Gaussian 09 GINC-KIMIK2069 CBGUSER 000266878 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 394.2927999999997 0 1 AuxInfo=1/0/N:26,29,28,18,21,16,17,22,23,19,20,10,9,24,27,25,11,15,12,14,13,8,7,6,4,5,3,2,1/E:(8,9)(10,11)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1,26.1/rA:50SOOO1O1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s8;s9;s10;s11;s2s8;s3s12s13;s1;s11;s12;s16;s15;s15;s17s18;s19;s20;s22s23;s2s6;s24;s3s7;s25;s27;s9;s9;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25905.inp" -scrdir="/scratch/" chk=000266878.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266878 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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 1 1 1 1 2 2 3 3 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 26 26 26 27 28 28 28 29 29 29 4 5 8 15 13 25 14 27 25 27 9 13 10 30 31 11 32 33 12 16 14 17 14 19 20 18 34 21 35 21 36 22 37 23 38 39 24 40 24 41 26 28 42 43 44 29 45 46 47 48 49 50 1.4481 1.4513 1.7433 1.7153 1.3998 1.4254 1.4084 1.4021 1.1959 1.199 1.4937 1.4014 1.5344 1.1155 1.1193 1.5009 1.1089 1.1162 1.4107 1.4022 1.4619 1.406 1.3593 1.4022 1.3998 1.3963 1.0884 1.3946 1.0901 1.3996 1.0885 1.393 1.0977 1.3945 1.0988 1.088 1.4072 1.0886 1.4057 1.0885 1.4911 1.4805 1.0993 1.0993 1.1019 1.4903 1.116 1.0981 1.0995 1.1013 1.101 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 13 14 1 1 9 8 8 8 10 10 30 9 9 9 11 11 32 10 10 12 11 11 14 2 2 8 3 3 12 1 1 19 11 11 18 12 12 21 16 16 21 15 15 22 15 15 23 17 17 18 19 19 24 20 20 24 22 22 23 2 2 6 24 24 24 42 42 43 3 3 7 25 25 25 45 45 46 27 27 27 48 48 49 1 1 1 1 1 1 2 3 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 5 8 15 8 15 15 25 27 9 13 13 10 30 31 30 31 31 11 32 33 32 33 33 12 16 16 14 17 17 8 14 14 12 13 13 19 20 20 18 34 34 21 35 35 21 36 36 22 37 37 23 38 38 18 39 39 24 40 40 24 41 41 23 26 26 6 28 28 42 43 44 43 44 44 7 29 29 45 46 47 46 47 47 48 49 50 49 50 50 118.7996 108.9811 110.7328 103.6382 109.2903 104.2021 120.4512 118.355 118.5094 120.1055 121.1709 113.4393 108.1976 108.0998 109.9558 109.7341 107.2051 110.8117 109.2771 110.8433 111.356 109.8182 104.5745 119.8718 120.6357 119.4876 120.8579 119.6984 119.4374 108.6647 120.0723 130.7276 116.5649 114.7789 128.6001 119.2485 121.1458 119.6028 120.3968 119.8853 119.7166 120.2997 119.1944 120.5058 120.1437 119.9037 119.9525 120.3701 119.8937 119.7355 120.3468 120.0316 119.6208 119.9733 120.0098 120.0167 120.0785 119.8919 120.0296 120.1244 119.8106 120.0645 119.477 120.2102 120.3085 120.7411 106.8817 132.3698 112.602 112.5773 110.6641 106.8423 106.9173 106.8871 123.3118 106.675 130.01 108.5129 113.0631 111.36 106.8332 107.726 109.1087 112.5862 110.6281 110.3498 107.9714 107.876 107.2316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 15 15 4 4 5 5 8 8 25 25 13 13 27 27 14 14 1 1 1 13 13 13 1 1 9 9 8 8 8 30 30 30 31 31 31 9 9 32 32 33 33 10 10 16 16 10 10 12 12 11 11 17 17 11 11 14 14 2 2 8 8 1 1 20 20 1 1 19 19 11 11 34 34 12 12 35 35 16 16 36 36 15 15 37 37 15 15 38 38 19 19 40 40 20 20 41 41 22 22 22 23 23 23 2 2 2 6 6 6 3 3 3 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 8 8 8 8 8 8 15 15 15 15 15 15 13 13 25 25 14 14 27 27 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 9 13 9 13 9 13 19 20 19 20 19 20 8 14 6 28 12 13 7 29 10 30 31 10 30 31 2 14 2 14 11 32 33 11 32 33 11 32 33 12 16 12 16 12 16 14 17 14 17 18 34 18 34 3 13 3 13 21 35 21 35 3 12 3 12 22 37 22 37 23 38 23 38 21 36 21 36 18 39 18 39 17 39 17 39 24 40 24 40 24 41 24 41 23 26 23 26 22 26 22 26 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 50 130.9786 -43.7654 3.5563 -171.1877 -110.7781 74.4779 -136.5705 42.799 -3.865 175.5045 106.3943 -74.2362 98.4246 -89.0959 8.5826 -172.2938 -68.522 113.9666 2.6659 -177.9314 -151.2658 86.4514 -29.3354 23.4198 -98.863 145.3502 10.1247 -161.2797 -164.4769 24.1187 -81.0852 155.8451 41.1107 40.2166 -82.8531 162.4125 157.8994 34.8297 -79.9047 66.3488 -112.8458 -171.7915 9.014 -56.4435 124.362 1.737 -179.1816 -179.0592 0.0222 179.3054 -1.1014 0.1078 179.701 148.083 -34.8084 -31.0007 146.1079 -0.0123 -179.9743 179.0821 -0.8798 3.8674 -173.2843 174.4501 -2.7016 179.3963 -0.3143 0.017 -179.6937 -179.4022 0.9217 -0.0349 -179.7111 -0.2481 179.6413 -179.8419 0.0475 -0.1269 -179.9469 179.8346 0.0146 0.2571 -179.9229 -179.6323 0.1878 0.1136 -179.8669 179.8247 -0.1557 -0.0778 -179.8348 179.5996 -0.1573 -0.2247 -179.4749 179.7557 0.5055 0.2069 179.4564 179.9633 -0.7873 -151.2583 -30.3954 89.1456 29.4977 150.3607 -90.0983 76.8067 -41.5192 -164.7873 -104.2128 137.4613 14.1932 -2.1294 -123.0368 118.4593 177.2189 56.3115 -62.1923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 300 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= 20671 LenP2D= 62444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.48D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00289 0.00682 0.00860 0.00885 0.00993 0.01082 0.01265 0.01494 0.01556 0.01562 0.01677 0.01771 0.01813 0.01893 0.01991 0.02028 0.02075 0.02075 0.02083 0.02085 0.02105 0.02114 0.02119 0.02121 0.02133 0.02135 0.02148 0.02179 0.02254 0.02439 0.02766 0.03269 0.03805 0.04450 0.04670 0.05215 0.05435 0.06021 0.07155 0.07280 0.07325 0.07398 0.07652 0.07818 0.07979 0.08985 0.09596 0.09998 0.10421 0.11219 0.12683 0.14146 0.15640 0.15963 0.15975 0.15994 0.15995 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16009 0.16011 0.16066 0.16158 0.16542 0.16795 0.16904 0.18405 0.19229 0.20685 0.21579 0.22002 0.22017 0.22665 0.23032 0.23598 0.23721 0.24294 0.24506 0.24774 0.24856 0.24945 0.25014 0.25091 0.25313 0.26125 0.27129 0.27926 0.28146 0.28877 0.31238 0.31700 0.31967 0.31985 0.32063 0.32267 0.32773 0.33397 0.33475 0.33503 0.33545 0.33619 0.33679 0.33751 0.33760 0.33869 0.33907 0.33947 0.34120 0.34673 0.34818 0.34982 0.34994 0.34996 0.35021 0.35082 0.35824 0.36773 0.40195 0.41364 0.41467 0.41828 0.42636 0.43488 0.44254 0.44736 0.44985 0.45101 0.45667 0.45747 0.45792 0.45984 0.46399 0.48904 0.51066 0.56541 0.63072 0.95407 1.01696 1.06597 RFO step: Lambda=-2.36413837D-07. 