Gaussian 09 GINC-KIMIK2080 CBGUSER 000074664 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 368.3645999999997 0 1 AuxInfo=1/0/N:26,27,28,29,18,20,19,21,22,24,23,25,10,12,11,13,14,16,15,17,6,7,8,9,2,3,4,5,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:49SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s22s24;s23s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1421.inp" -scrdir="/scratch/" chk=000074664.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 000074664 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 29 4 5 3 4 6 5 7 8 9 10 12 11 13 14 16 15 17 18 30 19 31 20 32 21 33 22 34 23 35 24 36 25 37 26 38 27 39 26 40 27 41 28 42 29 43 28 44 29 45 46 47 48 49 1.7123 1.7124 1.4292 1.3813 1.4363 1.3776 1.4434 1.4474 1.4476 1.3947 1.3949 1.3913 1.3912 1.3926 1.3925 1.3924 1.3925 1.3949 1.0875 1.3949 1.0873 1.3949 1.0876 1.3948 1.0873 1.395 1.0874 1.3949 1.0874 1.3948 1.0873 1.3948 1.0872 1.3948 1.0862 1.3949 1.086 1.3947 1.086 1.3949 1.0861 1.3948 1.086 1.3948 1.0861 1.3949 1.0861 1.3948 1.0861 1.086 1.086 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 4 2 2 5 1 1 2 1 1 3 2 2 10 3 3 11 4 4 14 5 5 15 6 6 18 7 7 19 6 6 20 7 7 21 8 8 22 9 9 23 8 8 24 9 9 25 10 10 26 11 11 27 12 12 26 13 13 27 14 14 28 15 15 29 16 16 28 17 17 29 18 18 20 19 19 21 22 22 24 23 23 25 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 27 27 27 28 28 28 29 29 29 5 4 6 6 5 7 7 2 8 8 3 9 9 10 12 12 11 13 13 14 16 16 15 17 17 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 26 40 40 27 41 41 28 42 42 29 43 43 28 44 44 29 45 45 20 46 46 21 47 47 24 48 48 25 49 49 91.803 111.5712 127.0582 121.3705 112.282 126.5776 121.1404 112.3004 117.73 129.9695 112.0434 117.7363 130.2203 120.0133 119.9824 120.0043 119.752 119.7289 120.5191 119.8245 119.8423 120.3332 119.8202 119.8336 120.3462 119.9996 120.9415 119.0588 119.7359 121.1307 119.1334 119.992 120.9452 119.0628 119.7451 121.1289 119.126 119.8317 121.0741 119.0942 119.8247 121.0787 119.0965 119.831 121.0697 119.0992 119.8208 121.0754 119.1038 119.9996 120.0056 119.9949 120.0048 119.9948 120.0004 120.0058 119.9979 119.9963 120.0018 120.0076 119.9906 119.9997 120.0036 119.9967 120.0046 120.003 119.9924 120.0068 120.0011 119.9921 120.012 119.9969 119.9911 119.9987 119.996 120.0053 119.9934 119.9966 120.01 119.9976 120.0055 119.9969 119.9917 120.0051 120.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 5 5 4 4 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 1 1 2 2 1 1 3 3 2 2 12 12 2 2 10 10 3 3 13 13 3 3 11 11 4 4 16 16 4 4 14 14 5 5 17 17 5 5 15 15 6 6 30 30 7 7 31 31 6 6 32 32 7 7 33 33 8 8 34 34 9 9 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 4 4 5 5 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 2 8 3 9 5 7 5 7 1 8 1 8 10 12 10 12 1 9 1 9 11 13 11 13 14 16 14 16 15 17 15 17 18 30 18 30 20 32 20 32 19 31 19 31 21 33 21 33 22 34 22 34 24 36 24 36 23 35 23 35 25 37 25 37 26 38 26 38 27 39 27 39 26 40 26 40 27 41 27 41 28 42 28 42 29 43 29 43 28 44 28 44 29 45 29 45 20 46 20 46 21 47 21 47 18 46 18 46 19 47 19 47 24 48 24 48 25 49 25 49 22 48 22 48 23 49 23 49 0.0046 -179.9355 -0.0105 -179.9666 -0.0102 -179.9923 179.884 -0.0981 0.0022 179.933 -179.8989 0.0319 89.9969 -89.9657 -90.1183 89.9191 0.0137 179.9628 179.9969 -0.054 89.9925 -89.9671 -89.9881 90.0523 -90.075 89.9072 89.9974 -90.0204 -90.0571 89.9371 89.9962 -90.0095 -179.9607 -0.0083 0.0019 179.9543 179.9673 0.0141 0.0048 -179.9485 -179.9649 -0.0011 -0.0056 179.9581 179.9611 0.0152 0.0019 -179.9441 179.9746 -0.1033 -0.0075 179.9146 -179.9776 0.1133 0.0045 -179.9046 179.9812 -0.096 -0.0131 179.9097 -179.9797 0.1028 0.0145 -179.903 -0.0123 179.9935 -179.9656 0.0402 -0.001 179.994 -179.9655 0.0295 -0.001 -179.9926 179.9531 -0.0385 0.0086 -179.9903 179.9556 -0.0433 0.0097 179.9662 -179.9139 0.0425 0.0087 179.9752 -179.9156 0.0509 -0.0037 -179.9567 179.9071 -0.0459 -0.0117 -179.9637 179.9074 -0.0446 0.0161 -179.9962 -179.9897 -0.002 0.0114 179.9994 -179.9836 0.0044 -0.0095 -179.9972 179.9822 -0.0055 -0.0152 179.9968 179.9837 -0.0043 -0.009 179.981 -179.9655 0.0245 -0.006 179.9875 -179.9724 0.0211 0.006 -179.984 179.959 -0.0309 0.0075 -179.986 179.9595 -0.034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 294 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 49 49 49 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= 23871 NPrTT= 121946 LenC2= 20339 LenP2D= 62421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.90D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00906 0.01460 0.01515 0.01575 0.01753 0.01778 0.01828 0.01852 0.01957 0.01959 0.01981 0.01985 0.02064 0.02096 0.02150 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02160 0.02163 0.02163 0.02163 0.02166 0.02171 0.02171 0.02173 0.02174 0.02175 0.02183 0.02184 0.02184 0.02209 0.14833 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16055 0.16324 0.21183 0.22000 0.22000 0.22000 0.22000 0.22000 0.22000 0.22000 0.22022 0.23475 0.23484 0.23519 0.23867 0.24999 0.24999 0.24999 0.25000 0.25000 0.25001 0.25016 0.26129 0.27198 0.33549 0.35097 0.35104 0.35114 0.35120 0.35128 0.35130 0.35133 0.35188 0.35261 0.35265 0.35266 0.35268 0.35270 0.35273 0.35274 0.35275 0.35275 0.35276 0.35280 0.35628 0.38571 0.38851 0.39562 0.40785 0.41196 0.42182 0.42244 0.42247 0.42260 0.42515 0.42633 0.42686 0.42781 0.46237 0.46474 0.46476 0.46477 0.46486 0.46488 0.46488 0.46495 0.46505 0.46546 0.46696 0.46714 0.46814 0.46827 0.46854 0.47005 0.47929 0.56448 RFO step: Lambda=-1.12448439D-07. 