Gaussian 09 GINC-KIMIK2023 CBGUSER 000057604 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 318.2182999999998 0 1 AuxInfo=1/0/N:25,23,24,21,22,18,16,8,9,11,12,15,6,10,20,17,7,14,13,19,5,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:46OOOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s3s7;s2s8;s2s9;s1;s3s13;s13;s14;s15;s16s17;s4s17;s19;s20;s20;s21;s22;s23s24;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25916.inp" -scrdir="/scratch/" chk=000057604.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000057604 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 13 11 12 10 14 19 6 8 9 7 26 27 10 28 11 29 30 12 31 32 33 34 35 36 37 38 14 15 16 17 39 18 40 18 19 41 20 21 22 23 42 24 43 25 44 25 45 46 1.4342 1.37 1.4281 1.428 1.4311 1.3699 1.24 1.4614 1.4695 1.4695 1.5216 1.0983 1.0989 1.523 1.0964 1.5259 1.0977 1.0931 1.526 1.0959 1.0979 1.0942 1.0978 1.0969 1.0947 1.0947 1.0969 1.3965 1.3952 1.3951 1.395 1.0875 1.3951 1.0865 1.3952 1.4544 1.0871 1.4941 1.3753 1.3754 1.3949 1.0844 1.3949 1.0854 1.3948 1.0861 1.3949 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 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 7 11 10 6 6 8 5 5 5 7 7 26 1 1 1 6 6 10 5 5 5 11 11 29 5 5 5 12 12 31 3 3 3 7 7 33 2 2 2 8 8 35 2 2 2 9 9 37 1 1 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 4 4 17 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 13 12 14 8 9 9 7 26 27 26 27 27 6 10 28 10 28 28 11 29 30 29 30 30 12 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 14 15 15 13 16 16 17 39 39 18 40 40 18 19 19 17 41 41 17 20 20 21 22 22 23 42 42 24 43 43 25 44 44 25 45 45 24 46 46 112.1191 110.8197 111.9513 110.8011 110.8033 110.0297 111.2434 109.9982 111.4628 108.9235 109.3552 105.6809 107.7335 109.7133 105.1656 111.3413 111.6548 110.9845 109.8291 110.495 112.5262 109.5727 105.7923 108.4918 109.8523 110.3122 110.2832 108.9214 109.3639 108.0699 110.211 106.4478 108.2779 112.0602 111.7809 107.8409 110.3645 109.4923 107.6308 111.693 109.9413 107.5957 110.383 107.6916 109.4965 109.9046 111.6416 107.6041 122.82 117.1095 120.0687 122.8165 117.129 120.0529 119.818 119.9151 120.2633 119.8243 120.5476 119.6245 120.101 119.9807 119.9173 120.1059 119.3027 120.5911 120.2673 117.3223 122.4104 118.5574 118.5598 122.8828 118.5626 123.5593 117.8781 118.5536 122.7796 118.6668 119.9979 120.0295 119.9725 120.0007 120.0263 119.973 120.0024 120.002 119.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 12 12 12 11 11 11 14 14 14 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 5 5 5 26 26 26 27 27 27 1 1 1 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 15 15 1 1 14 14 3 3 13 13 13 13 39 39 14 14 40 40 15 15 19 19 15 15 18 18 4 4 17 17 19 19 22 22 19 19 21 21 20 20 42 42 20 20 43 43 21 21 44 44 22 22 45 45 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 13 13 11 11 11 12 12 12 10 10 10 14 14 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 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 25 25 25 25 6 10 28 14 15 8 35 36 9 37 38 7 33 34 13 16 7 26 27 7 26 27 11 29 30 11 29 30 12 31 32 12 31 32 1 10 28 1 10 28 1 10 28 3 33 34 3 33 34 3 33 34 2 35 36 2 35 36 2 35 36 2 37 38 2 37 38 2 37 38 3 16 3 16 17 39 17 39 18 40 18 40 18 19 18 19 17 41 17 41 16 41 16 41 4 20 4 20 21 22 21 22 23 42 23 42 24 43 24 43 25 44 25 44 25 45 25 45 24 46 24 46 23 46 23 46 -167.7123 -46.35 73.0733 15.8257 -164.6643 59.7839 -63.5582 179.7637 -59.7352 -179.7184 63.5575 -46.4987 -168.2333 76.0495 15.6832 -164.7743 58.7598 179.5405 -63.5787 -178.81 -58.0294 58.8515 179.5318 58.5365 -62.903 56.6523 -64.343 174.2175 -179.4861 60.4301 -58.8716 -56.6079 -176.6916 64.0066 -179.8214 59.8368 -64.83 58.7684 -61.5734 173.7598 -56.2727 -176.6145 58.7187 64.1913 -177.466 -56.2731 -176.6408 -58.2981 62.8948 -51.5984 66.7443 -172.0628 -58.0365 64.0175 -176.6144 63.5126 -174.4334 -55.0653 -179.7191 -57.6652 61.7029 57.9447 176.5862 -64.0923 178.8698 -62.4887 56.8328 -63.2237 55.4177 174.7393 1.1402 -178.3894 -178.3559 2.1145 179.0243 -0.2869 -1.4514 179.2374 178.9862 -0.324 -1.458 179.2318 0.1396 -179.5102 179.4484 -0.2015 0.1465 -179.6349 179.4631 -0.3183 0.5132 -179.7082 -179.8367 -0.0582 89.6553 -90.3503 -89.9951 89.9992 -179.9696 0.0119 0.0359 -179.9826 179.9968 0.0097 0.0161 -179.971 -179.9854 0.0067 -0.0047 179.9873 -0.0201 179.9991 179.9677 -0.0131 -0.0027 179.9985 -179.995 0.0062 0.0133 -179.9918 179.9941 -0.011 -0.0017 -179.9966 179.9971 