649 4.773441 3.893580 4.899653 5.675373 3.725820 3.790425 4.410950 1.771475 1.781215 0.000000 8.372947 2.527784 9.039993 10.031458 5.100415 2.263973 4.292441 2.886708 2.996077 5.187314 4.137763 6.545033 4.796409 5.490432 3.504007 2.929726 1.106403 5.162730 6.450243 7.675189 8.884853 10.080906 11.341491 6.190499 4.599123 7.079555 6.719118 7.198680 4.953329 5.709243 3.925220 4.776655 6.059109 6.306645 3.727990 4.412074 3.787005 3.949160 3.240202 2.847052 0.000000 7.945870 3.728768 7.982873 9.216879 5.793323 2.201525 4.667449 2.815587 3.521083 5.119029 3.574114 7.033326 5.593969 6.504683 2.726560 3.537474 1.104746 4.693953 5.717688 6.974578 7.997903 9.467122 10.419321 6.123771 3.714289 7.503732 6.972784 7.844529 5.441237 6.622164 4.951225 5.996112 6.958752 7.409119 3.051567 3.761191 2.509047 4.374119 3.798217 3.947878 1.771123 0.000000 9.264282 4.027724 9.189211 10.547376 6.640789 2.201207 5.601618 3.528320 4.226515 6.245999 4.547190 8.042697 6.509351 6.974927 2.694896 2.799333 1.105747 5.840332 6.927729 8.255660 9.277285 10.826580 11.746502 7.313026 4.597611 8.449056 8.187479 8.788651 6.613111 7.458829 5.685374 6.234067 7.376623 7.871497 2.423535 3.720571 3.038964 3.797790 2.564214 3.232353 1.781415 1.791315 0.000000 3.812769 6.227001 2.459986 3.921463 6.058490 5.006379 4.665335 4.020443 4.833732 3.499071 2.611030 6.234705 6.950901 6.972267 4.663392 6.032288 6.015235 2.179614 1.101277 2.054847 2.552808 4.623819 5.000634 3.877460 2.290239 5.951502 5.938160 7.336345 6.659157 7.938840 7.200566 7.228436 6.694610 7.955462 5.699228 4.262269 4.248381 5.706770 6.829722 6.643641 6.623679 5.677357 6.817211 0.000000 7.726545 0.986845 8.932189 9.659198 3.857500 2.478283 3.252403 2.518577 1.985594 4.405422 3.910474 5.386033 3.881909 3.874420 4.028722 2.475311 2.474084 4.704545 6.131159 7.268772 8.607586 9.540489 11.043382 5.358536 4.647572 5.816492 5.822447 5.976262 4.400768 4.722620 3.061621 3.055421 4.384659 4.720694 4.462134 4.581457 4.579770 3.254373 3.197987 1.832732 1.831754 3.256014 3.193569 6.507154 0.000000 2.484471 9.352394 4.315013 2.130722 7.427425 9.578721 6.987643 8.151254 8.093430 5.700488 7.037945 6.421881 8.240934 8.534489 9.726394 10.537247 10.323308 5.700866 4.734842 3.410246 3.199778 1.105117 2.853118 4.878253 7.328273 6.000487 5.706410 7.115000 7.716469 8.740881 9.088706 9.368351 8.246371 9.012790 10.815654 9.448574 9.285371 10.246881 11.529714 10.758551 10.523415 9.874069 11.337383 5.336172 10.068043 0.000000 2.484084 9.354118 4.314048 2.130912 7.434524 9.568012 6.989541 8.144475 8.092217 5.701393 7.029709 6.429633 8.526103 8.267954 9.708778 10.303594 10.538062 5.696471 4.730246 3.407737 3.198791 1.105050 2.857844 4.883920 7.316355 5.729402 5.990468 7.125888 8.221725 9.013211 9.356579 9.118273 7.758155 8.764423 10.796438 9.255809 9.439732 9.842253 11.314447 10.511695 10.761124 10.257101 11.528432 5.330809 10.068559 1.811286 0.000000 4.545221 11.063170 3.615864 2.131937 9.611746 10.579011 8.846822 9.364619 9.691024 7.452862 8.041954 8.833486 10.674758 10.484303 10.316348 11.405639 