1 2 3 0.00153285 0.00000108 0.00000000 0.00000056 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.42866 3.42869 2.76208 2.62785 2.82790 2.62784 2.82787 2.80827 2.80828 2.68049 2.68049 2.68049 2.68050 2.68400 2.68399 2.68400 2.68399 2.66938 2.07161 2.66939 2.07161 2.66940 2.07160 2.66938 2.07161 2.66881 2.07060 2.66881 2.07061 2.66882 2.07061 2.66882 2.07060 2.67192 2.07096 2.67191 2.07096 2.67191 2.07096 2.67192 2.07096 2.67235 2.07074 2.67236 2.07074 2.67236 2.07074 2.67236 2.07074 2.07097 2.07097 2.07083 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2.67190 2.07095 2.67190 2.07095 2.67189 2.07095 2.67190 2.07095 2.67234 2.07073 2.67234 2.07073 2.67235 2.07073 2.67235 2.07073 2.07097 2.07097 2.07083 2.07083 1.58158 1.98456 2.15044 2.14818 1.98458 2.15041 2.14819 1.93702 2.08362 2.26255 1.93703 2.08363 2.26252 2.10541 2.10532 2.07242 2.10537 2.10535 2.07244 2.10467 2.10487 2.07362 2.10473 2.10481 2.07362 2.10634 2.08216 2.09468 2.10632 2.08216 2.09469 2.10633 2.08215 2.09470 2.10633 2.08217 2.09468 2.10485 2.08003 2.09830 2.10486 2.08005 2.09828 2.10486 2.08004 2.09828 2.10485 2.08003 2.09830 2.09710 2.09084 2.09524 2.09710 2.09084 2.09524 2.09710 2.09085 2.09524 2.09710 2.09084 2.09524 2.09716 2.09068 2.09534 2.09716 2.09068 2.09534 2.09716 2.09070 2.09533 2.09716 2.09069 2.09533 2.08707 2.09806 2.09806 2.08707 2.09806 2.09806 2.08871 2.09725 2.09723 2.08870 2.09725 2.09723 0.00001 3.14141 -0.00001 3.14147 -0.00001 -3.14154 3.14121 -0.00033 0.00000 -3.14138 -3.14122 0.00059 1.56140 -1.57163 -1.58060 1.56955 0.00002 -3.14146 3.14155 0.00008 1.56823 -1.56469 -1.57330 1.57696 -1.57427 1.55894 1.56708 -1.58289 -1.57109 1.56217 1.57037 -1.57955 -3.13592 0.00828 -0.00273 3.14147 3.13600 -0.00833 0.00280 -3.14153 -3.13581 0.00829 -0.00273 3.14137 3.13586 -0.00854 0.00277 3.14156 3.13904 -0.00367 0.00567 -3.13703 -3.13897 0.00358 -0.00561 3.13695 3.13908 -0.00358 0.00567 -3.13699 -3.13906 0.00358 -0.00565 3.13699 0.00138 -3.13947 3.14034 -0.00051 0.00142 -3.13947 3.14048 -0.00041 -0.00152 3.13938 -3.14036 0.00054 -0.00150 3.13939 -3.14027 0.00062 -0.00320 3.13853 3.13952 -0.00194 -0.00316 3.13854 3.13951 -0.00198 0.00307 -3.13856 -3.13949 0.00206 0.00313 -3.13854 -3.13952 0.00200 -0.00005 -3.14089 3.14080 -0.00004 -0.00009 -3.14091 3.14079 -0.00002 0.00012 3.14096 -3.14078 0.00006 0.00014 3.14095 -3.14076 0.00006 0.00056 -3.14029 -3.14117 0.00116 0.00053 -3.14031 -3.14116 0.00118 -0.00049 3.14036 3.14114 -0.00120 -0.00052 3.14032 3.14115 -0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.009147 0.001533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.769430e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 29 4 5 3 4 6 5 7 8 9 10 12 11 13 14 16 15 17 18 30 19 31 20 32 21 33 22 34 23 35 24 36 25 37 26 38 27 39 26 40 27 41 28 42 29 43 28 44 29 45 46 47 48 49 1.8144 1.8144 1.4616 1.3906 1.4965 1.3906 1.4964 1.4861 1.4861 1.4185 1.4185 1.4185 1.4185 1.4203 1.4203 1.4203 1.4203 1.4126 1.0963 1.4126 1.0962 1.4126 1.0962 1.4126 1.0963 1.4123 1.0957 1.4123 1.0957 1.4123 1.0957 1.4123 1.0957 1.4139 1.0959 1.4139 1.0959 1.4139 1.0959 1.4139 1.0959 1.4141 1.0958 1.4141 1.0958 1.4142 1.0958 1.4142 1.0958 1.0959 1.0959 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 4 2 2 5 1 1 2 1 1 3 2 2 10 3 3 11 4 4 14 5 5 15 6 6 18 7 7 19 6 6 20 7 7 21 8 8 22 9 9 23 8 8 24 9 9 25 10 10 26 11 11 27 12 12 26 13 13 27 14 14 28 15 15 29 16 16 28 17 17 29 18 18 20 19 19 21 22 22 24 23 23 25 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 27 27 27 28 28 28 29 29 29 5 4 6 6 5 7 7 2 8 8 3 9 9 10 12 12 11 13 13 14 16 16 15 17 17 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 26 40 40 27 41 41 28 42 42 29 43 43 28 44 44 29 45 45 20 46 46 21 47 47 24 48 48 25 49 49 90.6194 113.7051 123.2066 123.0883 113.7049 123.206 123.0891 110.9855 119.4182 129.5963 110.9852 119.4176 129.5972 120.6308 120.6268 118.7407 120.6297 120.6285 118.7399 120.59 120.5992 118.8092 120.5928 120.5966 118.809 120.6839 119.2941 120.0219 120.6841 119.2933 120.0225 120.6836 119.2935 120.0227 120.6842 119.2937 120.0218 120.5988 119.1715 120.2297 120.599 119.1722 120.2288 120.599 119.1721 120.2288 120.5989 119.1716 120.2295 120.1561 119.7946 120.0493 120.1562 119.7944 120.0494 120.1561 119.7948 120.0491 120.1561 119.7942 120.0497 120.1593 119.7856 120.055 120.1593 119.7856 120.0551 120.1589 119.7865 120.0546 120.1592 119.786 120.0548 119.5795 120.2104 120.2101 119.5793 120.2105 120.2102 119.6739 120.1635 120.1626 119.6738 120.1634 120.1628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 5 5 4 4 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 1 1 2 2 1 1 3 3 2 2 12 12 2 2 10 10 3 3 13 13 3 3 11 11 4 4 16 16 4 4 14 14 5 5 17 17 5 5 15 15 6 6 30 30 7 7 31 31 6 6 32 32 7 7 33 33 8 8 34 34 9 9 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 4 4 5 5 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 2 8 3 9 5 7 5 7 1 8 1 8 10 12 10 12 1 9 1 9 11 13 11 13 14 16 14 16 15 17 15 17 18 30 18 30 20 32 20 32 19 31 19 31 21 33 21 33 22 34 22 34 24 36 24 36 23 35 23 35 25 37 25 37 26 38 26 38 27 39 27 39 26 40 26 40 27 41 27 41 28 42 28 42 29 43 29 43 28 44 28 44 29 45 29 45 20 46 20 46 21 47 21 47 18 46 18 46 19 47 19 47 24 48 24 48 25 49 25 49 22 48 22 48 23 49 23 -0.0004 179.9904 0.0002 179.9943 -0.0003 -179.9975 179.9829 -0.0143 0.0004 -179.9891 -179.9827 0.0277 89.5102 -89.9938 -90.5082 89.9877 0.0 -179.9934 179.9972 0.0038 89.8391 -89.6581 -90.1579 90.345 -90.1241 89.4105 89.8647 -90.6006 -89.9763 89.5606 90.0166 -90.4466 -179.671 0.48 -0.1577 179.9933 179.6743 -0.4823 0.161 -179.9956 -179.6637 0.4824 -0.1572 179.9889 179.6657 -0.4943 0.1592 179.9992 179.8736 -0.1926 0.3307 -179.7355 -179.8706 0.1886 -0.3278 179.7315 179.8752 -0.189 0.3302 -179.734 -179.8745 