0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 276 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 14323 LenP2D= 44462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.91D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00428 0.00540 0.00769 0.00968 0.01030 0.01241 0.01750 0.01779 0.01865 0.01980 0.02031 0.02108 0.02126 0.02138 0.02151 0.02155 0.02157 0.02157 0.02158 0.02177 0.02184 0.02200 0.02224 0.02246 0.02282 0.02326 0.03087 0.03313 0.04078 0.04419 0.04527 0.04694 0.04847 0.05094 0.05245 0.05385 0.05592 0.05647 0.05828 0.06100 0.06340 0.06452 0.08109 0.08597 0.08880 0.09003 0.09046 0.09452 0.10833 0.11009 0.11288 0.11618 0.11696 0.12955 0.13320 0.14704 0.15204 0.15601 0.15808 0.15998 0.16002 0.16012 0.16018 0.16027 0.16184 0.16647 0.17974 0.18616 0.20861 0.21377 0.21958 0.21995 0.22347 0.22889 0.23147 0.23624 0.24508 0.24789 0.24941 0.25455 0.27221 0.28306 0.28518 0.28905 0.29505 0.31367 0.32445 0.33399 0.33840 0.33898 0.33930 0.33966 0.34000 0.34074 0.34083 0.34161 0.34263 0.34273 0.34361 0.34681 0.34934 0.35089 0.35152 0.35213 0.35256 0.35267 0.35272 0.35340 0.35481 0.35628 0.36570 0.38726 0.39368 0.40076 0.40301 0.41713 0.42450 0.42633 0.43475 0.44785 0.46005 0.46364 0.46473 0.46715 0.46907 0.48497 0.48776 0.49314 0.50531 0.80517 9.78290 RFO step: Lambda=-2.64066692D-06. 1 2 3 0.00187600 0.00000170 0.00000000 0.00000084 0.00000017 0.00000017 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 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 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 2.81082 2.67365 2.78045 2.78073 2.80016 2.65672 2.40825 2.79864 2.81458 2.81175 2.90064 2.09145 2.10963 2.89542 2.09514 2.90571 2.11437 2.08958 2.90551 2.09124 2.11370 2.07876 2.09425 2.10058 2.08322 2.08336 2.10130 2.69289 2.65661 2.66985 2.68262 2.06732 2.65178 2.06781 2.69278 2.83171 2.06739 2.84566 2.68585 2.68604 2.66991 2.06951 2.66295 2.06934 2.67264 2.07058 2.67712 2.07046 2.07112 1.97983 1.91223 1.97816 1.97192 1.96569 1.91972 1.93798 1.89796 1.97421 1.89509 1.88817 1.86776 1.84764 1.90666 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2.07111 1.97974 1.91198 1.97813 1.97154 1.96588 1.91980 1.93800 1.89838 1.97405 1.89491 1.88828 1.86755 1.84745 1.90692 1.88309 1.97365 1.94609 1.90365 1.91827 1.93668 1.91507 1.90796 1.90358 1.88166 1.91562 1.90209 1.94673 1.90940 1.90229 1.88724 1.92613 1.84937 1.90030 1.93483 1.92503 1.92661 1.94055 1.91526 1.84129 1.91178 1.93865 1.91526 1.93950 1.84152 1.91412 1.93980 1.91260 1.91520 2.12854 2.05869 2.09592 2.13395 2.05876 2.09043 2.09988 2.06392 2.11833 2.09427 2.06542 2.12346 2.07840 2.14212 2.06058 2.10646 2.11206 2.06466 2.09383 2.08451 2.10483 2.14200 2.06015 2.07886 2.09972 2.09134 2.09158 2.10378 2.06354 2.11583 2.09712 2.09106 2.09500 2.09501 2.09394 2.09422 2.09159 2.09548 2.09609 -2.93585 -0.80540 1.26207 0.26277 -2.86966 1.01328 -1.10447 3.11659 -1.01785 -3.12212 1.09947 -0.79899 -2.89470 1.31622 0.24505 -2.90593 1.38936 -2.80968 -0.73738 -2.70546 -0.62132 1.45099 -3.06670 1.10405 -0.97352 1.00345 -1.10898 3.09663 3.06003 0.96934 -1.11304 -1.00695 -3.09764 1.10316 -2.98697 1.20908 -0.94365 1.21000 -0.87713 -3.02986 -0.81094 -2.89807 1.23238 1.09420 3.13767 -1.00623 -3.13637 -1.09290 1.04639 -0.96039 1.08307 -3.06082 -1.01358 1.10621 -3.05842 1.11603 -3.04737 -0.92882 -3.11373 -0.99394 1.12461 1.02216 3.06736 -1.09606 3.10838 -1.12960 0.99017 -1.11456 0.93064 3.05040 0.04144 -3.09061 -3.10951 0.04163 3.11026 0.01737 -0.02235 -3.11523 3.12940 -0.00274 -0.02134 3.12971 -0.01670 -3.08752 3.07464 0.00382 -0.01812 3.12440 3.11369 -0.02697 0.03719 -3.10531 3.11132 -0.03118 2.66165 -0.47500 -0.40985 2.73669 2.58397 -0.48597 -0.56254 2.65070 -3.07913 0.02703 -0.00993 3.09624 3.09718 -0.03475 0.02458 -3.10735 -0.01035 3.12503 -3.11651 0.01887 -0.01890 3.12858 3.11274 -0.02297 0.01621 -3.13426 -3.11915 0.01356 -0.00164 -3.13434 3.13407 0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001118 0.000170 0.008787 0.001876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.233628e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 13 11 12 10 14 19 6 8 9 7 26 27 10 28 11 29 30 12 31 32 33 34 35 36 37 38 14 15 16 17 39 18 40 18 19 41 20 21 22 23 42 24 43 25 44 25 45 46 1.4874 1.4148 1.4714 1.4715 1.4818 1.4059 1.2744 1.481 1.4894 1.4879 1.535 1.1067 1.1164 1.5322 1.1087 1.5376 1.1189 1.1058 1.5375 1.1066 1.1185 1.1 1.1082 1.1116 1.1024 1.1025 1.112 1.425 1.4058 1.4128 1.4196 