1 2 3 0.00219752 0.00000226 0.00000000 0.00000134 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 3.08149 3.10405 4.14152 3.57357 2.71011 2.72640 2.69481 2.71471 2.34148 2.34498 2.79703 2.57712 2.91614 2.10129 2.09183 2.86800 2.08894 2.09425 2.70105 2.67016 2.77921 2.69009 2.62950 2.65456 2.65417 2.67235 2.07174 2.66096 2.06974 2.67202 2.07018 2.66705 2.06867 2.66860 2.06662 2.06976 2.68495 2.07129 2.68392 2.07118 2.86791 2.84509 2.08590 2.08600 2.09248 2.85262 2.09154 2.08406 2.07766 2.07651 2.08511 2.08687 2.11324 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-2.03546 -3.00645 0.07082 -0.96028 2.11699 -0.08037 3.05874 3.12413 -0.01995 -3.07439 0.04742 0.00391 3.12571 2.58955 -0.63555 -0.54958 2.50850 0.02167 3.13892 -3.12233 -0.00508 0.19945 -2.85872 -3.09347 0.13153 3.13010 0.00932 -0.00874 -3.12951 -3.13212 0.00657 0.00670 -3.13780 0.01086 3.13965 -3.11081 0.01798 -0.00684 3.13405 -3.12379 0.01711 -0.00938 3.13291 -3.13813 0.00416 0.00480 -3.13359 3.12527 -0.01312 -0.00066 -3.14040 -3.13931 0.00414 0.00076 -3.11688 3.13913 0.02150 -0.00289 3.11472 3.13684 -0.02873 -2.65147 -0.53521 1.54779 0.51455 2.63081 -1.56938 1.27440 -0.77525 -2.91637 -1.86818 2.36535 0.22423 -0.10942 -2.24210 1.99877 3.05286 0.92018 -1.12214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000019 0.009367 0.002197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.826925e-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 1 1 1 1 2 2 3 3 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 26 26 26 27 28 28 28 29 29 29 4 5 8 15 13 25 14 27 25 27 9 13 10 30 31 11 32 33 12 16 14 17 14 19 20 18 34 21 35 21 36 22 37 23 38 39 24 40 24 41 26 28 42 43 44 29 45 46 47 48 49 50 1.6307 1.6426 2.1916 1.8911 1.4341 1.4427 1.426 1.4366 1.2391 1.2409 1.4801 1.3638 1.5432 1.112 1.1069 1.5177 1.1054 1.1082 1.4293 1.413 1.4707 1.4235 1.3915 1.4047 1.4045 1.4141 1.0963 1.4081 1.0953 1.414 1.0955 1.4113 1.0947 1.4122 1.0936 1.0953 1.4208 1.0961 1.4203 1.096 1.5176 1.5056 1.1038 1.1039 1.1073 1.5095 1.1068 1.1028 1.0995 1.0988 1.1034 1.1043 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-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 4 4 4 5 5 8 13 14 1 1 9 8 8 8 10 10 30 9 9 9 11 11 32 10 10 12 11 11 14 2 2 8 3 3 12 1 1 19 11 11 18 12 12 21 16 16 21 15 15 22 15 15 23 17 17 18 19 19 24 20 20 24 22 22 23 2 2 6 24 24 24 42 42 43 3 3 7 25 25 25 45 45 46 27 27 27 48 48 49 1 1 1 1 1 1 2 3 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 5 8 15 8 15 15 25 27 9 13 13 10 30 31 30 31 31 11 32 33 32 33 33 12 16 16 14 17 17 8 14 14 12 13 13 19 20 20 18 34 34 21 35 35 21 36 36 22 37 37 23 38 38 18 39 39 24 40 40 24 41 41 23 26 26 6 28 28 42 43 44 43 44 44 7 29 29 45 46 47 46 47 47 48 49 50 49 50 50 121.08 107.7254 108.3025 105.1423 106.9894 106.8054 117.3559 117.9202 107.603 108.3993 126.3071 115.3738 108.4761 106.0274 111.0208 109.2198 106.2284 114.6368 107.2008 108.5087 109.7384 109.3657 107.112 120.2942 120.923 118.6832 121.7276 119.6933 118.5789 112.2177 116.6405 130.6622 116.7379 116.6373 126.4667 117.9884 118.5991 123.4123 121.4305 118.9423 119.6176 120.7578 118.9991 120.2283 119.7159 119.9884 120.2916 117.7377 120.4346 121.8166 117.6666 120.5814 121.7518 119.706 119.9953 120.2986 121.2018 119.2166 119.5814 121.2532 119.188 119.5588 118.7268 120.5909 120.6679 122.4948 109.0754 128.4299 111.6343 111.6132 110.7099 108.2129 107.2453 107.2146 122.7403 109.7005 127.5485 107.7605 110.7502 110.3006 107.5912 109.8289 110.5274 111.4103 109.3904 109.0332 110.2724 109.3707 107.264 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 15 15 4 4 5 5 8 8 25 25 13 13 27 27 14 14 1 1 1 13 13 13 1 1 9 9 8 8 8 30 30 30 31 31 31 9 9 32 32 33 33 10 10 16 16 10 10 12 12 11 11 17 17 11 11 14 14 2 2 8 8 1 1 20 20 1 1 19 19 11 11 34 34 12 12 35 35 16 16 36 36 15 15 37 37 15 15 38 38 19 19 40 40 20 20 41 41 22 22 22 23 23 23 2 2 2 6 6 6 3 3 3 7 7 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 8 8 8 8 8 8 15 15 15 15 15 15 13 13 25 25 14 14 27 27 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 9 13 9 13 9 13 19 20 19 20 19 20 8 14 6 28 12 13 7 29 10 30 31 10 30 31 2 14 2 14 11 32 33 11 32 33 11 32 33 12 16 12 16 12 16 14 17 14 17 18 34 18 34 3 13 3 13 21 35 21 35 3 12 3 12 22 37 22 37 23 38 23 38 21 36 21 36 18 39 18 39 17 39 17 39 24 40 24 40 24 41 24 41 23 26 23 26 22 26 22 26 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 133.1011 -87.4164 2.7137 142.1962 -110.7357 28.7468 -148.983 30.8563 -16.9459 162.8934 95.2391 -84.9216 56.4728 -130.6168 26.0729 -153.9539 -68.898 115.373 -3.7454 177.3592 137.0527 11.8094 -101.9286 6.9587 -118.2847 127.9773 67.9821 -103.6557 -162.2328 26.1293 -65.6752 172.2573 56.8881 58.2427 -63.8248 -179.194 175.0527 52.9853 -62.3839 67.0661 -116.6111 -172.2567 4.0661 -55.0327 121.2901 -4.5752 175.2719 179.0205 -1.1324 -176.164 2.7074 0.2169 179.0882 148.313 -36.4351 -31.5357 143.7161 1.2335 179.8413 -178.9146 -0.3068 11.4439 -163.8121 -177.2191 7.5249 179.3353 0.5271 -0.4957 -179.3039 -179.4519 0.393 0.3781 -179.777 0.6227 179.8942 -178.2411 1.0303 -0.3905 179.5644 -178.9812 0.9736 -0.535 179.5104 -179.8041 0.2412 0.2719 -179.5501 179.0626 -0.7595 -0.0335 -179.9253 -179.8764 0.2318 0.0453 -178.5812 179.8667 1.2402 -0.1683 178.4571 179.7231 -1.6515 -151.8625 -30.6107 88.7371 29.5378 150.7896 -89.8626 73.0611 -44.3722 -167.0535 -106.9677 135.599 12.9177 -6.0609 -128.2391 114.7452 175.1109 52.9328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 394.2927999999997 AuxInfo=1/0/N:26,29,28,18,21,16,17,22,23,19,20,10,9,24,27,25,11,15,12,14,13,8,7,6,4,5,3,2,1/E:(8,9)(10,11)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1,26.1/rA:50SOOO1O1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s8;s9;s10;s11;s2s8;s3s12s13;s1;s11;s12;s16;s15;s15;s17s18;s19;s20;s22s23;s2s6;s24;s3s7;s25;s27;s9;s9;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.741317 0.000000 4.979797 2.653156 0.000000 1.448101 2.482466 5.067806 0.000000 1.451335 4.106195 6.148015 2.495662 0.000000 4.083313 2.281396 3.371900 3.356363 5.114201 0.000000 6.278504 4.180992 2.291255 6.239019 7.207805 3.547006 0.000000 1.743301 2.275790 3.697094 2.603517 2.517662 3.499628 4.811065 0.000000 2.784973 3.679186 4.488283 3.811073 2.801448 4.455618 5.140043 1.493715 0.000000 4.090396 4.176169 4.208921 4.827167 4.218478 4.373027 4.203624 2.531558 1.534363 0.000000 4.926237 4.491294 3.683628 5.724490 5.267574 4.970085 3.758301 3.214944 2.498712 1.500933 0.000000 4.880926 3.789337 2.441767 5.542251 5.577373 