0.1891 -0.3295 179.7341 0.0808 -179.8782 179.9287 -0.0304 0.0824 -179.8783 179.9353 -0.0255 -0.0874 179.874 -179.9296 0.0318 -0.0864 179.8748 -179.9252 0.0359 -0.1852 179.8217 179.8816 -0.1114 -0.1834 179.8219 179.8815 -0.1131 0.1794 -179.8231 -179.8805 0.117 0.1821 -179.8218 -179.8822 0.1139 -0.0042 -179.9591 179.9548 -0.0002 -0.0066 -179.9603 179.9541 0.0003 0.0074 179.9624 -179.9539 0.001 0.0085 179.9623 -179.9525 0.0012 0.0308 -179.9254 -179.9762 0.0677 0.0299 -179.9257 -179.9755 0.0689 -0.0279 179.9283 179.9746 -0.0692 -0.0292 179.9264 179.9747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.3645999999997 AuxInfo=1/0/N:26,27,28,29,18,20,19,21,22,24,23,25,10,12,11,13,14,16,15,17,6,7,8,9,2,3,4,5,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:49SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s22s24;s23s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.575813 0.000000 2.569182 1.429207 0.000000 1.712286 1.381277 2.324256 0.000000 1.712376 2.330982 1.377601 2.459402 0.000000 3.952281 1.436301 2.565092 2.456915 3.714426 0.000000 3.952405 2.566028 1.443363 3.714219 2.457155 3.154902 0.000000 2.708016 2.563501 3.740536 1.447416 3.861115 3.061002 5.080011 0.000000 2.708352 3.747172 2.562980 3.861331 1.447619 5.080456 3.061550 5.210103 0.000000 4.789937 2.451972 3.424976 3.315839 4.562077 1.394701 3.812060 3.699634 5.872088 0.000000 4.782071 3.418918 2.451960 4.554330 3.309014 3.807091 1.391305 5.863976 3.694319 4.659782 0.000000 4.787331 2.451747 3.424454 3.314056 4.560206 1.394883 3.812671 3.696952 5.870352 2.415903 3.985700 0.000000 4.781911 3.418337 2.451588 4.553870 3.309103 3.807678 1.391204 5.863994 3.694287 3.985802 2.416000 4.661810 0.000000 3.519373 3.427057 4.587714 2.457484 4.700676 3.729324 5.873724 1.392579 5.995936 3.873168 6.839670 4.562371 6.398882 0.000000 3.519385 4.593670 3.426981 4.700411 2.457478 5.873300 3.729147 5.995274 1.392428 6.846382 3.867408 6.404209 4.559993 6.960031 0.000000 3.518043 3.427414 4.587216 2.457650 4.699365 3.729345 5.873229 1.392515 5.994483 4.564647 6.398288 3.869904 6.839357 2.416000 6.525705 0.000000 3.518515 4.593521 3.427301 4.699752 2.457692 5.874142 3.730261 5.994889 1.392484 6.407245 4.561214 6.845973 3.868753 6.526902 2.416001 6.958258 0.000000 6.129163 3.729677 4.693583 4.571773 5.901574 2.415878 4.867676 4.722701 7.197512 1.394921 5.506943 2.789685 4.950684 4.796163 8.109967 5.369721 7.743640 0.000000 6.121405 4.686239 3.729565 5.893753 4.564682 4.861566 2.409694 7.189305 4.716570 5.504485 1.394885 4.947873 2.789688 8.103272 4.789205 7.734385 5.365475 6.149114 0.000000 6.127071 3.729484 4.693197 4.570404 5.900110 2.415926 4.868190 4.720488 7.196094 2.789606 4.949691 1.394901 5.509577 5.368007 7.740338 4.793023 8.110385 2.415803 5.656401 0.000000 6.121267 4.685783 3.729317 5.893363 4.564756 4.861976 2.409668 7.189272 4.716583 4.946902 2.789802 5.507046 1.394825 7.734779 5.364110 8.103000 4.790761 5.656301 2.416000 6.152247 0.000000 4.745936 4.705111 5.934941 3.735767 6.044138 4.797977 7.209407 2.412023 7.323863 4.847357 8.113622 5.413297 7.745893 1.394951 8.227112 2.789773 7.864125 5.500643 9.375464 6.005177 9.059042 0.000000 4.746027 5.940879 4.705669 6.043937 3.735738 7.209079 4.797890 7.323307 2.411791 8.120546 4.843186 7.751160 5.412289 8.227304 1.394932 7.862943 2.789726 9.382372 5.495028 9.064580 6.002709 9.490275 0.000000 4.744841 4.705225 5.934416 3.735739 6.042993 4.797844 7.208860 2.411850 7.322557 5.415693 7.745052 4.843913 8.113412 2.789664 7.862991 1.394825 8.225530 6.007165 9.058400 5.497131 9.375241 2.415900 9.176106 0.000000 4.745269 5.940662 4.705803 6.043315 3.735768 7.209668 4.798677 7.322883 2.411709 7.753846 5.413235 8.119851 4.844213 7.864205 2.789623 8.225339 1.394838 9.067532 6.003847 9.382431 5.496382 9.177303 2.415801 9.488476 0.000000 6.698105 4.225962 5.213218 5.084028 6.467440 2.789662 5.317765 5.157585 7.775302 2.415978 5.632060 2.415963 5.634242 5.468917 8.502436 5.468184 8.504521 1.394816 6.217766 1.394731 6.219677 6.044681 9.805133 6.043889 9.806853 0.000000 6.691300 5.205370 4.225913 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10.949410 7.030403 6.850108 1.095911 11.535629 7.248061 6.563109 4.348940 6.581174 4.348931 9.350263 6.699669 9.363357 6.714691 7.112441 2.514125 7.129240 2.514127 11.581387 7.481464 11.591993 7.494965 7.384285 0.000000 6.510378 6.406358 7.749961 5.427631 7.939136 6.383910 9.005792 3.941561 9.290074 6.621237 9.712434 6.611476 9.710347 3.443042 10.035770 3.443038 10.032493 7.057809 10.967396 7.048581 10.965559 2.181284 11.355735 2.181278 11.352839 7.264458 11.547746 1.095835 11.964001 6.771125 9.410554 6.754111 9.406827 4.349888 9.695053 4.349877 9.689026 7.513034 11.601163 7.497598 11.598081 2.513578 12.006512 2.513561 12.001651 7.855110 12.561717 0.000000 6.510419 7.749961 6.406356 7.939147 5.427639 9.005813 6.383916 9.290096 3.941567 9.709255 6.614442 9.713625 6.618434 10.036765 3.443043 10.031530 3.443043 10.964642 7.051575 10.968552 7.055285 11.356615 2.181284 11.351972 2.181279 11.547901 7.264780 11.964002 1.095835 9.404693 6.759261 9.412721 6.766019 9.696865 4.349882 9.687236 4.349885 11.596476 7.502501 11.603059 7.508681 12.007982 2.513579 12.000190 2.513565 12.561915 7.855526 13.013203 0.000000 0.2148488 0.1236886 0.0884650 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= 322 322 322 322 323 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23871 NPrTT= 121946 LenC2= 20186 LenP2D= 61585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.57D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 322 323 323 323 323 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1474.94540500611 -1475.07606916567 -0.130664159560 -1475.34922375849 -0.273154592819 -1474.55542048578 0.793803272712 -1475.34757476499 -0.792154279214 -1475.44431073970 -0.096735974705 -1475.44448169719 -0.000170957495 -1475.44455071286 -0.000069015668 -1475.44455393803 -0.000003225173 -1475.44402200807 0.000531929957 -1475.44404952437 -0.000027516298 -1475.44403878378 0.000010740596 -1475.44405058897 -0.000011805198 -1475.44405108682 -0.000000497844 -1475.44405109254 -0.000000005725 -1475.44405109317 -0.000000000630 -1475.44405109318 -0.000000000003 -1475.44405109317 0.000000000007 -1475.44405109 18 1.470847895294e+03 -8.783865723855e+03 3.169894741840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 402653184 MDV= 402418971 LenX= 402418971 LenY= 402304286 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. 