11.602092 6.952271 5.612147 4.409481 3.224945 2.841146 1.106917 6.893903 7.954973 8.173375 8.346886 9.648117 10.287526 11.312067 11.379949 11.200732 9.946521 11.127899 11.327101 9.750846 9.913294 10.872488 12.291915 11.847526 12.052403 11.220936 12.475595 5.694876 11.622516 3.271913 2.733708 0.000000 4.755206 10.636593 2.350529 2.076306 9.569173 9.755223 8.584707 8.686217 9.228676 7.179723 7.296972 9.023308 10.520618 10.552035 9.301072 10.717770 10.701934 6.401106 4.954455 3.987306 2.515038 3.415423 1.102718 6.832636 7.020072 8.497816 8.473378 9.951204 10.053499 11.286816 11.104112 11.140630 10.109109 11.311908 10.259057 8.783630 8.773117 10.253740 11.516760 11.285522 11.265522 10.226906 11.504937 4.748915 11.084035 3.814190 3.819905 1.801321 0.000000 4.538753 11.055093 3.619731 2.131364 9.598265 10.584467 8.838365 9.365591 9.685841 7.445668 8.044986 8.819292 10.441523 10.686486 10.330153 11.611502 11.404057 6.950949 5.612405 4.407508 3.225445 2.836062 1.106954 6.882732 7.963091 8.356152 8.138027 9.631092 9.882709 11.088852 11.154197 11.396358 10.321887 11.314851 11.342923 9.930753 9.765068 11.233897 12.485200 12.060565 11.836572 10.869816 12.296264 5.698116 11.615949 2.722591 3.271677 1.800861 1.801599 0.000000 C19H27NO2S 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 0 306.2737999999998 AuxInfo=1/0/N:12,13,14,15,16,17,23,10,11,19,22,18,7,8,20,9,21,5,6,4,2,3,1/E:(1,2,3,4,5,6)(8,9)(13,14)(18,19)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:50SOO1NCCC3C3C3C3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s2s7s8;s7;s8;s5;s5;s5;s6;s6;s6;s10s11;s18;s1s19;s3s4s20;s1s4;s4;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s2;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3464578 0.1298139 0.0988380 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= 19306 NPrTT= 95829 LenC2= 16247 LenP2D= 49353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.42D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 281 281 281 281 282 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1341.54981310483 -1341.00462672947 0.545186375366 -1341.68131737903 -0.676690649567 -1341.97844470924 -0.297127330203 -1342.08698152961 -0.108536820371 -1342.14447448268 -0.057492953068 -1342.14740170640 -0.002927223725 -1342.14839332498 -0.000991618577 -1342.14848955467 -0.000096229696 -1342.14849388370 -0.000004329027 -1342.14872542305 -0.000231539346 -1342.14872909968 -0.000003676633 -1342.14872599867 0.000003101009 -1342.14873116668 -0.000005168006 -1342.14873136974 -0.000000203063 -1342.14873138035 -0.000000010610 -1342.14873138070 -0.000000000353 -1342.14873138080 -0.000000000095 -1342.14873138077 0.000000000027 -1342.14873138 19 1.336208647762e+03 -7.330521416694e+03 2.558264916022e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278434 IEndB= 278434 NGot= 402653184 MDV= 402476947 LenX= 402476947 LenY= 402391242 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= 402652388 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= 730000000 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= 1.82D-14 1.00D-09 XBig12= 1.21D+03 2.98D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.91D+02 3.54D+00. 