4.554129 3.051325 3.187139 3.114677 2.520333 1.410710 0.000000 2.730219 1.399823 2.331477 3.075313 3.822869 2.757037 3.670466 1.401449 2.522352 2.885710 3.111993 2.542467 0.000000 4.034979 2.390386 1.408382 4.424393 5.024029 3.335146 2.740234 2.509466 3.108668 2.908723 2.498564 1.461900 1.359254 0.000000 1.715320 3.239581 5.251210 2.607299 2.587187 5.191863 7.016111 2.729236 3.783438 5.146834 5.597569 5.284112 3.372883 4.470051 0.000000 6.142878 5.872729 4.821611 7.047110 6.301617 6.319276 4.656363 4.493218 3.532301 2.522641 1.402162 2.429709 4.489518 3.775482 6.719825 0.000000 6.072707 4.794469 2.861042 6.754004 6.811507 5.666120 3.486931 4.456318 4.399479 3.809782 2.435616 1.405986 3.713851 2.476752 6.197918 2.797477 0.000000 7.118305 6.556837 5.039412 8.025259 7.408819 7.151733 4.945636 5.459369 4.698570 3.806028 2.428367 2.803169 5.234079 4.264846 7.452522 1.396295 2.419487 0.000000 2.694257 4.601017 6.402621 3.771446 2.884945 6.520761 8.163550 3.676776 4.331306 5.806099 6.226831 6.072070 4.529843 5.512365 1.402236 7.160501 6.893393 7.863270 0.000000 2.717652 2.960932 4.801920 3.098805 3.886294 5.135453 6.821505 3.378055 4.651691 5.807462 6.016198 5.374990 3.456001 4.377877 1.399818 7.185901 6.097134 7.733326 2.421779 0.000000 7.087883 6.102779 4.227477 7.898262 7.630833 6.873760 4.440424 5.444324 5.051599 4.309439 2.808589 2.429041 4.921137 3.759577 7.221955 2.423030 1.394601 1.399557 7.741793 7.249795 0.000000 3.994017 5.482452 7.059744 4.937099 4.274871 7.574743 9.013683 4.844608 5.515765 6.930551 7.139095 6.834497 5.491665 6.317153 2.425229 7.984640 7.438619 8.502660 1.392975 2.798031 8.249757 0.000000 4.010707 4.197771 5.643711 4.443840 5.008461 6.417943 7.815431 4.621983 5.772242 6.932411 6.956029 6.221699 4.643420 5.353036 2.424131 8.007878 6.705024 8.382430 2.797070 1.394455 7.788434 2.429556 0.000000 4.522320 5.324606 6.731911 5.218656 5.173083 7.538481 8.863337 5.242013 6.148672 7.438044 7.474210 6.906111 5.545566 6.253369 2.807186 8.382829 7.354630 8.750834 2.425960 2.426519 8.274009 1.407163 1.405688 0.000000 3.490173 1.425450 3.256958 2.669644 4.732285 1.195884 4.152107 3.218657 4.477767 4.741867 5.252656 4.663778 2.452334 3.272136 4.328461 6.648081 5.713499 7.411774 5.710973 4.093754 7.011929 6.665453 5.341407 6.517588 0.000000 6.013324 6.653719 7.825812 6.668954 6.619946 8.895431 10.033102 6.676034 7.533757 8.783050 8.684865 8.045318 6.892730 7.467235 4.298259 9.496187 8.305244 9.713160 3.791341 3.792805 9.149326 2.512981 2.512951 1.491111 7.842847 0.000000 6.020804 3.624490 1.402071 5.940124 7.123871 3.460079 1.198990 4.681238 5.296435 4.659487 4.137099 3.081061 3.357529 2.413503 6.515057 5.141578 3.367979 5.311021 7.703903 6.108091 4.546999 8.428030 6.994743 8.117103 3.738905 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4.835473 5.576818 5.153347 2.517384 3.750973 1.788453 0.000000 6.662354 7.427894 7.118488 7.217271 7.228499 9.764279 9.256182 7.886729 8.668251 9.078713 8.099050 7.142352 7.408707 7.120364 4.808664 8.425150 6.529209 7.904007 4.340072 4.346672 6.949123 3.072731 3.081411 2.172062 8.733522 1.107291 8.324215 8.783030 8.486937 8.293402 9.639879 9.896254 9.617461 9.304778 5.979265 8.443513 5.182997 5.193539 6.780911 3.177886 3.194918 1.780220 1.779914 0.000000 3.836545 2.736875 5.365843 2.705205 5.304517 3.078917 6.880081 3.901773 5.248636 6.350638 6.900208 6.375311 3.866387 5.087683 4.643821 8.241075 7.372321 9.025285 6.031940 4.252921 8.639091 6.925765 5.466790 6.707291 2.123274 8.016348 6.356111 1.106793 6.974387 5.715251 5.288932 7.240470 6.200009 8.812314 7.288705 10.074626 6.550978 3.283270 9.450965 7.988840 5.627264 8.022058 8.806494 8.467445 0.000000 4.856643 2.553213 4.640206 4.067717 6.464284 3.247458 6.212048 4.577310 6.017342 6.794668 7.105113 6.284762 3.979413 4.853003 5.109169 8.470923 7.088114 9.076551 6.456494 4.339854 8.459034 7.074990 5.240858 6.571802 2.158587 7.687941 5.487423 1.102839 5.768002 6.616507 6.238192 7.802142 6.475024 9.194722 6.778955 10.161377 7.159322 3.328820 9.162222 8.151131 5.123883 7.456341 8.489043 8.238227 1.782986 0.000000 5.378894 3.350467 5.665072 4.431845 6.812954 2.667355 6.740943 4.812465 6.066966 6.925160 7.591884 7.050706 4.564760 5.651875 6.178897 8.995747 8.087064 9.822554 7.535616 5.712202 9.415635 8.377286 6.804638 8.077715 2.150369 9.305175 6.304325 1.099451 6.759756 6.774332 5.961709 7.798958 6.488319 9.558459 7.963901 10.900563 8.051601 4.729411 10.240253 9.434377 6.821321 9.161469 10.066361 9.850046 1.805363 1.809806 0.000000 7.091743 4.445427 2.420690 7.564251 8.386079 5.753023 3.336551 6.046871 6.972838 6.589851 5.956605 4.638373 4.685442 3.843444 6.320966 6.897833 4.480201 6.799580 6.853930 5.674275 5.690317 6.773741 5.589945 6.174221 5.293840 6.637958 2.167301 5.957872 1.098840 7.626005 7.714646 7.604578 6.145253 7.906706 3.692022 7.755403 7.579034 5.595734 5.956044 7.451564 5.424680 6.074542 6.886563 7.640954 6.686335 5.382799 6.619363 0.000000 8.160112 5.612401 3.197699 8.833783 9.271393 6.523430 2.782962 6.795052 7.416980 6.668096 5.966173 4.833814 5.508280 4.431261 7.506404 6.699195 4.552098 6.512070 7.849955 7.099590 5.497586 7.788337 7.037975 7.396559 6.368312 7.802161 2.145269 7.278645 1.103394 8.128106 8.134713 7.539398 6.117944 7.643884 3.954926 7.356914 8.411214 7.129179 5.695765 8.305709 7.007624 7.309076 7.830878 8.869587 8.054373 6.866472 7.853247 1.806964 0.000000 7.811494 4.816922 3.105173 8.198364 9.093832 5.359953 2.838215 6.359340 7.175369 6.662004 6.323695 5.241888 5.068539 4.376728 7.428758 7.335091 5.392841 7.452620 8.071718 6.904607 6.562511 8.212843 7.081110 7.752420 5.245316 8.353636 2.141384 6.033609 1.104322 8.020039 7.724722 7.597666 5.950990 8.221306 4.872267 8.410001 8.677944 6.663636 6.965996 8.913677 6.970384 7.840006 8.596638 9.356536 6.943723 5.630688 6.445724 1.797760 1.777708 0.000000 0.1644203 0.1562706 0.1300197 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= 325 325 325 325 325 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 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= 21071 LenP2D= 63722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.68D-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= 324 325 326 326 326 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1714.11281586045 -1713.28655886635 0.826256994103 -1713.12485573610 0.161703130241 -1714.56411984107 -1.439264104968 -1714.87619392323 -0.312074082154 -1714.96100543149 -0.084811508267 -1714.98780696019 -0.026801528700 -1714.99261113687 -0.004804176676 -1714.99298823965 -0.000377102778 -1714.99304118141 -0.000052941758 -1714.99305186478 -0.000010683378 -1714.99301343995 0.000038424834 -1714.99301996572 -0.000006525768 -1714.99301463336 0.000005332356 -1714.99302251997 -0.000007886611 -1714.99302274588 -0.000000225911 -1714.99302275293 -0.000000007041 -1714.99302275353 -0.000000000600 -1714.99302275356 -0.000000000030 -1714.99302275364 -0.000000000080 -1714.99302275 20 1.710265259144e+03 -1.031570949636e+04 3.743160529582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 402653184 MDV= 402416235 LenX= 402416235 LenY= 402300194 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. -1.96569915e+00 6.64363515e-01 1.92231915e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014215719 0.088833396 0.051056963 -0.001738636 0.010230315 0.021643424 -0.013793111 -0.006488319 0.013079909 0.105179728 -0.131169712 0.053308314 -0.072251561 -0.019988943 -0.159403981 0.056038384 0.010116680 -0.038593970 0.036582522 0.014193252 -0.055565910 0.031331262 0.051773385 -0.015292530 -0.016927462 -0.012631375 -0.008956673 0.013813081 -0.004144369 -0.001319371 0.002690706 0.000071019 -0.008841206 -0.001482550 -0.006772087 0.001351709 -0.012952627 -0.011232413 -0.004304280 -0.004009151 0.006105051 -0.009611863 -0.049133293 0.010124618 0.042453048 -0.000634958 -0.002298172 -0.003408398 0.001810832 0.000944374 0.008042026 -0.001896365 0.011504218 -0.004722668 -0.001950220 -0.001277984 -0.020988602 0.019654809 -0.003439203 0.009319443 -0.000127258 0.007337760 0.005568130 -0.000519940 0.000424499 0.002200460 -0.000435585 0.000385068 -0.000977138 -0.005255453 0.002481303 0.003247631 -0.043810508 -0.005896964 0.032976522 -0.010582899 0.002464922 0.009096851 -0.024163445 -0.009885803 0.048314090 0.002597985 -0.025055154 0.005833495 0.009723139 0.000834505 0.017675486 0.004559604 -0.001556423 -0.002960298 0.000300379 0.003873873 0.008864465 -0.004788841 0.001204128 0.002802610 -0.005764374 -0.000980953 0.000884693 0.000119104 -0.000869661 -0.005334053 0.000007479 0.000164999 0.003495249 -0.000577941 0.004540125 -0.002268475 0.002002193 -0.000386596 0.000854199 -0.003513138 -0.000113484 -0.002409951 -0.000443446 0.004380622 0.002775919 -0.004093378 0.000502887 -0.001358583 0.000851934 0.000502881 0.004214394 0.002393372 0.000756048 0.002584442 -0.002246801 0.000829773 -0.002613615 -0.001873157 -0.003176528 0.001594888 0.004055483 0.006529616 0.001498545 -0.000729099 0.004023179 0.000930611 0.002214789 0.000894788 -0.000464276 -0.001102230 -0.000001728 -0.003430075 0.002640679 0.001833030 -0.001164924 0.002445682 -0.000494444 -0.001676675 0.159403981 0.026061098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1715.08604619327 -1715.08609478102 -0.000048587752 -1715.08604862816 0.000046152863 -1715.08609517032 -0.000046542159 -1715.08633603495 -0.000240864637 -1715.08633815479 -0.000002119841 -1715.08632026919 0.000017885600 -1715.08634047462 -0.000020205428 -1715.08634298697 -0.000002512350 -1715.08634300283 -0.000000015863 -1715.08634300352 -0.000000000684 -1715.08634300390 -0.000000000380 -1715.08634300391 -0.000000000009 -1715.08634300389 0.000000000020 -1715.08634300 14 1.707768994929e+03 -1.024013559790e+04 3.707452241175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 402653184 MDV= 402416235 LenX= 402416235 LenY= 402300194 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|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74112 1.22722 0.97961 1.00350 1.15159 0.62431 1.79795 1.79621 1.79533 0.21015 0.20912 0.20914 0.69823 0.68948 0.68121 0.53772 0.36616 0.36047 1.13240 0.85925 0.94660 0.91818 1.15332 1.07884 1.18834 0.35373 0.27302 0.40011 1.13240 0.85926 0.94981 0.91211 1.11789 1.21039 1.09014 0.32791 0.38217 0.30982 1.13287 0.85891 0.98068 1.01923 1.18756 0.86665 1.20007 0.47904 0.30707 0.49032 1.13287 0.85890 0.98119 1.01612 1.09948 1.19824 0.95435 0.43860 0.49438 0.35507 1.13255 0.85912 0.98150 0.84985 1.07940 1.25869 1.03413 0.29011 0.40176 0.30500 1.13255 0.85912 0.98075 0.85277 1.12611 1.06929 1.17715 0.34770 0.35242 0.29067 1.15975 0.83033 0.86321 0.81379 0.86207 1.11823 0.92293 0.34253 0.32216 -0.03110 1.17431 0.81420 0.73337 0.64626 0.96911 0.86251 0.80688 0.19674 0.11539 0.10908 1.17422 0.81414 0.71799 0.71785 0.91257 0.86003 0.91950 0.19157 0.11095 0.21011 1.17439 0.81379 0.75518 0.42934 0.80540 0.87399 0.89861 0.07969 -0.01255 -0.18954 1.17431 0.81376 0.75060 0.46005 0.82940 0.86883 0.91967 0.10630 0.01826 -0.18169 1.17434 0.81399 0.76085 0.36148 0.85226 0.85190 0.83122 0.18703 0.02754 -0.01008 1.17440 0.81377 0.76209 0.41987 0.83932 0.94700 0.74196 0.13944 -0.00967 -0.02461 1.17446 0.81386 0.74834 0.59865 0.83662 0.87251 0.85800 0.14481 0.09597 -0.02921 1.17439 0.81400 0.75265 0.56089 0.80898 0.86966 0.93524 0.19889 0.11117 0.20735 1.17438 0.81398 0.75290 0.55307 0.80163 0.86703 0.94257 0.15534 0.08692 0.19649 1.17443 0.81413 0.75678 0.53579 0.80258 0.88112 0.91537 0.19057 0.16438 -0.00375 1.17439 0.81403 0.75567 0.54578 0.82454 0.82319 0.96437 0.07732 0.08336 0.17746 1.17439 0.81400 0.75849 0.53312 0.85877 0.85561 0.89650 0.16476 0.20634 -0.06989 1.17440 0.81414 0.75324 0.53968 0.81376 0.87870 0.91762 0.20902 0.13269 0.01758 1.17440 0.81405 0.75306 0.55573 0.85247 0.85155 0.90526 0.21770 0.22649 0.01166 1.17440 0.81405 0.75264 0.55828 0.83962 0.83708 0.93341 0.12225 0.13954 0.20807 1.17446 0.81405 0.76254 0.38991 0.82646 0.82352 0.90955 0.01880 0.00237 -0.17132 1.17475 0.81394 0.81587 0.24966 0.77306 0.84932 0.77638 0.08511 0.09305 0.08762 1.17419 0.81433 0.72350 0.73302 0.91368 0.92038 0.90043 0.20845 0.22211 0.19051 1.17474 0.81397 0.81686 0.23776 0.74963 0.73110 0.92578 0.10684 0.12219 0.04401 1.17416 0.81432 0.72755 0.71734 0.95766 0.86948 0.92344 0.22988 0.15225 0.19100 1.17416 0.81436 0.72839 0.71446 0.95117 0.94691 0.85156 0.22203 0.21442 0.13893 0.50178 0.22695 0.51221 0.23580 0.51208 0.26451 0.50614 0.22903 0.51576 0.24359 0.51440 0.23162 0.51542 0.25201 0.50683 0.20972 0.50764 0.21141 0.51573 0.25262 0.51426 0.24338 0.51451 0.24373 