5.35051523e-04 -2.70152314e-01 -6.64129958e-04 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000294154 0.057573581 -0.000010003 0.006275454 0.022567045 -0.000016691 -0.002878375 0.013208853 -0.000041830 -0.013234119 -0.015873165 -0.000014189 0.012861654 -0.013461156 0.000054076 -0.000773017 -0.009950766 -0.000086361 -0.004803636 -0.002128556 -0.000042945 0.003217685 -0.007184663 0.000114146 -0.003492138 -0.007569221 -0.000002138 -0.002219720 -0.003939995 0.011778060 0.003533669 -0.005674157 -0.013241213 -0.002196260 -0.003848467 -0.011669078 0.003522626 -0.005703482 0.013336581 -0.005609653 0.001806883 0.014279421 0.005655373 0.001833035 -0.014335837 -0.005548132 0.001791181 -0.014248416 0.005587724 0.001837007 0.014206200 -0.003174938 -0.003979572 0.009571239 0.003371957 -0.004301023 -0.009931061 -0.003119327 -0.003905787 -0.009605269 0.003442375 -0.004366698 0.009974947 -0.005076494 0.001821924 0.009898205 0.005119612 0.001845879 -0.009957779 -0.005184614 0.001868007 -0.009913901 0.005193081 0.001870110 0.010013753 -0.008047305 -0.010753241 0.000067320 0.007891692 -0.010596546 -0.000046733 -0.012620961 0.004224752 -0.000032751 0.012558452 0.004177078 -0.000023089 0.003199070 0.004238544 0.003483992 -0.003230172 0.004299849 -0.003470106 0.003188907 0.004241889 -0.003445549 -0.003226176 0.004318909 0.003479655 0.005077400 -0.001645068 0.003113188 -0.005087711 -0.001648452 -0.003134158 0.005115259 -0.001648215 -0.003194379 -0.005123632 -0.001650489 0.003218416 -0.002085135 -0.002685085 0.005772432 0.002165658 -0.002794592 -0.005833851 -0.002121717 -0.002704006 -0.005850756 0.002140732 -0.002755288 0.005799497 -0.003227796 0.001030518 0.005814801 0.003211076 0.001006675 -0.005788390 -0.003215680 0.001034121 -0.005800413 0.003204571 0.001024551 0.005764014 -0.004160124 -0.005564096 -0.000015121 0.004160030 -0.005588970 0.000011601 -0.006468119 0.002150025 0.000003681 0.006525048 0.002150342 -0.000003217 0.057573581 0.007986606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1475.47417793081 -1475.47419033520 -0.000012404388 -1475.47419006338 0.000000271825 -1475.47419040190 -0.000000338524 -1475.47419041038 -0.000000008479 -1475.47419041298 -0.000000002598 -1475.47419041307 -0.000000000094 -1475.47419041314 -0.000000000062 -1475.47419041 8 1.468586143483e+03 -8.667193929365e+03 3.112902742263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 402653184 MDV= 402418971 LenX= 402418971 LenY= 402304286 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.500053 0.508084 0.514236 0.519247 0.519259 0.531557 0.539863 0.552694 0.559785 0.561806 0.563738 0.573640 0.580977 0.583775 0.600738 0.601387 0.604413 0.617117 0.618832 0.619488 0.621779 0.623331 0.628468 0.635372 0.640292 0.646247 0.665539 0.680672 0.681088 0.685183 0.693916 0.695906 0.698791 0.715165 0.726234 0.726644 0.727472 0.729184 0.742436 0.755661 0.759451 0.799560 0.847806 0.857195 0.863414 0.876047 0.881954 0.892528 0.899410 0.915613 0.919643 0.921039 0.927068 0.928897 0.933923 0.943906 0.957718 0.974475 0.976458 0.985478 1.031750 1.032173 1.047122 1.051199 1.056672 1.070862 1.086997 1.096895 1.104355 1.133123 1.135828 1.148335 1.152133 1.168179 1.174461 1.193193 1.200506 1.215589 1.231049 1.231978 1.250589 1.260582 1.262181 1.291451 1.313092 1.332498 1.339384 1.383829 1.402333 1.492574 1.501110 1.535148 1.559296 5.114141 5.134691 5.319250 7.514519 22.257144 22.383792 22.407570 22.463578 22.485225 22.547422 22.549281 22.551827 22.559860 22.572698 22.575957 22.594748 22.608525 22.624332 22.653946 22.669253 22.669380 22.681282 22.682442 22.689187 22.691037 22.712698 22.731488 22.768086 22.775864 22.784849 22.793204 22.814918 191.786028 121.095803 15.952576 15.953968 15.953784 15.954734 15.953915 15.952399 15.953115 15.954370 15.955871 15.956198 15.953573 15.953701 15.955567 15.956358 15.955816 15.955997 15.955260 15.955336 15.955130 15.956283 15.955024 15.955320 15.956111 15.956533 15.954147 15.954148 15.954298 15.954954 18.392480 17.454171 17.460471 17.470339 1.595375 1.488607 1.492580 1.497183 1.551765 1.580701 1.719260 1.682418 1.640503 1.608718 1.609260 1.603191 1.612671 1.915748 1.706348 1.611378 1.560307 1.436956 1.448812 1.447382 1.574484 1.470109 1.539732 1.364507 1.258577 1.065069 1.057546 1.181962 1.283164 1.350422 1.295550 1.396669 1.354616 1.347610 1.366417 1.371507 1.392691 1.258879 1.185578 1.185857 1.362345 1.183571 1.193202 1.391157 1.363228 1.348239 1.273997 1.050545 1.087852 1.363676 0.984697 1.319772 1.485405 1.340115 1.349856 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74108 1.22728 0.97889 1.00613 1.08673 0.88779 1.79011 1.79831 1.80628 0.21197 0.21037 0.20979 0.59338 0.70456 0.79720 0.31530 0.53129 0.85578 1.17433 0.81381 0.74815 0.39426 0.89558 0.90151 0.81348 -0.02588 -0.32177 0.23921 