150 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.09D+00 1.35D-01. 150 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 5.27D-04 2.20D-03. 89 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 6.34D-08 3.10D-05. 11 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 9.59D-12 4.31D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 3.93D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 702 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.999 10.897 260.962 -0.247 -0.377 148.329 748.831 27.549 498.191 -1.096 -1.442 239.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8612.100S Tue Jul 4 23:29:02 2017 -88.10356 -18.79116 -18.73173 -14.04366 -10.00276 -9.97582 -9.96493 -9.93692 -9.93660 -9.93349 -9.91519 -9.91228 -9.90990 -9.90901 -9.90722 -9.90024 -9.89778 -9.89743 -9.89703 -9.89102 -9.87357 -9.86611 -9.86599 -7.70468 -5.72758 -5.72344 -5.71371 -0.97135 -0.94776 -0.87386 -0.78537 -0.75759 -0.75077 -0.72733 -0.69785 -0.66916 -0.66229 -0.64675 -0.63118 -0.62590 -0.62134 -0.60408 -0.60008 -0.56780 -0.55497 -0.52861 -0.50907 -0.49646 -0.47529 -0.47070 -0.45228 -0.44691 -0.43229 -0.42173 -0.41098 -0.40389 -0.40179 -0.39080 -0.38836 -0.38207 -0.37895 -0.37182 -0.36922 -0.36368 -0.35619 -0.34969 -0.34620 -0.34554 -0.34388 -0.33622 -0.33003 -0.32658 -0.32215 -0.31960 -0.31160 -0.30924 -0.30714 -0.30335 -0.29699 -0.29572 -0.28970 -0.27885 -0.27043 -0.26305 -0.26038 -0.21617 -0.21528 -0.21146 -0.20898 -0.17112 -0.07566 -0.03082 -0.02318 -0.00617 0.01511 0.03209 0.05106 0.07830 0.08529 0.09325 0.09808 0.09896 0.10036 0.10134 0.10825 0.11778 0.12060 0.12086 0.12995 0.13205 0.13851 0.14210 0.14616 0.14731 0.15425 0.15636 0.15999 0.16164 0.16442 0.16900 0.17131 0.17471 0.18038 0.18454 0.18575 0.18884 0.19555 0.19681 0.19978 0.20189 0.20842 0.21715 0.21942 0.22131 0.22534 0.22835 0.23996 0.24936 0.25157 0.25544 0.25731 0.26346 0.27174 0.27503 0.28067 0.28355 0.29027 0.29179 0.29432 0.30162 0.30654 0.30698 0.30763 0.32464 0.32928 0.33652 0.33918 0.34318 0.34598 0.34745 0.35788 0.36872 0.36940 0.37654 0.37780 0.38164 0.39336 0.39368 0.39835 0.40267 0.40406 0.41261 0.41657 0.42074 0.43243 0.44232 0.45254 0.45420 0.46044 0.46883 0.47136 0.47967 0.48873 0.51688 0.51713 0.52448 0.52943 0.53633 0.54293 0.55592 0.56950 0.57124 0.57888 0.59727 0.61930 0.62188 0.62523 0.63941 0.63984 0.64247 0.67018 0.67152 0.69101 0.70859 0.73341 0.75555 0.76868 0.78239 0.79175 0.79288 0.82004 0.82927 0.84458 0.85876 0.87756 0.90363 0.91669 0.92724 0.93678 0.95112 0.97452 0.97624 0.97913 0.99523 1.00745 1.02321 1.03109 1.04344 1.04461 1.06114 1.06374 1.07797 1.08574 1.09234 1.10063 1.10114 1.11387 1.12272 1.13089 1.14554 1.14677 1.15628 1.16123 1.17170 1.17191 1.18797 1.19584 1.20305 1.20898 1.22240 1.23865 1.24495 1.26951 1.28240 1.28873 1.30696 1.31331 1.37487 1.37685 1.39089 1.43951 1.51588 1.55547 1.69433 1.77975 5.11370 5.16114 5.28953 7.51032 22.32599 22.47543 22.50259 22.54407 