0.50951 0.26169 0.50941 0.26202 0.50536 0.24943 0.49561 0.21463 0.50379 0.25597 0.50573 0.24980 0.50621 0.23483 0.50218 0.24795 0.50121 0.24080 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 O N 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 0.921460 -0.303785 -0.291892 -0.522402 -0.529192 -0.192098 -0.188522 -0.203898 -0.427855 -0.628931 0.371696 0.240513 0.149484 0.196423 -0.114012 -0.433221 -0.344323 -0.231393 -0.240109 -0.192094 -0.250835 -0.362370 -0.379341 0.449672 0.281240 -0.800607 0.277118 -0.757084 -0.756396 0.271276 0.251992 0.223409 0.264830 0.240653 0.253981 0.232564 0.283447 0.280943 0.231651 0.242360 0.241757 0.228805 0.228575 0.245216 0.289767 0.240235 0.244475 0.258961 0.249871 0.257988 0.00000 -1.23324851e+00 2.04509829e+00 2.28770488e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1346 5.1981 5.8148 8.4058 -178.1795 -179.8506 -158.0838 -13.7468 -3.1304 -14.6573 -6.1416 -7.8127 13.9542 -13.7468 -3.1304 -14.6573 -61.1233 75.5557 130.8674 9.7136 26.7237 106.6135 48.5011 62.8631 78.1048 15.9765 -5174.2469 -5079.7473 -3237.0674 -164.4083 154.7891 -395.2772 -193.2230 33.8246 -125.8005 -1766.2211 -1290.7333 -1363.2626 -30.4865 102.1101 -13.7276 0 -1715.086343 9.034E-9 3.415E-5 -4.566096,-5.8085217,10.3746177,-10.2204195,-2.3273703,-10.897326 C01 [X(C21H21N1O6S1)] -1.2332485 2.0450983 2.2877049 @ -0.000071099 0.000037074 -0.000081168 0.000034812 -0.000145911 0.000055186 -0.000032667 -0.000041834 -0.000080760 -0.000007445 -0.000086051 -0.000014261 0.000024857 -0.000021533 0.000043702 0.000033244 0.000028629 -0.000031787 -0.000021979 -0.000013329 0.000012977 0.000100152 0.000010457 -0.000030698 -0.000013791 -0.000065778 0.000052160 -0.000009393 0.000057423 -0.000035511 0.000015176 -0.000040914 0.000037249 0.000002216 0.000002948 -0.000000272 0.000011697 0.000147785 -0.000067105 0.000014861 0.000022078 0.000087551 0.000034322 -0.000054649 -0.000015026 -0.000010273 0.000028143 -0.000009300 -0.000005012 0.000025063 0.000004803 0.000008369 -0.000008109 -0.000021951 -0.000027897 0.000028615 0.000052268 -0.000039800 0.000075222 0.000020151 0.000003175 -0.000018701 0.000017687 0.000005409 -0.000002685 -0.000029289 0.000029090 -0.000026566 -0.000002388 -0.000012315 0.000004280 -0.000013799 -0.000087532 0.000058916 0.000049767 0.000003626 -0.000010447 -0.000006402 0.000002715 0.000091236 -0.000017354 0.000003061 -0.000030202 0.000015296 -0.000012031 0.000011783 0.000031518 -0.000010349 0.000015059 0.000003898 0.000011748 0.000009626 -0.000015185 0.000012379 -0.000002996 0.000006953 0.000007780 0.000004002 0.000007987 0.000001261 -0.000002579 0.000004691 0.000002482 -0.000004189 -0.000002736 0.000001408 -0.000000919 0.000003540 0.000004695 -0.000002004 -0.000013126 0.000007805 -0.000015387 0.000000429 0.000000458 -0.000002308 -0.000001327 -0.000004667 -0.000012010 -0.000008270 -0.000006800 -0.000005084 -0.000007360 -0.000005406 -0.000006417 -0.000005666 -0.000000342 -0.000001781 -0.000002668 -0.000005795 0.000000050 -0.000009963 0.000000739 0.000007006 0.000009761 0.000010965 0.000007577 0.000004212 0.000002221 -0.000007672 -0.000001527 -0.000008524 0.000002211 0.000002183 0.000011929 -0.000013399 -0.000011060 -0.000009535 -0.000031725 0.000011994 394.2927999999997 AuxInfo=1/0/N:29,28,18,21,16,17,10,9,27,25,11,12,14,13,8,7,6,3,2;26,22,23,19,20,24,15,4,5,1/E:;(2,3)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:50S3OOO1O1O1O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s8;s9;s10;s11;s2s8;s3s12s13;s1;s11;s12;s16;s15;s15;s17s18;s19;s20;s22s23;s2s6;s24;s3s7;s25;s27;s9;s9;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000266878 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H21NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 394.2927999999997 0 1 AuxInfo=1/0/N:29,28,18,21,16,17,10,9,27,25,11,12,14,13,8,7,6,3,2;26,22,23,19,20,24,15,4,5,1/E:;(2,3)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:50S3OOO1O1O1O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s8;s9;s10;s11;s2s8;s3s12s13;s1;s11;s12;s16;s15;s15;s17s18;s19;s20;s22s23;s2s6;s24;s3s7;s25;s27;s9;s9;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27340.inp" -scrdir="/scratch/" chk=000266878-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 000266878 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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| 0.000236 0.000055 0.111629 0.024425 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.844464e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3109.8280234863 340 792 340 109 109 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 0 394.2927999999997 AuxInfo=1/0/N:29,28,18,21,16,17,10,9,27,25,11,12,14,13,8,7,6,3,2;26,22,23,19,20,24,15,4,5,1/E:;(2,3)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:50S3OOO1O1O1O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s8;s9;s10;s11;s2s8;s3s12s13;s1;s11;s12;s16;s15;s15;s17s18;s19;s20;s22s23;s2s6;s24;s3s7;s25;s27;s9;s9;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.281095 0.000000 4.965583 2.685999 0.000000 1.630653 3.410898 5.698675 0.000000 1.642591 4.772102 6.131933 2.850017 0.000000 4.602071 2.353194 4.185365 4.457413 5.796532 0.000000 6.577704 4.301963 2.351976 7.399440 7.482057 4.663773 0.000000 2.191596 2.322847 3.721864 3.104547 3.062989 3.035392 4.753404 0.000000 2.992636 3.734086 4.567075 4.150913 3.074075 3.984077 5.065772 1.480127 0.000000 4.293632 4.336595 4.265734 5.541790 4.365718 4.527767 4.158606 2.555316 1.543153 0.000000 4.535121 4.552040 3.733241 5.962224 4.649774 5.361804 3.834830 3.173060 2.576293 1.517681 0.000000 4.393796 3.796610 2.466509 5.702844 4.929485 5.072332 3.136571 3.161018 3.232233 2.556344 1.429335 0.000000 2.923981 1.434128 2.397712 3.692016 4.091470 2.825200 3.729025 1.363752 2.537910 2.967452 3.136865 2.555725 0.000000 3.905078 2.404679 1.426032 4.891161 4.883997 3.839236 2.784835 2.503792 3.190412 2.970681 2.533153 1.470694 1.391469 0.000000 1.891051 3.575323 4.491676 2.858644 2.844190 5.583851 6.491625 3.282629 4.150472 5.018363 4.666216 4.086569 3.299270 3.726841 0.000000 5.528505 5.920641 4.868101 7.065263 5.315618 6.758067 4.774009 4.460920 3.646260 2.550274 1.412986 2.445042 4.512799 3.808138 5.503859 0.000000 5.320317 4.767923 2.876295 6.648565 5.812841 6.304662 3.624737 