1.17433 0.81381 0.74815 0.39425 0.89556 0.90155 0.81348 -0.02568 -0.32199 0.23921 1.17439 0.81375 0.72618 0.84124 0.87776 0.85960 0.83983 0.00746 0.05521 0.37692 1.17439 0.81375 0.72618 0.84125 0.87801 0.85933 0.83983 0.00748 0.05520 0.37692 1.17434 0.81379 0.74830 0.50974 0.81476 0.86197 0.92366 0.10120 -0.03938 -0.24651 1.17434 0.81379 0.74830 0.50974 0.81453 0.86220 0.92367 0.10189 -0.04006 -0.24652 1.17435 0.81384 0.75039 0.46944 0.87972 0.79722 0.92340 -0.16277 0.19322 -0.23161 1.17435 0.81384 0.75039 0.46945 0.87985 0.79709 0.92340 -0.16307 0.19352 -0.23161 1.17440 0.81392 0.75250 0.56692 0.80676 0.87366 0.92738 0.18612 0.11142 0.18136 1.17440 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C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.247786 0.367330 0.367345 -0.572328 -0.572341 0.338115 0.338116 0.392804 0.392806 -0.394447 -0.394454 -0.394517 -0.394514 -0.374617 -0.374729 -0.375251 -0.375137 -0.231198 -0.231099 -0.231032 -0.231127 -0.227324 -0.227370 -0.227285 -0.227236 -0.245763 -0.245762 -0.239556 -0.239557 0.226520 0.226526 0.226570 0.226561 0.238185 0.238250 0.238555 0.238488 0.225178 0.225171 0.225163 0.225170 0.227481 0.227480 0.227468 0.227469 0.226879 0.226879 0.229174 0.229175 0.00000 -4.14364743e-04 -3.84611656e-01 -3.55921525e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0011 -0.9776 -0.0001 0.9776 -156.5071 -174.1570 -154.6527 -0.0172 -0.0061 -0.0391 5.2651 -12.3847 7.1195 -0.0172 -0.0061 -0.0391 0.1348 -131.5156 0.1127 -0.1614 26.2040 -0.1231 -0.0017 -22.7067 0.1127 0.2808 -9426.2840 -5619.4200 -1090.8589 2.4723 -1.1394 1.3101 0.6143 0.0285 1.0481 -2322.6505 -1687.5227 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0.000002350 -0.000000011 368.3645999999997 AuxInfo=1/0/N:26,27,28,29,18,20,19,21,22,24,23,25,10,12,11,13,14,16,15,17,6,7,8,9,2,3,4,5,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:49SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s22s24;s23s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000074664 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C28H20S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 368.3645999999997 0 1 AuxInfo=1/0/N:26,27,28,29,18,20,19,21,22,24,23,25,10,12,11,13,14,16,15,17,6,7,8,9,2,3,4,5,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:49SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s22s24;s23s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2115.inp" -scrdir="/scratch/" chk=000074664-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 000074664 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000060 0.000011 0.024012 0.006652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.716213e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2610.2308799321 338 788 338 102 102 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 49 49 49 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 0 368.3645999999997 AuxInfo=1/0/N:26,27,28,29,18,20,19,21,22,24,23,25,10,12,11,13,14,16,15,17,6,7,8,9,2,3,4,5,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:49SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s22s24;s23s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.651953 0.000000 2.651962 1.461630 0.000000 1.814366 1.390597 2.388389 0.000000 1.814384 2.388384 1.390595 2.579745 0.000000 4.105354 1.496459 2.602212 2.538756 3.800574 0.000000 4.105353 2.602190 1.496443 3.800559 2.538750 3.100708 0.000000 2.854657 2.603169 3.837355 1.486075 4.029624 3.156618 5.179456 0.000000 2.854666 3.837358 2.603180 4.029622 1.486078 5.179485 3.156646 5.438304 0.000000 4.970788 2.532670 3.475347 3.426785 4.662513 1.418457 3.745133 3.827775 5.977089 0.000000 4.969444 3.477771 2.532640 4.663854 3.424225 3.749963 1.418453 5.979241 3.822905 4.584334 0.000000 4.968715 2.532616 3.478912 3.422954 4.664438 1.418453 3.752426 3.820595 5.980148 2.441099 3.889259 0.000000 4.970097 3.476402 2.532629 4.663046 3.425568 3.747491 1.418460 5.977896 3.825638 3.877447 2.441094 4.589396 0.000000 3.689336 3.495290 4.711654 2.524662 4.898270 3.841119 5.994207 1.420310 6.257841 4.019629 6.973056 4.696563 6.529480 0.000000 3.688030 4.712194 3.496337 4.897892 2.524701 5.995117 3.843127 6.257191 1.420311 6.971681 4.016159 6.533068 4.703736 7.253795 0.000000 3.682934 3.500233 4.714179 2.524776 4.896383 3.851038 5.998791 1.420308 6.254496 4.714069 6.536428 4.023087 6.976606 2.445155 6.825356 0.000000 3.684277 4.713644 3.499200 4.896765 2.524746 5.997935 3.849077 6.255158 1.420308 6.532951 4.707073 6.978071 4.026731 6.826865 2.445154 7.247828 0.000000 6.335954 3.831764 4.752935 4.708702 6.010764 2.460152 4.777817 4.883764 7.299009 1.412576 5.383763 2.821502 4.794659 4.974849 8.227636 5.555157 7.860156 0.000000 6.334926 4.754668 3.831746 6.011781 4.706883 4.781520 2.460158 7.300727 4.880045 5.382002 1.412584 4.806020 2.821496 8.228446 4.972903 7.863319 5.548658 5.941495 0.000000 6.334324 3.831734 4.755568 4.705901 6.012277 2.460153 4.783585 4.878100 7.301543 2.821500 4.805119 1.412585 5.387374 5.536737 7.859046 4.981519 8.234264 2.443770 5.424711 0.000000 6.335429 4.753672 3.831735 6.011156 4.707847 4.779598 2.460160 7.299632 4.882163 4.793550 2.821499 5.388951 1.412577 7.855666 5.543612 8.233260 4.983856 5.412855 2.443768 5.947182 0.000000 4.934975 4.791696 6.075483 3.822040 6.263502 4.924136 7.337729 2.460460 7.613333 5.007381 8.250775 5.563090 7.878878 1.412274 8.552978 2.823785 8.193116 5.701241 9.495605 6.195488 9.173961 0.000000 4.934011 6.075903 4.792460 6.263210 3.822070 7.338477 4.925708 7.612805 2.460465 8.248835 5.002719 7.882692 5.570878 8.553223 1.412276 8.191613 2.823788 9.494242 5.697932 9.177598 6.203231 9.852738 