22.56033 22.57552 22.59585 22.61785 22.63291 22.64671 22.65183 22.65921 22.66486 22.70333 22.72458 22.74671 22.77948 22.79421 22.84542 31.48422 41.54813 41.56168 191.77729 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.149888 -0.419942 -0.274674 -0.159578 0.145542 0.077033 0.353034 0.400559 -0.117088 -0.589857 -0.670578 -0.752323 -0.731022 -0.731664 -0.749450 -0.696649 -0.696377 0.597938 -0.270329 -0.333732 0.290273 -0.592489 -0.613214 0.259007 0.259383 0.219687 0.219045 0.218260 0.211674 0.202163 0.260584 0.261050 0.211603 0.201953 0.220465 0.225332 0.224542 0.237291 0.217301 0.202557 0.202587 0.237186 0.217627 0.266952 0.337908 0.267979 0.268389 0.226974 0.280569 0.226629 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 S O O N C C C C C C C C C C C C C C C C C C C 0.149888 -0.082034 -0.274674 -0.159578 0.145542 0.077033 0.353034 0.400559 -0.117088 -0.330850 -0.411195 -0.095331 -0.056601 -0.057057 -0.079111 -0.039499 -0.038977 0.597938 -0.003377 -0.333732 0.290273 -0.056121 0.120958 0.00000 -7.82273142e-02 3.11612679e-01 -1.42479208e-02 4.05999209e+02 1.08972202e+01 2.60962006e+02 -2.47450247e-01 -3.77270579e-01 1.48329327e+02 -11.8990 -0.0014 -0.0005 0.0011 3.6630 7.3694 13.8425 32.8433 47.7968 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 12.1890 32.1529 47.4178 58.8057 66.3423 70.7100 89.3764 124.4235 139.9748 151.6209 152.3176 153.1887 154.0040 180.3835 199.1423 200.9831 201.9825 231.9636 238.2581 260.1169 284.5357 290.0864 305.1118 307.8999 311.0550 334.4262 335.9517 342.6904 346.9719 377.4874 377.8547 395.1566 402.0738 430.9626 432.2396 440.6362 462.6394 470.3804 506.8424 517.3524 573.0742 581.5126 618.9258 635.0852 651.8348 678.7255 705.3572 710.9505 749.4549 771.9943 785.5125 803.2791 879.4245 886.4093 890.0200 891.6137 915.8220 921.6837 922.3379 928.4919 931.4572 947.3332 947.5093 950.0314 975.3677 1019.0029 1022.7324 1025.5485 1026.3794 1030.8776 1102.8366 1108.1851 1117.8084 1144.3511 1169.3686 1196.2420 1200.3301 1203.0356 1206.9784 1211.4309 1227.1822 1241.6814 1254.0512 1259.0638 1294.8453 1302.6612 1326.2357 1369.7606 1373.2650 1374.4489 1380.0647 1384.3384 1389.8211 1400.2339 1413.0085 1417.3821 1427.8945 1439.6230 1457.2834 1457.5473 1467.2867 1469.5115 1474.4572 1475.3275 1476.5993 1478.4715 1478.5418 1488.5805 1491.9439 1493.0907 1496.5885 1502.8103 1507.6788 1582.9204 1595.7015 1606.9705 1631.1000 2965.2473 2971.9369 2974.1905 2976.0949 2976.7528 2980.2745 2981.8483 2990.0553 3044.1695 3049.5530 3058.7998 3061.2102 3063.1001 3064.2858 3071.0647 3074.2526 3074.7374 3077.5665 3083.2817 3083.7582 3084.3991 3098.2092 3111.3562 3114.8242 3159.5746 3176.2419 3596.1015 4.5115 4.3182 3.6415 4.8202 2.7433 3.8005 3.0229 3.9922 3.5797 1.7294 1.3833 2.6179 1.4657 1.3124 1.5576 2.8298 1.8882 3.8562 1.2124 1.9727 3.5337 1.6980 2.8841 2.9292 2.8729 1.1131 4.3943 1.5740 1.2830 3.4035 2.4179 2.7212 2.1663 4.2193 4.0371 3.3680 13.5246 4.2967 3.2063 3.1178 4.2676 4.7873 3.9753 3.0865 6.1241 5.0302 8.3970 5.7782 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