4.457391 4.572017 3.858348 2.466835 1.423536 3.734009 2.488453 4.533391 2.812788 0.000000 6.278018 6.581248 5.092467 7.835778 6.130139 7.722909 5.120734 5.450366 4.868318 3.856539 2.465823 2.836842 5.267081 4.306808 5.832111 1.414146 2.440380 0.000000 2.835953 4.720711 5.038768 4.074946 3.075836 6.693759 6.886793 4.068526 4.539762 5.173721 4.528869 4.076366 4.135182 4.208699 1.404733 5.021749 4.221484 5.129010 0.000000 2.844563 3.348770 4.280138 3.177743 4.117427 5.578616 6.525712 3.960442 5.111967 5.900848 5.508990 4.628840 3.579260 3.950105 1.404528 6.451452 4.929136 6.660348 2.473635 0.000000 6.189003 6.091838 4.261902 7.651850 6.355809 7.525615 4.618517 5.448921 5.246431 4.367763 2.851992 2.461608 4.950522 3.789952 5.399242 2.445711 1.408121 1.413974 4.757442 5.973502 0.000000 4.149399 5.507935 5.353144 5.214021 4.471633 7.670419 7.298445 5.251137 5.776973 6.200199 5.296993 4.615757 5.041655 4.827494 2.410526 5.629099 4.321805 5.381346 1.411345 2.836084 4.740410 0.000000 4.155442 4.402955 4.652574 4.556562 5.234951 6.730461 6.960500 5.168084 6.230758 6.810555 6.144988 5.102641 4.600797 4.604431 2.410148 6.919181 5.005270 6.839202 2.834852 1.412163 5.944815 2.444514 0.000000 4.692341 5.393949 5.188497 5.430309 5.399245 7.705454 7.344557 5.733155 6.534639 6.960782 6.068518 5.112335 5.257746 5.019946 2.801345 6.567113 4.728698 6.265044 2.467442 2.468301 5.372217 1.420815 1.420267 0.000000 3.978714 1.442748 3.794138 3.673990 5.398920 1.239059 4.887921 2.876691 4.163980 4.872469 5.453321 4.925524 2.457602 3.559197 4.732052 6.860940 6.029657 7.687259 5.953846 4.525718 7.327168 6.847260 5.664426 6.742795 0.000000 6.209562 6.682275 6.118161 6.894262 6.861221 9.023900 8.206252 7.178840 7.951471 8.238970 7.198333 6.170889 6.593279 6.175703 4.318710 7.545347 5.494599 6.996911 3.856004 3.857393 5.964143 2.552765 2.553272 1.517635 8.043134 0.000000 6.243020 3.753343 1.436561 6.963700 7.327221 4.616216 1.240910 4.695774 5.317476 4.678394 4.195972 3.123382 3.453045 2.452700 5.900162 5.207769 3.410504 5.394560 6.370942 5.712278 4.613430 6.643232 6.019718 6.488434 4.531360 7.280547 0.000000 4.453628 2.401665 4.845336 3.606941 5.970523 2.474060 6.196546 4.020681 5.385465 6.269964 6.797237 6.179045 3.692080 4.784832 5.110731 8.185672 7.163574 8.945234 6.468618 4.621237 8.492087 7.282152 5.725339 6.983607 1.505559 8.227949 5.665206 0.000000 7.326471 4.602787 2.409248 7.881766 8.538154 5.538843 2.470174 5.981293 6.749711 6.182319 5.628811 4.446562 4.658530 3.743499 6.764850 6.555079 4.411822 6.541304 7.269021 6.297646 5.562051 7.320048 6.365973 6.895547 5.317122 7.450400 1.509541 6.183186 0.000000 2.718384 4.390438 5.209774 4.081399 2.260597 4.936986 5.917339 2.114328 1.111957 2.201998 2.846435 3.588094 3.223062 3.793902 3.847161 3.606736 4.749581 4.755594 4.000722 5.026200 5.237328 5.302353 6.103906 6.240421 4.955144 7.660851 6.090824 6.024294 7.497080 0.000000 3.522756 4.211593 5.365142 4.370359 3.506377 3.863465 5.648814 2.078663 1.106949 2.175157 3.510201 4.244931 3.240927 4.071092 4.982320 4.501951 5.619555 5.810557 5.480737 5.900571 6.280365 6.774337 7.113844 7.512618 4.272836 8.960312 6.003774 5.447393 7.429591 1.774757 0.000000 5.025469 5.392518 5.325804 6.290976 4.777638 5.355424 4.962761 3.460321 2.147596 1.105418 2.158355 3.460226 4.046574 4.056174 5.863879 2.623958 4.618470 4.033294 5.883106 6.858859 4.849618 6.933983 7.768530 7.820662 5.819245 9.083239 5.625542 7.206605 7.133687 2.524567 2.423103 0.000000 4.837598 4.119914 3.960435 5.877232 5.176969 3.926189 3.439635 2.784667 2.166858 1.108228 2.155685 2.815924 2.905241 2.886488 5.578836 3.270721 4.143138 4.469349 5.914017 6.260341 4.817028 6.883925 7.178792 7.476030 4.464062 8.728417 4.114119 5.942316 5.610838 3.102381 2.506648 1.780742 0.000000 5.994510 6.649794 5.829417 7.527937 5.533261 7.231683 5.542546 4.929138 3.833892 2.745406 2.167425 3.437020 5.216928 4.695276 6.211149 1.096318 3.908899 2.175804 5.709185 7.270402 3.437301 6.422725 7.826612 7.463992 7.456915 8.476302 6.112094 8.804711 7.503616 3.700952 4.497614 2.355420 3.526645 0.000000 5.614839 4.699255 2.550183 6.784691 6.327851 6.448217 3.697527 4.899559 5.294712 4.729874 3.453597 2.176643 3.951806 2.678900 4.570077 3.907948 1.095258 3.435807 4.369409 4.655311 2.176071 4.217011 4.506390 4.294251 6.025583 4.895321 3.142449 7.020664 3.821086 5.516776 6.335135 5.584232 4.890148 5.004104 0.000000 7.173347 7.666333 6.158537 8.765026 6.853314 8.775330 6.071451 6.449045 5.750840 4.727875 3.453099 3.932308 6.342325 5.402287 6.709063 2.179120 3.435578 1.095494 5.862273 7.585977 2.182216 6.021400 7.690152 6.976915 8.765171 7.585915 6.395492 10.023058 7.485382 5.534467 6.639047 4.708541 5.374672 2.503575 4.345327 0.000000 2.937859 5.251785 5.582801 4.366622 2.586150 6.979052 7.169434 4.099815 4.215823 4.843818 4.266255 4.164976 4.444271 4.546623 2.174751 4.569783 4.413043 4.784849 1.094694 3.456281 4.715327 2.195290 3.929241 3.467839 6.391324 4.746256 6.829007 7.027693 7.873295 3.464727 5.122235 5.379917 5.730607 5.092083 4.804227 5.416611 0.000000 2.954898 2.841464 4.315274 2.770924 4.458854 4.959094 6.535062 3.903734 5.236565 6.124579 5.947489 5.067590 3.485177 4.106281 2.175224 7.041053 5.542548 7.380556 3.456365 1.093608 6.709484 3.929495 2.194444 3.467016 3.808342 4.746040 5.699537 3.657078 6.216892 5.313645 5.880933 7.119241 6.334622 7.836287 5.242124 8.361602 4.345455 0.000000 7.031969 6.907394 4.907979 8.468458 7.207764 8.464327 5.307341 6.445773 6.314586 5.462769 3.947255 3.452410 5.869751 4.661153 6.026415 3.441111 2.173584 2.182103 5.271402 6.485046 1.095268 4.966342 6.223793 5.489301 8.196802 5.801967 5.195066 9.293487 5.910424 6.260016 7.361097 5.923585 5.885958 4.345380 2.507135 2.519116 5.303620 7.282894 0.000000 5.004634 6.484657 6.081984 6.171452 5.046446 8.594819 7.857974 6.040272 6.362945 6.645891 5.612696 5.058798 5.883397 5.532898 3.405951 5.672569 4.565544 5.228939 2.168746 3.932160 4.658788 1.096081 3.439146 2.181212 7.836488 2.757061 7.275143 8.341880 7.957432 5.790191 7.381341 7.266690 7.408600 6.410435 4.540969 5.689047 2.523651 5.025547 4.720740 0.000000 5.013631 4.748218 4.946496 5.164881 6.216841 7.053930 7.286447 5.909207 7.081228 7.631324 6.978645 5.826802 5.197906 5.179019 3.405496 7.804226 5.667648 7.678559 