1.094 1.4033 1.0942 1.425 1.4985 1.094 1.5059 1.4213 1.4214 1.4129 1.0951 1.4092 1.095 1.4143 1.0957 1.4167 1.0956 1.096 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 11 10 6 6 8 5 5 5 7 7 26 1 1 1 6 6 10 5 5 5 11 11 29 5 5 5 12 12 31 3 3 3 7 7 33 2 2 2 8 8 35 2 2 2 9 9 37 1 1 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 4 4 17 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 13 12 14 8 9 9 7 26 27 26 27 27 6 10 28 10 28 28 11 29 30 29 30 30 12 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 14 15 15 13 16 16 17 39 39 18 40 40 18 19 19 17 41 41 17 20 20 21 22 22 23 42 42 24 43 43 25 44 44 25 45 45 24 46 46 113.4361 109.5629 113.34 112.9829 112.626 109.992 111.038 108.745 113.1139 108.5809 108.1844 107.0148 105.8617 109.2436 107.8897 113.0912 111.4989 109.072 109.9063 110.9639 109.7204 109.3107 109.081 107.8121 109.7548 108.9852 111.5431 109.3925 108.9944 108.1331 110.3655 105.9511 108.8813 110.8567 110.2961 110.3883 111.1841 109.7402 105.5013 109.534 111.0769 109.7336 111.1272 105.5112 109.6783 111.1346 109.5826 109.733 121.9575 117.9567 120.0838 122.2611 117.968 119.7688 120.3268 118.2363 121.3755 119.994 118.3427 121.6611 119.0709 122.7589 118.0509 120.6966 121.0181 118.2852 119.9644 119.4244 120.6106 122.7565 118.0194 119.1008 120.309 119.8367 119.8222 120.5409 118.2228 121.2339 120.1577 119.8019 120.0395 120.0372 119.9697 119.9922 119.8367 120.0648 120.0965 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0011|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 13 13 7 7 12 12 12 11 11 11 14 14 14 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 5 5 5 26 26 26 27 27 27 1 1 1 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 15 15 1 1 14 14 3 3 13 13 13 13 39 39 14 14 40 40 15 15 19 19 15 15 18 18 4 4 17 17 19 19 22 22 19 19 21 21 20 20 42 42 20 20 43 43 21 21 44 44 22 22 45 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 13 13 11 11 11 12 12 12 10 10 10 14 14 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 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 25 25 25 6 10 28 14 15 8 35 36 9 37 38 7 33 34 13 16 7 26 27 7 26 27 11 29 30 11 29 30 12 31 32 12 31 32 1 10 28 1 10 28 1 10 28 3 33 34 3 33 34 3 33 34 2 35 36 2 35 36 2 35 36 2 37 38 2 37 38 2 37 38 3 16 3 16 17 39 17 39 18 40 18 40 18 19 18 19 17 41 17 41 16 41 16 41 4 20 4 20 21 22 21 22 23 42 23 42 24 43 24 43 25 44 25 44 25 45 25 45 24 46 24 46 23 46 23 -168.2197 -46.144 72.304 15.0524 -164.4278 58.0452 -63.2911 178.558 -58.307 -178.8642 63.0115 -45.7882 -165.8595 75.4099 14.0356 -166.5054 79.5664 -161.0241 -42.2848 -155.0461 -35.6366 83.1027 -175.7 63.2773 -55.7567 57.503 -63.5198 177.4462 175.3013 55.5226 -63.7961 -57.7018 -177.4805 63.2008 -171.0284 69.3931 -53.9543 69.464 -50.1146 -173.4619 -46.3445 -165.923 70.7296 62.6975 179.7704 -57.6552 -179.6866 -62.6137 59.9607 -55.0098 62.0632 -175.3625 -58.0674 63.3895 -175.2319 63.9439 -174.5992 -53.2205 -178.3986 -56.9417 64.437 58.5617 175.7391 -62.8128 178.0914 -64.7312 56.7168 -63.867 53.3104 174.7584 2.383 -177.0665 -178.1476 2.4028 178.1992 1.0084 -1.2912 -178.4819 179.3022 -0.1599 -1.2248 179.313 -0.9681 -176.9176 176.133 0.1835 -1.0583 179.0091 178.3856 -1.5471 2.1575 -177.908 178.2981 -1.7674 152.562 -27.1438 -23.4267 156.8676 148.0802 -27.8435 -32.2125 151.8638 -176.4747 1.4621 -0.5932 177.3436 177.4993 -1.9492 1.4224 -178.0261 -0.582 179.0656 -178.519 1.1286 -1.0734 179.2657 178.3582 -1.3026 0.9419 -179.574 -178.7049 0.7792 -0.1169 -179.6008 179.5439 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 318.2182999999998 AuxInfo=1/0/N:25,23,24,21,22,18,16,8,9,11,12,15,6,10,20,17,7,14,13,19,5,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:46OOOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s3s7;s2s8;s2s9;s1;s3s13;s13;s14;s15;s16s17;s4s17;s19;s20;s20;s21;s22;s23s24;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.391905 0.000000 2.881598 6.600803 0.000000 5.472683 11.502782 6.333760 0.000000 3.692187 2.846256 4.240362 9.045897 0.000000 2.387765 4.196771 3.771386 7.817823 1.461379 0.000000 1.434158 5.117277 2.423563 6.633199 2.462166 1.521597 0.000000 4.180998 2.425813 4.463951 9.109950 1.469510 2.412543 2.881253 0.000000 4.800171 2.426110 5.649271 10.210402 1.469538 2.412596 3.770725 2.407964 0.000000 2.418679 5.505838 1.431090 7.081540 2.951922 2.514286 1.523034 3.499495 4.294716 0.000000 5.648173 1.428131 5.482459 10.532608 2.451338 3.758856 4.284736 1.525890 