0.000000 4.930174 4.795321 6.077453 3.822120 6.262024 4.931914 7.341492 2.460465 7.610575 5.580305 7.885211 5.007541 8.253268 2.823790 8.192725 1.412278 8.547069 6.214167 9.181011 5.704760 9.499345 2.445347 9.540472 0.000000 4.931204 6.077033 4.794556 6.262331 3.822102 7.340786 4.930361 7.611135 2.460466 7.881501 5.572682 8.255296 5.012360 8.194248 2.823787 8.546844 1.412280 9.177602 6.206843 9.500918 5.708499 9.541995 2.445346 9.846457 0.000000 6.922766 4.343154 5.283357 5.237163 6.588055 2.846710 5.225349 5.336052 7.883490 2.449739 5.483165 2.449742 5.479987 5.661089 8.623136 5.674765 8.627373 1.413919 5.964036 1.413914 5.961147 6.261383 9.916068 6.273806 9.919762 0.000000 6.922818 5.283259 4.343147 6.587992 5.237246 5.225165 2.846720 7.883373 5.336268 5.476345 2.449744 5.486514 2.449739 8.621803 5.663994 8.628451 5.672353 5.957824 1.413916 5.967246 1.413917 9.914871 6.264092 9.920679 6.271665 6.191983 0.000000 5.454138 5.328889 6.658770 4.331796 6.848503 5.392274 7.930717 2.845726 8.210615 5.710388 8.656059 5.700880 8.654109 2.449718 8.971139 2.449719 8.968096 6.283172 9.926928 6.274466 9.925237 1.414149 10.300209 1.414153 10.297559 6.549845 10.508928 0.000000 5.454176 6.658770 5.328888 6.848513 4.331804 7.930737 5.392281 8.210636 2.845732 8.653070 5.703788 8.657196 5.707642 8.972071 2.449719 8.967193 2.449723 9.924380 6.277309 9.928015 6.280777 10.301020 1.414150 10.296757 1.414152 10.509075 6.550148 10.907114 0.000000 4.796505 2.737467 3.503946 3.462517 4.520236 2.176113 3.857802 3.922254 5.760668 1.096250 4.950714 3.433981 3.728237 3.848211 6.912579 5.049523 6.100180 2.178692 5.752330 3.917750 4.740048 4.917708 8.127027 5.905422 7.448240 3.442755 5.666838 5.853301 8.364587 0.000000 4.794010 3.508243 2.737419 4.522708 3.457991 3.866161 2.176099 5.764670 3.913739 4.955002 1.096246 3.744318 3.433970 6.915956 3.839399 6.105833 5.039605 5.758875 2.178701 4.756198 3.917745 8.131310 4.907400 7.454423 5.894078 5.678390 3.442758 8.370111 5.841803 5.440497 0.000000 4.792672 2.737369 3.510231 3.455754 4.523765 2.176098 3.870396 3.909759 5.766313 3.433972 3.747303 1.096245 4.961149 5.029371 6.103826 3.842897 6.921024 3.917746 4.760317 2.178703 5.765685 5.884136 7.453295 4.908756 8.136119 3.442756 5.684322 5.836766 8.372182 4.338389 3.298661 0.000000 4.795185 3.505905 2.737408 4.521275 3.460293 3.862036 2.176112 5.762264 3.918356 3.731330 3.433976 4.956943 1.096250 6.098108 5.039374 6.917618 3.851765 4.744463 3.917746 5.759380 2.178692 7.447062 5.895545 8.131812 4.919099 5.673120 3.442754 8.366621 5.848312 3.277807 4.338387 5.446917 0.000000 3.704324 3.507833 4.554119 2.729762 4.726456 3.913967 5.762981 2.176003 6.010080 3.825071 6.900001 5.016341 6.082943 1.095717 7.156731 3.436410 6.370523 4.864511 8.094018 5.848689 7.409034 2.180207 8.393076 3.919500 7.733541 5.788272 8.320676 3.443676 8.649306 3.363217 7.005079 5.479928 5.497223 0.000000 3.702001 4.555129 3.509704 4.725771 2.729837 5.764661 3.917477 6.008882 2.176015 6.899739 3.824342 6.087234 5.023806 7.156070 1.095719 6.368409 3.436417 8.094396 4.865392 7.413239 5.856316 8.392072 2.180199 7.731314 3.919499 8.323035 5.793125 8.647606 3.443673 7.003027 3.356977 5.503562 5.489086 7.219116 0.000000 3.692986 3.516600 4.558776 2.729961 4.722990 3.931277 5.771469 2.176009 6.003896 5.039151 6.094618 3.839852 6.907800 3.436415 6.365206 1.095717 7.148165 5.874218 7.422168 4.883224 8.103924 3.919495 7.726566 2.180201 8.383381 5.812050 8.332936 3.443673 8.640314 5.502491 5.509417 3.369300 7.010405 4.338513 5.763174 0.000000 3.695353 4.557779 3.514752 4.723688 2.729900 5.769848 3.927819 6.005114 2.176004 6.090448 5.031842 6.908145 3.840733 6.367328 3.436411 7.148836 1.095717 7.418177 5.866908 8.103720 4.882680 7.728783 3.919497 8.384377 2.180209 8.330813 5.807614 8.641996 3.443680 5.503163 5.493420 7.012480 3.375568 5.765851 4.338519 7.210218 0.000000 7.098233 4.707190 5.560692 5.521532 6.779011 3.449695 5.521797 5.630500 8.019438 2.175961 6.216428 3.917397 5.291415 5.481386 9.035764 6.389413 8.431328 1.095906 6.657713 3.438573 5.802498 6.112444 10.258845 6.938479 9.730648 2.179911 6.470799 6.815439 10.576076 2.505612 6.699213 5.013639 5.095393 5.227383 8.990004 6.815555 7.879536 0.000000 7.096580 5.563361 4.707165 6.780637 5.518741 5.527554 3.449697 8.022264 5.624679 6.217191 2.175966 5.305712 3.917390 9.037800 5.476526 8.435896 6.380665 6.660912 1.095905 5.818428 3.438571 10.261741 6.105382 9.735785 6.928004 6.480900 2.179907 10.580384 6.805714 6.694902 2.505623 5.114298 5.013638 8.990665 5.225719 7.884872 6.806607 7.413424 0.000000 7.095646 4.707149 5.564701 5.517281 6.781403 3.449698 5.530681 5.621755 8.023545 3.917395 5.306317 2.175972 6.223671 6.368003 8.431975 5.483911 9.044192 3.438572 5.820402 1.095906 6.668295 6.915261 9.732803 6.110851 10.267798 2.179903 6.486235 6.801148 10.582151 5.013643 5.111330 2.505634 6.702660 6.788238 7.875977 5.243010 9.000825 4.346878 6.021443 0.000000 7.097373 5.561851 4.707147 6.779652 5.520197 5.524607 3.449699 8.020494 5.627934 5.291756 3.917394 6.222689 2.175958 8.427143 6.377152 9.041934 5.489192 5.804410 3.438573 6.665044 1.095906 9.727386 6.926205 10.264658 6.118400 6.476188 2.179912 10.577568 6.811384 5.092068 5.013638 6.706707 2.505606 7.870377 6.797520 8.999971 5.245032 6.000359 4.346882 7.422497 0.000000 5.727828 5.601955 6.845933 4.698520 7.028984 5.671868 8.063396 3.450293 8.337914 5.517714 9.064234 6.399389 8.456666 2.175497 9.365336 3.919566 8.776500 6.116344 10.266513 6.922968 9.733690 1.095788 10.627580 3.439739 10.112470 6.796772 10.573145 2.180080 10.968684 5.285231 9.031256 6.826899 7.914940 2.508278 9.288268 