3.930869 2.169121 6.672872 3.439024 1.096023 2.180427 5.921338 2.757785 6.229800 5.793046 6.325977 7.054217 7.926974 8.635317 7.886633 8.752533 5.005217 8.543300 5.025238 2.522315 6.873315 4.346872 0.000000 6.706548 6.664949 5.946861 7.264834 7.552554 9.010025 8.048290 7.492794 8.382881 8.611202 7.573524 6.404308 6.735531 6.256444 4.842718 8.015759 5.687777 7.451269 4.618332 4.110638 6.287613 3.431029 2.716860 2.181013 7.998972 1.103808 7.022491 8.118063 6.975944 8.225039 9.381902 9.522918 8.975764 9.008418 4.911669 8.094760 5.581933 4.830621 6.083696 3.756819 2.509753 0.000000 6.703020 7.234910 6.351588 7.582403 7.185034 9.537321 8.250825 7.529464 8.135694 8.258313 7.079131 6.116515 6.955120 6.367917 4.842083 7.228740 5.247830 6.506004 4.111029 4.616986 5.473840 2.719688 3.427751 2.180794 8.643849 1.103865 7.408965 8.980958 7.616062 7.803369 9.190917 9.030926 8.795548 8.146068 4.704628 6.972746 4.835474 5.576819 5.153348 2.517385 3.750974 1.788453 0.000000 6.662354 7.427894 7.118487 7.217270 7.228499 9.764279 9.256182 7.886729 8.668251 9.078713 8.099049 7.142352 7.408708 7.120364 4.808664 8.425151 6.529210 7.904007 4.340072 4.346672 6.949123 3.072731 3.081411 2.172062 8.733522 1.107291 8.324215 8.783030 8.486938 8.293401 9.639879 9.896254 9.617461 9.304778 5.979265 8.443514 5.182998 5.193539 6.780911 3.177886 3.194918 1.780219 1.779915 0.000000 3.836545 2.736875 5.365843 2.705204 5.304517 3.078916 6.880081 3.901772 5.248636 6.350637 6.900207 6.375311 3.866387 5.087683 4.643821 8.241074 7.372321 9.025284 6.031940 4.252920 8.639091 6.925766 5.466789 6.707291 2.123274 8.016348 6.356111 1.106793 6.974386 5.715250 5.288931 7.240469 6.200009 8.812314 7.288704 10.074625 6.550978 3.283270 9.450965 7.988840 5.627263 8.022058 8.806495 8.467444 0.000000 4.856643 2.553213 4.640206 4.067717 6.464285 3.247458 6.212048 4.577310 6.017342 6.794668 7.105113 6.284762 3.979413 4.853003 5.109170 8.470923 7.088113 9.076551 6.456494 4.339854 8.459035 7.074990 5.240858 6.571802 2.158587 7.687942 5.487423 1.102839 5.768002 6.616507 6.238192 7.802142 6.475024 9.194722 6.778954 10.161376 7.159322 3.328820 9.162222 8.151131 5.123882 7.456341 8.489044 8.238227 1.782987 0.000000 5.378893 3.350466 5.665071 4.431845 6.812954 2.667355 6.740943 4.812465 6.066966 6.925159 7.591883 7.050706 4.564759 5.651875 6.178897 8.995747 8.087063 9.822553 7.535616 5.712202 9.415634 8.377286 6.804637 8.077715 2.150369 9.305176 6.304325 1.099450 6.759755 6.774332 5.961709 7.798958 6.488319 9.558458 7.963900 10.900563 8.051601 4.729411 10.240253 9.434377 6.821321 9.161468 10.066361 9.850046 1.805363 1.809805 0.000000 7.091742 4.445426 2.420690 7.564250 8.386078 5.753023 3.336551 6.046871 6.972837 6.589850 5.956604 4.638373 4.685441 3.843443 6.320965 6.897833 4.480200 6.799580 6.853929 5.674274 5.690317 6.773740 5.589944 6.174221 5.293840 6.637958 2.167301 5.957871 1.098840 7.626005 7.714646 7.604577 6.145253 7.906706 3.692021 7.755403 7.579034 5.595734 5.956044 7.451564 5.424679 6.074542 6.886563 7.640953 6.686334 5.382799 6.619362 0.000000 8.160111 5.612401 3.197699 8.833783 9.271393 6.523430 2.782962 6.795052 7.416980 6.668095 5.966173 4.833814 5.508279 4.431261 7.506404 6.699195 4.552098 6.512070 7.849956 7.099590 5.497586 7.788337 7.037975 7.396559 6.368313 7.802161 2.145269 7.278645 1.103395 8.128106 8.134714 7.539398 6.117944 7.643884 3.954925 7.356914 8.411214 7.129179 5.695765 8.305709 7.007624 7.309076 7.830878 8.869587 8.054372 6.866471 7.853246 1.806964 0.000000 7.811493 4.816921 3.105173 8.198363 9.093831 5.359953 2.838215 6.359340 7.175368 6.662004 6.323695 5.241888 5.068538 4.376727 7.428758 7.335091 5.392840 7.452620 8.071718 6.904607 6.562511 8.212843 7.081110 7.752420 5.245316 8.353637 2.141383 6.033608 1.104321 8.020039 7.724721 7.597666 5.950990 8.221306 4.872267 8.410001 8.677944 6.663636 6.965996 8.913677 6.970384 7.840006 8.596638 9.356536 6.943722 5.630687 6.445723 1.797760 1.777709 0.000000 C21H21NO6S 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 0 394.2927999999997 AuxInfo=1/0/N:29,28,18,21,16,17,10,9,27,25,11,12,14,13,8,7,6,3,2;26,22,23,19,20,24,15,4,5,1/E:;(2,3)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:50S3OOO1O1O1O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s8;s9;s10;s11;s2s8;s3s12s13;s1;s11;s12;s16;s15;s15;s17s18;s19;s20;s22s23;s2s6;s24;s3s7;s25;s27;s9;s9;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1644203 0.1562706 0.1300197 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= 21071 LenP2D= 63722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.68D-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= 323 324 326 326 327 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1714.17039119761 -1714.32538791425 -0.154996716641 -1712.32678431284 1.998603601411 -1714.41538749812 -2.088603185277 -1714.40774576993 0.007641728191 -1714.92262526619 -0.514879496262 -1714.82375149097 0.098873775218 -1714.99966594215 -0.175914451180 -1715.07042055883 -0.070754616674 -1715.08314837776 -0.012727818936 -1715.08558194608 -0.002433568316 -1715.08605517030 -0.000473224222 -1715.08630075851 -0.000245588212 -1715.08632882206 -0.000028063549 -1715.08642267917 -0.000093857108 -1715.08642625400 -0.000003574831 -1715.08642263885 0.000003615149 -1715.08642892783 -0.000006288983 -1715.08643192179 -0.000002993955 -1715.08643204214 -0.000000120353 -1715.08643204889 -0.000000006748 -1715.08643204960 -0.000000000708 -1715.08643204969 -0.000000000095 -1715.08643204965 0.000000000045 -1715.08643204978 -0.000000000134 -1715.08643205 25 1.707768541176e+03 -1.024013489006e+04 3.707451893346e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 402653184 MDV= 402415675 LenX= 402415675 LenY= 402299634 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= 402652340 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= 770000000 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= 2.52D-14 1.00D-09 XBig12= 2.51D+03 4.48D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 1.38D+03 4.58D+00. 150 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 6.43D+00 2.56D-01. 150 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 5.03D-03 5.21D-03. 120 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 7.75D-07 6.55D-05. 