2.826669 4.570170 0.000000 6.110399 1.428001 6.463172 11.476239 2.451838 3.759267 4.913371 2.826769 1.526048 5.191050 2.351265 0.000000 1.369992 7.429734 2.429122 4.467957 4.773934 3.623614 2.326649 5.115838 6.009523 2.687829 6.515050 7.222313 0.000000 2.429240 7.514953 1.369903 4.986690 4.988835 4.154431 2.693463 5.226482 6.357077 2.321715 6.442272 7.368898 1.396549 0.000000 2.359124 8.655266 3.690084 3.209434 6.013440 4.746811 3.601536 6.331858 7.159282 4.071427 7.779818 8.451806 1.395193 2.418556 0.000000 3.690003 8.791774 2.359235 4.474264 6.349934 5.548603 4.076904 6.497463 7.736108 3.597335 7.644795 8.698861 2.418305 1.395125 2.794627 0.000000 3.642088 9.785888 4.157494 2.338985 7.182351 6.003659 4.725446 7.417814 8.406715 4.908739 8.803606 9.632942 2.414179 2.788756 1.395023 2.417730 0.000000 4.157334 9.845398 3.642206 3.211094 7.325167 6.337487 4.914021 7.487606 8.657987 4.720660 8.742975 9.741826 2.788511 2.414235 2.417634 1.395066 1.395201 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2.606569 4.922697 6.984559 6.282592 4.798831 7.514311 8.238519 4.051942 8.424787 9.062976 3.436373 2.159007 3.925543 1.094238 3.459428 2.185968 4.691875 6.001082 6.343063 7.193078 7.737633 8.445253 8.686199 6.500225 6.865789 4.807473 8.243661 6.794384 8.111285 8.949747 4.620080 4.384143 7.937902 9.049259 10.048806 8.626547 5.018288 0.000000 5.328793 11.220206 4.592482 2.527681 8.545784 7.533861 6.097173 8.988019 9.817870 5.826625 10.131450 10.860349 3.915585 3.437583 3.433653 2.179042 2.169056 1.094018 2.672497 4.116226 4.829885 5.108627 6.217107 6.435657 6.910182 7.733298 7.805076 6.117136 9.483772 8.215504 9.715118 10.322238 6.652556 6.022794 9.841448 10.666216 11.830467 10.606710 4.350573 2.541512 0.000000 4.372957 10.830879 5.851828 3.973479 7.968866 6.527649 5.789331 8.687606 8.826907 6.089239 10.142894 10.258622 3.744741 4.640187 2.698230 4.730792 2.831874 3.964327 2.799013 2.183625 1.095137 3.444423 2.175876 3.923799 3.440825 6.321807 6.400836 6.351311 8.772211 8.314921 8.555102 8.928678 7.188297 5.755591 10.259793 10.792639 10.981185 10.373392 2.451334 5.705005 4.538984 0.000000 7.012647 13.262270 8.251263 2.551031 10.636021 9.328705 8.343669 10.825387 11.785281 8.911519 12.256443 13.098588 6.144117 6.855114 4.769276 6.397340 4.081413 5.086535 2.671902 2.166010 3.433321 1.095046 3.920289 2.187508 3.448442 9.560840 8.974070 8.353976 10.801139 10.127744 11.834495 11.821434 9.926622 9.036246 12.402914 12.587223 13.965391 13.254753 4.494808 7.247700 5.022966 4.336432 0.000000 6.134978 12.130934 8.128488 5.764996 9.411239 7.931413 7.576715 10.113627 10.030818 8.097750 11.620962 11.548926 5.910021 6.998064 4.890297 7.217099 5.183081 6.418098 4.741746 3.449147 2.176127 3.921282 1.095706 3.443382 2.179982 7.609656 7.559018 8.195468 9.962305 9.895449 9.738574 9.885406 9.176669 7.661789 11.920545 12.235429 12.122173 11.844566 4.207829 8.204443 6.911836 2.502117 5.015684 0.000000 8.230084 14.339178 10.007931 4.913394 11.754556 10.358830 9.672807 11.995506 12.710165 10.396719 13.501285 14.130360 7.666511 8.640188 6.283130 8.421602 5.972747 7.184438 4.683684 3.449493 3.924649 2.174560 3.442696 1.095638 2.181553 10.458225 9.828587 9.830616 11.779860 11.457122 12.717037 12.554445 11.457421 10.365610 13.807557 13.838075 14.876994 14.436655 5.649747 9.362746 7.261061 5.019409 2.524429 4.349180 0.000000 7.867887 13.825433 9.953083 6.124095 11.215987 9.755169 9.347865 11.677558 11.928898 10.053498 13.214003 13.432983 7.570201 8.693268 6.326472 8.742971 6.383155 7.696134 5.440373 3.936671 3.443156 3.440713 2.180491 2.182967 1.095992 9.619013 9.210706 9.760461 11.401480 11.352416 11.789343 11.683315 11.135529 9.790823 13.589831 13.676697 14.040872 13.805200 5.535640 9.745678 7.997155 4.345255 4.357220 2.511909 2.513955 0.000000 0.4614289 0.0780877 0.0707253 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= 269 269 269 269 269 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 14387 LenP2D= 44296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.84D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1128.50044335614 -1128.55421237297 -0.053769016833 -1128.74235717158 -0.188144798609 -1126.62300533075 2.119351840839 -1128.58605267155 -1.963047340808 -1128.83058477714 -0.244532105588 -1128.84035544741 -0.009770670272 -1128.84205179845 -0.001696351038 -1128.84223683838 -0.000185039924 -1128.84224301697 -0.000006178594 -1128.84228150151 -0.000038484544 -1128.84228137916 0.000000122353 -1128.84228196470 -0.000000585535 -1128.84228202867 -0.000000063977 -1128.84228208296 -0.000000054284 -1128.84228208603 -0.000000003074 -1128.84228208614 -0.000000000113 -1128.84228208612 0.000000000022 -1128.84228209 18 1.125304504883e+03 -6.758916388293e+03 2.442059970013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.26301394e-01 1.07925532e+00 1.20273169e+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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000170605 0.027647087 -0.009856285 0.027726640 -0.000983605 -0.017672100 0.009492676 -0.021365457 0.012411304 -0.003810220 -0.024147226 -0.040533097 -0.005121007 -0.003599990 0.008365979 -0.005505168 0.002567264 0.002627170 0.017631581 0.002886742 0.004029922 0.010147020 -0.009769449 0.007917893 0.003871245 -0.000661114 0.010703323 0.018419986 0.003769202 0.006176541 -0.006057799 -0.008852282 -0.005552608 -0.001480193 0.014514385 0.003986914 -0.019833040 0.003835598 -0.006762048 -0.013755079 -0.014189145 0.003394268 -0.003161999 0.003260759 -0.003515620 -0.007063895 -0.006040494 0.002004441 0.010867611 0.006116806 0.009182825 -0.002823474 -0.011255039 0.007549098 -0.025465922 0.013316881 0.001585342 0.042011188 -0.025452559 -0.009558943 0.000070837 0.017651441 0.028095929 -0.031672691 0.006827435 -0.012217547 0.002203082 0.007063823 0.012555382 -0.010106268 -0.000398567 -0.008036713 -0.008430630 0.008447433 0.007221578 -0.000893312 0.002965710 0.005329286 -0.002504495 0.002392625 -0.013243508 0.005476329 -0.008049875 -0.000322521 0.000338372 0.001353080 -0.013396185 -0.007945161 -0.002701489 0.001771135 -0.004218751 0.004282266 0.004137687 0.002114041 0.005735978 -0.012086165 0.004606093 0.000145751 -0.001279895 -0.000778792 0.009675514 0.000809985 -0.004421301 -0.002978533 0.010144593 0.003638951 -0.002360316 -0.004820219 0.004993080 0.002729654 -0.003156757 -0.003851744 -0.001573181 0.010443474 0.002166347 0.004127336 -0.002684488 0.004505912 -0.002574266 0.003640010 -0.004493573 -0.002819106 0.000552998 0.007564390 -0.004397991 -0.001339293 0.005434545 -0.005353914 -0.004442461 0.000805407 0.003279436 0.005748957 -0.005848385 0.000914207 -0.002831297 -0.004671829 0.004017184 0.002921714 0.042011188 0.010702599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.87938491903 -1128.87941707574 -0.000032156709 -1128.87941512540 0.000001950346 -1128.87941742803 -0.000002302630 -1128.87941745234 -0.000000024315 -1128.87941746692 -0.000000014572 -1128.87941746760 -0.000000000685 -1128.87941746762 -0.000000000020 -1128.87941746766 -0.000000000037 -1128.87941747 9 1.123402688200e+03 -6.687760997504e+03 2.407713806824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809257 -18.805931 -18.768265 -18.744589 -14.014521 -9.983228 -9.979841 -9.978140 -9.975119 -9.969190 -9.949949 -9.949731 -9.945026 -9.937004 -9.936597 -9.920551 -9.920194 -9.918702 -9.917413 -9.916550 -9.915184 -9.915053 -9.913585 -9.911491 -9.911177 -1.001454 -0.967363 -0.942746 -0.937918 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0.78974 0.92749 0.83640 -0.04275 0.04715 0.16782 1.17432 0.81390 0.74565 0.60972 0.90265 0.91952 0.80921 0.10205 0.21214 0.23305 1.17433 0.81406 0.74660 0.57915 0.91002 0.90841 0.81502 0.03939 0.16777 0.22692 1.17434 0.81389 0.75007 0.45893 0.89477 0.89832 0.81869 -0.12483 -0.16999 0.15025 1.17438 0.81402 0.75205 0.56595 0.92908 0.90117 0.78009 0.12594 0.13693 0.19487 1.17459 0.81369 0.78534 0.41299 0.88980 0.88697 0.70028 0.06849 0.06921 0.20574 1.17437 0.81387 0.75355 0.45675 0.85836 0.89449 0.84818 0.02543 -0.11405 -0.00459 1.17440 0.81397 0.75426 0.56367 0.85696 0.89928 0.84940 0.21236 0.03620 0.20647 1.17441 0.81400 0.75546 0.56100 0.82944 0.93422 0.83845 0.13307 0.12232 0.20155 1.17441 0.81414 0.75470 0.52607 0.84364 0.91669 0.84549 0.09347 0.11602 0.15424 1.17441 0.81414 0.75465 0.53415 0.85764 0.90253 0.84539 0.19492 -0.01832 0.17283 1.17444 0.81414 0.75790 0.53711 0.84224 0.92420 0.82752 0.12814 0.12660 0.09917 0.51309 0.27309 0.50899 0.26671 0.51557 0.23475 0.50893 0.28963 0.51556 0.27591 0.51399 0.27258 0.50960 0.29099 0.50987 0.23330 0.51083 0.27464 0.51190 0.29507 0.51522 0.26472 0.51536 0.26624 0.51178 0.29574 0.51026 0.20022 0.51065 0.23461 0.51026 0.21347 0.51528 0.21880 0.51126 0.21783 0.51562 0.25436 0.51547 0.25313 0.51555 0.25282 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 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 H