5.015271 8.204714 6.346854 11.081127 7.680566 10.189995 0.000000 5.726337 6.846592 5.603113 7.028517 4.698558 8.064587 5.674280 8.337050 3.450297 9.062756 5.514168 8.461127 6.407895 9.365216 2.175498 8.774549 3.919569 10.265705 6.114360 9.738117 6.931933 10.627127 1.095788 10.110398 3.439739 10.575043 6.801020 10.967337 2.180082 9.027388 5.275605 7.921920 6.838607 9.288961 2.508263 8.202040 5.015274 11.078757 6.340841 10.196391 7.692777 11.450849 0.000000 5.720488 5.607469 6.849045 4.698642 7.026652 5.683863 8.069485 3.450304 8.333450 6.421012 8.466005 5.523734 9.069341 3.919574 8.774081 2.175510 9.357422 6.948036 9.744508 6.127401 10.273604 3.439739 10.108382 1.095790 10.618713 6.817092 10.582824 2.180082 10.961579 6.851212 7.925128 5.281169 9.033923 5.015279 8.205578 2.508281 9.278912 7.710284 10.202560 6.353106 11.087477 4.347461 10.586378 0.000000 5.722045 6.848378 5.606301 7.027131 4.698610 8.068325 5.681459 8.334346 3.450301 8.461644 6.412657 9.070892 5.527417 8.776053 3.919569 9.357563 2.175507 9.740309 6.939480 10.274610 6.129806 10.110455 3.439738 10.619168 1.095789 10.581201 6.813410 10.962920 2.180081 7.918196 6.839561 9.037797 5.290798 8.208263 5.015277 9.278228 2.508286 10.196451 7.698538 11.090078 6.359608 10.589080 4.347463 11.440154 0.000000 8.012795 5.439065 6.354305 6.310572 7.672944 3.942621 6.200175 6.317666 8.948392 3.443506 6.368304 3.443509 6.365074 6.558780 9.668270 6.572895 9.672830 2.181642 6.692867 2.181635 6.689828 7.019380 10.944408 7.032628 10.948446 1.095912 6.850168 7.247682 11.535814 4.348934 6.575040 4.348937 6.569668 6.694645 9.352776 6.719228 9.361129 2.514126 7.123456 2.514113 7.118396 7.476816 11.583473 7.498899 11.590256 0.000000 8.012854 6.354193 5.439058 7.672869 6.310668 6.199956 3.942631 8.948251 6.317914 6.361262 3.443512 6.371736 3.443505 9.666836 6.561803 9.673953 6.570453 6.686213 2.181641 6.696256 2.181639 10.943095 7.022305 10.949411 7.030404 6.850109 1.095911 11.535630 7.248061 6.563109 4.348940 6.581175 4.348931 9.350263 6.699669 9.363358 6.714691 7.112441 2.514125 7.129240 2.514127 11.581387 7.481464 11.591994 7.494965 7.384286 0.000000 6.510378 6.406358 7.749961 5.427631 7.939136 6.383910 9.005793 3.941561 9.290074 6.621238 9.712433 6.611476 9.710347 3.443042 10.035769 3.443038 10.032493 7.057809 10.967396 7.048581 10.965559 2.181284 11.355735 2.181277 11.352838 7.264458 11.547745 1.095835 11.964001 6.771125 9.410554 6.754111 9.406826 4.349888 9.695054 4.349876 9.689026 7.513034 11.601163 7.497598 11.598080 2.513577 12.006511 2.513561 12.001650 7.855111 12.561718 0.000000 6.510418 7.749960 6.406355 7.939147 5.427639 9.005812 6.383915 9.290096 3.941566 9.709254 6.614442 9.713624 6.618434 10.036765 3.443043 10.031530 3.443042 10.964642 7.051575 10.968552 7.055284 11.356614 2.181284 11.351972 2.181279 11.547901 7.264780 11.964002 1.095835 9.404692 6.759261 9.412721 6.766019 9.696864 4.349881 9.687236 4.349885 11.596475 7.502501 11.603058 7.508681 12.007981 2.513579 12.000190 2.513565 12.561915 7.855526 13.013203 0.000000 C28H20S 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 0 368.3645999999997 AuxInfo=1/0/N:26,27,28,29,18,20,19,21,22,24,23,25,10,12,11,13,14,16,15,17,6,7,8,9,2,3,4,5,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:49SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s22s24;s23s25;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2148488 0.1236886 0.0884650 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= 23871 NPrTT= 121946 LenC2= 20186 LenP2D= 61585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.57D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 322 323 323 323 323 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1475.03053476787 -1475.12700941264 -0.096474644775 -1475.38219014862 -0.255180735976 -1474.58400483728 0.798185311336 -1475.37653659943 -0.792531762147 -1475.47432075637 -0.097784156948 -1475.47457982790 -0.000259071530 -1475.47468046288 -0.000100634972 -1475.47469004281 -0.000009579930 -1475.47416458878 0.000525454023 -1475.47418981240 -0.000025223620 -1475.47418601220 0.000003800200 -1475.47419029371 -0.000004281510 -1475.47419042037 -0.000000126663 -1475.47419042567 -0.000000005292 -1475.47419042624 -0.000000000570 -1475.47419042630 -0.000000000065 -1475.47419042628 0.000000000016 -1475.47419043 18 1.468586143769e+03 -8.667193946245e+03 3.112902732117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365992 IEndB= 365992 NGot= 402653184 MDV= 402418415 LenX= 402418415 LenY= 402303730 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652352 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= 740000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 6.45D+02 9.10D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.21D+02 2.36D+00. 150 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 7.49D-01 1.11D-01. 148 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 8.51D-04 2.19D-03. 121 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 1.71D-07 3.44D-05. 21 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.84D-11 3.58D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 5.91D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 743 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.857 -0.002 283.337 0.012 -0.185 262.746 621.022 -0.001 499.873 0.045 -0.643 617.