19 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 7.51D-11 7.12D-07. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 1.17D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 742 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.865 28.298 330.837 9.540 -4.093 287.236 804.484 197.649 752.883 -71.369 -40.006 675.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16329.700S Sat Mar 3 12:26:15 2018 -88.27096 -18.82694 -18.80893 -18.77991 -18.77073 -18.76824 -18.76790 -14.03706 -10.04926 -10.03592 -10.00969 -9.99116 -9.96034 -9.94301 -9.93912 -9.93745 -9.93601 -9.93572 -9.93237 -9.92903 -9.92881 -9.92256 -9.92233 -9.92192 -9.92052 -9.91886 -9.91299 -9.91112 -9.90420 -7.86349 -5.88408 -5.88182 -5.87912 -1.02878 -1.01248 -0.96096 -0.95881 -0.94477 -0.87676 -0.85374 -0.80902 -0.79834 -0.73974 -0.73381 -0.72533 -0.70259 -0.69892 -0.69736 -0.67647 -0.66339 -0.64776 -0.61397 -0.60741 -0.57683 -0.57573 -0.55959 -0.54581 -0.54020 -0.53135 -0.48985 -0.47932 -0.46037 -0.45524 -0.45059 -0.44304 -0.43954 -0.43413 -0.42938 -0.42614 -0.42364 -0.42245 -0.41285 -0.40659 -0.40395 -0.40314 -0.39996 -0.39566 -0.39296 -0.39069 -0.37715 -0.37466 -0.36325 -0.36257 -0.35961 -0.35658 -0.35204 -0.34770 -0.34195 -0.33813 -0.33696 -0.33345 -0.32419 -0.32311 -0.31790 -0.30968 -0.29761 -0.28273 -0.26873 -0.25551 -0.25182 -0.25081 -0.24838 -0.24466 -0.24231 -0.23914 -0.23603 -0.23340 -0.22683 -0.18911 -0.14129 -0.07729 -0.06764 -0.06416 -0.06043 -0.05045 -0.04800 -0.02858 -0.00681 -0.00277 0.01673 0.04449 0.07214 0.07370 0.08013 0.08280 0.08988 0.09669 0.09951 0.10824 0.11260 0.11470 0.11765 0.11953 0.12477 0.12617 0.12954 0.13346 0.13544 0.13725 0.14015 0.14519 0.14802 0.15212 0.15392 0.15922 0.16293 0.16515 0.16972 0.17172 0.17683 0.18159 0.18524 0.19213 0.19534 0.20118 0.20489 0.21410 0.22080 0.22917 0.23559 0.23814 0.24388 0.24411 0.24808 0.25729 0.25978 0.26601 0.27147 0.27230 0.27683 0.28448 0.28795 0.29179 0.29472 0.30207 0.31070 0.31245 0.31510 0.32450 0.33052 0.33475 0.33733 0.34191 0.34424 0.35012 0.35377 0.35813 0.35973 0.36841 0.36910 0.37262 0.37840 0.38042 0.38475 0.39117 0.39283 0.39842 0.40588 0.41301 0.42252 0.42473 0.43100 0.43443 0.44389 0.46114 0.46556 0.47137 0.47522 0.47949 0.48641 0.49450 0.49861 0.50433 0.50684 0.51924 0.52508 0.53399 0.54180 0.55011 0.55674 0.57011 0.57145 0.58561 0.59471 0.60799 0.61053 0.61223 0.61773 0.62463 0.62634 0.64202 0.64585 0.65745 0.66275 0.67008 0.67703 0.69211 0.70941 0.71234 0.72890 0.73448 0.74931 0.75925 0.76889 0.77547 0.78446 0.78537 0.79815 0.80575 0.82078 0.83525 0.84607 0.85321 0.86053 0.87550 0.88005 0.89827 0.89995 0.90449 0.90681 0.91523 0.93819 0.94161 0.95617 0.96624 0.97395 0.98030 0.99477 0.99769 1.01130 1.02281 1.03251 1.03713 1.05417 1.05936 1.06621 1.06823 1.08272 1.09005 1.09779 1.11145 1.12365 1.13502 1.14943 1.16146 1.17831 1.18670 1.19678 1.20444 1.21953 1.22841 1.25578 1.26971 1.29331 1.31434 1.31739 1.35551 1.40103 1.41754 1.45547 1.46830 1.48836 1.59577 1.65214 1.67111 1.71921 1.82487 5.10448 5.13951 5.16437 7.44149 22.28035 22.29687 22.35656 22.37735 22.46694 22.51329 22.54960 22.55893 22.56821 22.58521 22.58939 22.59477 22.61348 22.63519 22.65859 22.67529 22.68333 22.70101 22.71001 22.76275 22.78152 31.54506 41.41418 41.44177 41.50829 41.51420 41.52616 41.56471 191.68481 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 O N 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 0.921069 -0.303595 -0.291853 -0.522254 -0.529166 -0.191966 -0.188415 -0.203562 -0.427620 -0.629022 0.371406 0.240576 0.149216 0.196183 -0.114002 -0.433106 -0.344176 -0.231333 -0.240255 -0.191899 -0.250876 -0.362336 -0.379380 0.449744 0.281052 -0.800561 0.276958 -0.757058 -0.756385 0.271233 0.251980 0.223445 0.264893 0.240623 0.253905 0.232537 0.283430 0.280970 0.231670 0.242344 0.241780 0.228787 0.228566 0.245201 0.289756 0.240222 0.244461 0.258951 0.249876 0.257984 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 O N C C C C C C C C C C C C C C C C C C C C C 0.921069 -0.303595 -0.291853 -0.522254 -0.529166 -0.191966 -0.188415 -0.203562 0.095593 -0.140684 0.371406 0.240576 0.149216 0.196183 -0.114002 -0.192484 -0.090271 0.001205 0.043175 0.089071 -0.019207 -0.119992 -0.137600 0.449744 0.281052 -0.098006 0.276958 0.017381 0.010426 0.00000 -1.51543347e-01 -2.64355019e+00 1.98138452e+00 3.00865273e+02 2.82979216e+01 3.30836683e+02 9.53978130e+00 -4.09343025e+00 2.87235902e+02 -59.1788 -8.5268 -0.0015 -0.0013 -0.0010 1.7850 3.8033 11.4646 17.6652 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 -59.1766 8.0553 17.3632 24.6868 33.4637 38.6597 42.5291 43.6672 49.8874 56.2547 64.6731 71.3431 87.7399 96.6449 110.0114 125.1601 133.6232 161.5816 164.2641 172.7230 190.5037 219.2554 234.0273 240.2283 261.9848 276.3730 277.7924 303.3507 311.1605 359.9636 367.9385 375.2264 382.4495 400.5428 404.0201 410.8507 437.0194 464.5152 496.9412 500.3326 515.2932 534.1366 547.3279 560.8717 564.1499 577.6066 589.3434 618.0236 620.5186 639.3842 693.0089 703.7163 710.1311 747.6091 766.9210 775.8551 777.6886 787.4419 789.9164 799.0306 818.7687 841.9894 873.9589 884.2160 910.7853 918.0697 955.7300 956.2301 967.7632 978.0508 980.4373 987.9186 989.2321 989.9288 991.8447 1001.6366 1036.3301 1043.2087 1045.3900 1046.4591 1048.1339 1049.4414 1061.4394 1116.3054 1120.9993 1143.6646 1153.9685 1176.7674 1186.9367 1196.8085 1210.2871 1218.2836 1232.0952 1263.8486 1293.1295 1298.6629 1318.7991 1335.2668 1376.5561 1379.5282 1379.9604 1382.0506 1384.0101 1390.8948 1398.4432 1435.1677 1449.2148 1452.6020 1456.6703 1457.3112 1462.0297 1471.1905 1471.7817 1473.2987 1474.7077 1483.8165 1537.4817 1579.8130 1590.3709 1592.8940 1605.5485 1682.8437 1698.0735 2944.1038 2979.7480 2985.6301 2994.0748 3009.6292 3014.4342 3052.4233 3062.0628 3088.1103 3090.9271 3097.3429 3125.5259 3135.0358 3135.2458 3137.1517 3141.6712 3142.9799 3148.9064 3162.2531 3165.6697 3175.1615 1.0960 4.6158 5.0824 4.6234 6.7370 3.5939 1.3640 3.2214 6.7287 5.0580 4.1612 3.5007 5.4158 5.7024 5.5092 5.8499 7.1331 1.0410 6.4209 5.2284 4.7340 7.9945 4.4346 4.2651 4.1287 5.0568 5.2134 4.2068 5.2128 4.8293 3.8149 3.7902 6.4718 4.1618 2.8961 7.3989 4.9375 3.7563 4.0283 3.3403 4.8361 3.8376 4.3537 4.8497 3.5670 5.8413 4.3153 5.2559 6.9251 4.7641 5.5723 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