H H H H H H H H H H H H H H H H H H H H -0.284703 -0.242449 -0.243231 -0.230113 -0.113460 -0.405367 -0.066345 -0.336434 -0.347664 -0.326267 -0.319922 -0.315889 0.244838 0.220508 -0.522219 -0.381667 0.335561 -0.374480 -0.007088 0.293631 -0.366966 -0.363917 -0.238866 -0.232349 -0.231476 0.213822 0.224306 0.249685 0.201436 0.208522 0.213423 0.199403 0.256821 0.214532 0.193037 0.220051 0.218409 0.192474 0.289522 0.254744 0.276272 0.265919 0.270908 0.230019 0.231398 0.231629 0.00000 1.21886297e+00 1.42495166e+00 4.00743294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0980 3.6219 1.0186 4.8737 -161.2952 -145.8595 -141.8002 -17.3476 9.6860 3.1473 -11.6435 3.7921 7.8514 -17.3476 9.6860 3.1473 -163.0492 53.6214 -51.4623 -11.0171 89.4598 10.6008 -6.9437 7.0489 2.6175 38.2182 -17985.3871 -2227.3964 -885.0907 -980.4614 914.9786 -307.6102 216.6462 6.3017 270.1722 -3033.7377 -2741.2136 -531.2777 194.7806 -15.4435 -65.3281 0 -1128.8794175 5.736E-9 2.078E-4 -8.656668,2.8193335,5.8373345,-12.8974897,7.2013242,2.3399226 C01 [X(C20H21N1O4)] 1.218863 1.4249517 0.4007433 @ -0.000235366 -0.000071831 0.000004198 0.000030139 0.000016921 -0.000211060 -0.000203491 -0.000001891 -0.000090419 0.000395161 0.000540674 0.000467047 0.000134021 0.000304122 -0.000221055 -0.000049251 -0.000283887 -0.000021225 -0.000718812 -0.000057553 0.000516578 -0.000096384 0.000069870 -0.000066489 0.000419285 0.000087514 0.000190580 0.000695773 -0.000328579 0.000074352 0.000015521 -0.000030273 -0.000145527 0.000233415 0.000125251 0.000174093 -0.000076626 -0.000252583 0.000114335 -0.000300564 0.000131176 -0.000193185 0.000084671 0.000021788 0.000011321 0.000023102 0.000032289 -0.000025143 0.000274902 -0.000572497 0.000390378 -0.000306740 0.000232265 -0.000229245 -0.000179397 -0.000232819 -0.000936847 -0.000288602 0.000210899 0.000169007 -0.000081421 0.000225733 0.000044048 0.000028407 0.000065215 0.000133507 0.000059855 -0.000231953 -0.000071744 0.000133505 -0.000109899 0.000068778 0.000080719 -0.000182393 0.000018113 -0.000205555 -0.000103812 -0.000343826 0.000239380 -0.000051667 0.000018384 -0.000055913 0.000033657 0.000077141 0.000089300 -0.000104966 0.000158499 0.000147351 0.000115673 -0.000003818 0.000052424 0.000017092 -0.000148121 0.000079585 -0.000130146 0.000120033 -0.000196551 0.000340650 0.000059166 0.000124186 0.000004076 -0.000166768 -0.000034465 0.000046944 -0.000125580 -0.000067624 -0.000106514 0.000099173 -0.000055363 -0.000088628 0.000137256 -0.000098802 0.000263927 0.000006796 -0.000008892 -0.000029212 0.000091467 -0.000048344 0.000040546 -0.000021686 0.000078413 -0.000013419 -0.000006489 -0.000114428 0.000141876 -0.000053689 -0.000049694 0.000051150 -0.000062302 -0.000011132 -0.000044003 -0.000038340 0.000049290 -0.000022459 0.000033333 0.000015014 -0.000068327 0.000004974 318.2182999999998 AuxInfo=1/0/N:25,23,24,21,22,18,16,8,9,11,12,15,6,10,20,17,7,14,13,19,5,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:46OOOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s3s7;s2s8;s2s9;s1;s3s13;s13;s14;s15;s16s17;s4s17;s19;s20;s20;s21;s22;s23s24;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000057604 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 0 1 AuxInfo=1/0/N:25,23,24,21,22,18,16,8,9,11,12,15,6,10,20,17,7,14,13,19,5,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:46OOOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s3s7;s2s8;s2s9;s1;s3s13;s13;s14;s15;s16s17;s4s17;s19;s20;s20;s21;s22;s23s24;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22559.inp" -scrdir="/scratch/" chk=000057604-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 000057604 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 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 (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| 0.000951 0.000219 0.087726 0.025379 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.318189e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2027.7651039463 292 684 292 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 318.2182999999998 AuxInfo=1/0/N:25,23,24,21,22,18,16,8,9,11,12,15,6,10,20,17,7,14,13,19,5,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:46OOOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s3s7;s2s8;s2s9;s1;s3s13;s13;s14;s15;s16s17;s4s17;s19;s20;s20;s21;s22;s23s24;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.574016 0.000000 2.924744 6.967670 0.000000 6.041228 12.335674 6.422440 0.000000 