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15223.400S Tue Jun 6 15:55:06 2017 -88.10834 -9.93257 -9.93256 -9.92212 -9.92211 -9.91416 -9.91398 -9.91366 -9.91366 -9.90826 -9.90825 -9.90752 -9.90752 -9.90746 -9.90746 -9.90719 -9.90719 -9.90717 -9.90717 -9.90272 -9.90271 -9.90239 -9.90239 -9.90225 -9.90224 -9.90134 -9.90133 -9.90133 -9.90132 -7.70964 -5.73153 -5.72686 -5.72134 -0.81250 -0.78110 -0.77619 -0.77128 -0.76676 -0.71228 -0.70339 -0.67981 -0.67935 -0.67502 -0.67499 -0.67017 -0.66932 -0.63932 -0.62789 -0.56380 -0.55794 -0.54641 -0.54582 -0.54170 -0.54034 -0.53897 -0.52575 -0.49556 -0.48710 -0.47432 -0.45883 -0.44722 -0.43965 -0.42565 -0.40839 -0.40628 -0.40391 -0.40189 -0.39914 -0.39694 -0.39573 -0.38521 -0.37378 -0.37364 -0.37170 -0.36945 -0.36803 -0.36780 -0.36272 -0.32985 -0.32274 -0.32164 -0.32045 -0.31571 -0.31524 -0.30694 -0.30435 -0.30431 -0.30083 -0.29741 -0.29700 -0.29364 -0.28669 -0.22857 -0.22853 -0.22734 -0.22384 -0.22202 -0.21898 -0.21845 -0.21556 -0.21520 -0.19866 -0.05017 -0.05003 -0.04700 -0.04035 -0.03745 -0.03578 -0.03148 -0.03046 -0.02516 0.01277 0.02752 0.06665 0.08802 0.09036 0.09579 0.09616 0.10310 0.10595 0.10979 0.12048 0.12827 0.13016 0.13027 0.13167 0.13441 0.13725 0.14160 0.14197 0.14339 0.14420 0.14554 0.15031 0.16031 0.16822 0.17574 0.18222 0.18729 0.19142 0.19333 0.20627 0.20941 0.21377 0.21708 0.21883 0.22218 0.22246 0.22437 0.23609 0.23815 0.23921 0.24622 0.25526 0.25893 0.25976 0.26403 0.27327 0.28038 0.28893 0.28979 0.29293 0.29831 0.29972 0.30839 0.30870 0.31465 0.32118 0.32180 0.32606 0.32626 0.33088 0.33519 0.34782 0.35108 0.35488 0.35558 0.36129 0.36253 0.36667 0.36697 0.36953 0.36974 0.37095 0.37325 0.37617 0.37795 0.38010 0.38739 0.39730 0.40414 0.40494 0.40827 0.41025 0.41095 0.41124 0.41425 0.41567 0.42210 0.42446 0.42525 0.42838 0.43034 0.43143 0.44713 0.44931 0.45879 0.46668 0.46822 0.47564 0.48075 0.48205 0.50005 0.50808 0.51424 0.51925 0.51926 0.53156 0.53986 0.55269 0.55978 0.56181 0.56374 0.57364 0.58098 0.58377 0.60074 0.60139 0.60441 0.61712 0.61883 0.61949 0.62178 0.62333 0.62847 0.63537 0.64029 0.64625 0.66554 0.68067 0.68109 0.68518 0.69392 0.69591 0.69879 0.71517 0.72623 0.72664 0.72747 0.72918 0.74244 0.75566 0.75945 0.79956 0.84781 0.85720 0.86341 0.87605 0.88195 0.89253 0.89941 0.91561 0.91964 0.92104 0.92707 0.92890 0.93392 0.94391 0.95772 0.97448 0.97646 0.98548 1.03175 1.03217 1.04712 1.05120 1.05667 1.07086 1.08700 1.09690 1.10435 1.13312 1.13583 1.14834 1.15213 1.16818 1.17446 1.19319 1.20051 1.21559 1.23105 1.23198 1.25059 1.26058 1.26218 1.29145 1.31309 1.33250 1.33938 1.38383 1.40233 1.49257 1.50111 1.53515 1.55930 5.11414 5.13469 5.31925 7.51452 22.25714 22.38379 22.40757 22.46358 22.48522 22.54742 22.54928 22.55183 22.55986 22.57270 22.57596 22.59475 22.60852 22.62433 22.65395 22.66925 22.66938 22.68128 22.68244 22.68919 22.69104 22.71270 22.73149 22.76809 22.77586 22.78485 22.79320 22.81492 191.78603 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 S C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.247786 0.367328 0.367347 -0.572326 -0.572344 0.338116 0.338115 0.392803 0.392809 -0.394447 -0.394454 -0.394517 -0.394513 -0.374617 -0.374730 -0.375251 -0.375137 -0.231198 -0.231100 -0.231032 -0.231126 -0.227324 -0.227370 -0.227285 -0.227237 -0.245762 -0.245763 -0.239557 -0.239558 0.226519 0.226526 0.226570 0.226561 0.238185 0.238250 0.238555 0.238488 0.225178 0.225171 0.225163 0.225170 0.227481 0.227480 0.227468 0.227470 0.226878 0.226879 0.229175 0.229175 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 C C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.247786 0.367328 0.367347 -0.572326 -0.572344 0.338116 0.338115 0.392803 0.392809 -0.167928 -0.167928 -0.167947 -0.167952 -0.136432 -0.136480 -0.136696 -0.136649 -0.006020 -0.005929 -0.005869 -0.005956 0.000158 0.000110 0.000183 0.000233 -0.018884 -0.018884 -0.010382 -0.010382 -0.00033 -2.52443247e-05 3.84611269e-01 2.88380297e-04 3.78857028e+02 -2.02492834e-03 2.83336705e+02 1.15487081e-02 -1.84636032e-01 2.62746243e+02 -50.9174 -50.6655 -41.9252 -38.6491 -8.8998 -7.0318 -3.9441 -1.2657 -0.1633 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.8969 -50.6161 -41.8368 -38.6292 25.7183 34.1271 39.4508 40.7101 45.5470 87.2531 97.6620 114.1359 209.3503 212.0603 219.9532 224.9925 228.9689 234.5838 235.0683 324.4879 342.6207 398.0340 398.1445 399.2953 399.5033 416.6392 453.6471 478.2529 497.7939 511.6658 513.8259 581.1460 592.2215 606.7984 611.0589 617.5513 617.9382 633.2111 642.2958 648.4400 689.5288 700.5808 701.5287 704.1038 704.1403 736.5791 737.7440 761.0540 762.9313 798.3216 810.4942 838.0849 845.8511 848.6779 851.5053 853.4284 911.5480 920.7647 921.7584 926.8691 932.6416 965.9487 971.2610 972.9619 975.1874 975.8297 988.7812 988.9406 989.8918 990.6924 992.7125 993.2815 995.9534 995.9912 1024.5362 1026.1229 1027.9530 1032.2092 1075.3110 1075.9778 1076.2438 1076.5255 1102.4463 1171.1866 1171.3194 1171.8454 1171.9406 1182.4468 1184.3145 1184.4079 1185.9124 1187.7642 1231.5045 1305.7861 1306.8892 1308.9093 1309.4678 1309.9040 1365.2465 1367.7697 1367.9901 1369.1352 1369.1574 1428.0661 1428.8957 1429.7130 1429.8181 1458.7066 1468.1265 1485.5332 1486.7844 1538.8089 1572.1103 1581.2265 1581.9904 1584.2145 1584.4326 1611.2731 1612.3180 1617.6085 1617.6922 3119.3208 3119.9835 3122.7108 3123.5695 3123.6000 3124.6137 3130.0988 3130.1523 3136.0394 3137.3261 3142.4871 3142.5757 3145.1819 3146.2622 3151.0839 3151.1932 3162.2125 3162.6227 3165.2962 3165.4700 4.1239 3.7594 3.6777 3.6951 5.4447 5.4407 5.4187 5.4988 5.5450 6.0369 5.0600 5.3160 5.9961 6.1467 5.0270 4.6149 4.2645 6.4769 4.7499 7.2359 8.6326 2.8111 2.8106 2.7957 2.8283 4.6523 7.1455 7.5276 3.9013 3.3830 3.4739 5.1686 7.5173 7.7034 6.4805 6.5427 6.5118 7.7906 6.6920 6.8666 4.8475 1.8748 1.5953 1.5158 1.7659 10.0025 2.1002 1.9164 1.8238 3.0964 3.7396 4.0518 1.2481 1.2463 1.2460 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