3.739152 2.906725 4.425348 9.636615 0.000000 2.411747 4.311748 3.855907 8.436270 1.480978 0.000000 1.487421 5.299416 2.474567 7.178455 2.486259 1.534950 0.000000 4.360877 2.482803 5.111424 9.938015 1.489411 2.476725 3.170450 0.000000 4.868932 2.481992 5.643690 10.884570 1.487913 2.470358 3.780144 2.438762 0.000000 2.462171 5.771822 1.481780 7.379051 3.105068 2.558990 1.532189 4.051567 4.216373 0.000000 5.784292 1.471350 6.024579 11.255125 2.478345 3.820310 4.465073 1.537637 2.869127 5.014492 0.000000 6.168563 1.471500 6.471249 12.084742 2.474744 3.814214 4.907537 2.867555 1.537531 5.142036 2.404186 0.000000 1.414836 7.713091 2.479092 4.817999 4.897858 3.703653 2.426557 5.466309 6.103356 2.775658 6.799551 7.311319 0.000000 2.483282 7.869361 1.405878 5.056262 5.161937 4.253716 2.785453 5.761833 6.416273 2.413055 6.887106 7.431623 1.425015 0.000000 2.417229 8.918179 3.752207 3.662207 6.122113 4.828814 3.711345 6.597457 7.283418 4.171374 7.999023 8.563161 1.405819 2.452626 0.000000 3.762051 9.183617 2.415695 4.236975 6.542284 5.664616 4.184418 7.072178 7.808558 3.709652 8.138464 8.772847 2.454781 1.412824 2.831653 0.000000 3.726331 10.109390 4.242209 2.403561 7.333848 6.116565 4.860150 7.782365 8.543268 5.039823 9.113464 9.759284 2.450895 2.837066 1.419578 2.457885 0.000000 4.235884 10.207413 3.705384 2.849729 7.495642 6.450918 5.031723 7.967342 8.757198 4.839862 9.152595 9.834612 2.822054 2.438733 2.451829 1.403263 1.424956 0.000000 4.977732 11.420019 5.738395 1.274392 8.662585 7.388279 6.225221 9.045486 9.845008 6.513195 10.421558 11.110400 3.841793 4.333905 2.561783 3.807167 1.498479 2.506828 0.000000 5.334193 11.822865 6.685357 2.403588 9.055564 7.673941 6.742896 9.476227 10.110671 7.206826 10.936267 11.480760 4.484829 5.301627 3.090757 5.042400 2.609800 3.856812 1.505855 0.000000 5.025045 11.481608 6.647786 3.650832 8.670535 7.222316 6.488276 9.258855 9.566792 6.935398 10.746107 11.007014 4.400282 5.358910 3.148369 5.349687 3.116457 4.384846 2.569774 1.421293 0.000000 6.510785 12.853859 7.971037 2.860340 10.170994 8.800503 7.918066 10.466776 11.234085 8.499241 11.938584 12.605793 5.738142 6.579855 4.332907 6.267977 3.836070 5.012185 2.509770 1.421389 2.450606 0.000000 5.981545 12.201266 7.887644 4.812757 9.458643 7.983378 7.461730 10.050894 10.221964 8.016200 11.567960 11.713590 5.587063 6.652104 4.397733 6.738440 4.512637 5.797644 3.856436 2.458261 1.412856 2.825715 0.000000 7.264713 13.487666 9.024221 4.245424 10.839141 9.424077 8.723402 11.160520 11.785677 9.393920 12.670362 13.215590 6.683865 7.663600 5.303324 7.484295 5.032609 6.282926 3.815387 2.457997 2.829012 1.409171 2.449674 0.000000 7.034876 13.181782 8.990103 5.055263 10.512536 9.053673 8.521390 10.968692 11.316008 9.181050 12.498385 12.799110 6.621745 7.697480 5.332291 7.689363 5.309056 6.615802 4.344561 2.840681 2.450333 2.447713 1.414300 1.416671 0.000000 2.712509 4.806025 4.105368 8.668105 2.114624 1.106747 2.159534 3.397661 2.539395 2.717260 4.583412 3.995804 3.945302 4.495709 5.022515 5.885994 6.301527 6.654694 7.557427 7.744417 7.111876 8.934023 7.798068 9.479581 8.964729 0.000000 2.514053 4.620091 4.625226 8.377866 2.176607 1.116366 2.161451 2.665539 2.968167 3.490398 4.144986 4.342551 3.911853 4.753566 4.795242 6.124937 6.166692 6.716452 7.294901 7.419225 6.965795 8.429062 7.600859 8.948818 8.570227 1.787245 0.000000 2.110640 5.195228 2.677137 7.173386 2.722505 2.198329 1.108701 2.871752 4.182355 2.164940 4.110853 5.097412 2.771500 2.985955 3.967414 4.254385 5.007150 5.101887 6.341146 6.979515 6.933384 8.058294 7.957385 8.943402 8.899925 3.094675 2.590253 0.000000 4.620179 2.770356 5.904574 10.173926 2.159325 2.785737 3.703620 1.118877 2.737949 4.827394 2.180383 3.304338 5.840386 6.367045 6.817781 7.689695 8.081264 8.444213 9.235937 9.514026 9.259327 10.412088 9.924340 10.993816 10.766441 3.664946 2.522146 3.454513 0.000000 3.992331 3.427718 4.572193 9.166711 2.133656 2.702340 2.839878 1.105757 3.401370 3.780584 2.167640 3.858365 4.914182 5.138712 6.015300 6.363333 7.106526 7.233563 8.358873 8.899984 8.833702 9.858411 9.717593 10.644633 10.581078 3.762090 2.871969 2.185871 1.797637 0.000000 4.896647 3.430538 5.542237 10.864627 2.123646 2.681299 3.916473 3.396568 1.106636 4.068732 3.859540 2.172225 6.067525 6.332548 7.250410 7.703732 8.479125 8.664538 9.792915 10.029703 9.376189 11.220685 10.013312 11.748185 11.189594 2.288444 3.340556 4.555843 3.751588 4.235495 0.000000 5.137010 2.763736 6.401717 11.156512 2.164998 2.790704 4.272474 2.743373 1.118521 4.981465 3.303316 2.175907 6.480300 7.003352 7.527134 8.414490 8.863138 9.239815 10.069831 10.188893 9.594369 11.232690 10.117994 11.671070 11.149514 2.852673 2.867427 4.661767 2.566793 3.761129 1.801721 0.000000 3.426892 5.132401 2.074039 8.334592 2.827707 2.845153 2.181242 3.737825 3.867866 1.100029 4.397910 4.501959 3.815715 3.303542 5.220393 4.482932 6.043617 5.721741 7.529125 8.276191 8.033465 9.553273 9.110002 10.466327 10.268750 3.076810 3.889349 2.524218 4.680813 3.554812 3.776715 4.796444 0.000000 2.698788 6.239590 2.118176 7.546599 3.532448 2.819228 2.180313 4.727091 4.342638 1.108229 5.700362 5.385816 3.023012 2.798465 4.299471 4.012364 5.173124 5.046413 6.601712 7.164902 6.701055 8.515540 7.707389 9.321357 8.964417 2.520494 3.746631 3.089146 5.411110 4.641718 3.921209 5.069314 1.813187 0.000000 5.904317 2.122570 5.592802 11.185777 2.753815 4.106746 4.473870 2.177830 3.285898 4.704889 1.111581 2.680758 6.756329 6.612577 8.036817 7.787954 9.043120 8.910159 10.415803 11.060963 10.917599 12.122665 11.838758 12.946202 12.815635 4.819458 4.662590 4.092572 3.100047 2.480248 4.081669 3.995336 3.910659 5.444308 0.000000 6.454163 2.060856 6.777109 11.679316 3.442353 4.653512 5.216998 2.190607 3.849688 5.889615 1.102390 3.331309 7.436840 7.559818 8.558977 8.756976 9.649465 9.714105 10.898134 11.417510 11.317059 12.332935 12.125550 13.064925 12.968635 5.506171 4.796595 4.691621 2.486204 2.547946 4.890745 4.086452 5.315617 6.652893 1.810630 0.000000 7.038960 2.061171 7.448471 13.021935 3.440055 4.647878 5.859258 3.851012 2.191298 6.075606 3.331480 1.102465 8.227333 8.396557 9.448771 9.749175 10.676992 10.795207 12.007858 12.300584 11.741290 13.423450 12.366045 13.961612 13.464707 4.661270 5.090438 6.128946 4.092256 4.891435 2.555792 2.482377 5.462509 6.189723 3.666508 4.110686 0.000000 6.287422 2.122201 6.080040 12.038991 2.746108 4.096712 4.923135 3.278344 2.178645 4.839831 2.677681 1.111958 7.280978 7.189068 8.609753 8.462524 9.707317 9.624352 11.119876 11.610534 11.177725 12.794552 11.981274 13.491338 13.113561 4.243493 4.840325 5.103904 3.991317 4.074701 2.484889 3.097606 4.025979 5.099827 2.471604 3.665339 1.810993 0.000000 2.602499 9.014362 4.626625 4.014964 6.267547 4.890162 4.044929 6.688232 7.337349 4.786146 8.167232 8.697569 2.151358 3.432610 1.093980 3.924622 2.197523 3.454750 2.818921 2.816096 2.692741 3.920472 3.728245 4.683396 4.605846 5.066181 4.620179 4.331765 6.729254 6.183590 7.342094 7.417806 5.834285 4.858940 8.349839 8.683948 9.526935 8.879567 0.000000 4.637604 9.485780 2.606568 4.922697 6.984559 6.282592 4.798831 7.514311 8.238519 4.051942 8.424787 9.062977 3.436373 2.159007 3.925544 1.094239 3.459428 2.185968 4.691876 6.001082 6.343063 7.193078 7.737634 8.445253 8.686199 6.500226 6.865789 4.807473 8.243661 6.794384 8.111285 8.949747 4.620080 4.384143 7.937902 9.049259 10.048806 8.626546 5.018288 0.000000 5.328793 11.220205 4.592482 2.527681 8.545784 7.533861 6.097173 8.988020 9.817870 5.826625 10.131450 10.860350 3.915585 3.437583 3.433653 2.179043 2.169056 1.094018 2.672497 4.116225 4.829886 5.108627 6.217107 6.435658 6.910182 7.733299 7.805076 6.117136 9.483772 8.215503 9.715118 10.322239 6.652556 6.022794 9.841448 10.666216 11.830467 10.606710 4.350574 2.541513 0.000000 4.372956 10.830878 5.851828 3.973478 7.968866 6.527648 5.789330 8.687606 8.826906 6.089239 10.142893 10.258622 3.744740 4.640186 2.698229 4.730791 2.831874 3.964327 2.799013 2.183625 1.095138 3.444424 2.175877 3.923800 3.440826 6.321807 6.400836 6.351311 8.772211 8.314920 8.555102 8.928678 7.188296 5.755590 10.259792 10.792639 10.981185 10.373391 2.451334 5.705005 4.538984 0.000000 7.012647 13.262270 8.251263 2.551031 10.636021 9.328704 8.343670 10.825387 11.785280 8.911520 12.256443 13.098588 6.144117 6.855114 4.769276 6.397340 4.081414 5.086535 2.671902 2.166010 3.433321 1.095046 3.920288 2.187508 3.448441 9.560840 8.974070 8.353977 10.801139 10.127744 11.834495 11.821434 9.926622 9.036246 12.402914 12.587223 13.965391 13.254753 4.494808 7.247701 5.022966 4.336433 0.000000 6.134977 12.130933 8.128488 5.764996 9.411239 7.931412 7.576715 10.113626 10.030817 8.097750 11.620961 11.548926 5.910020 6.998063 4.890296 7.217099 5.183080 6.418097 4.741745 3.449146 2.176126 3.921282 1.095706 3.443381 2.179982 7.609656 7.559018 8.195467 9.962304 9.895448 9.738573 9.885405 9.176668 7.661789 11.920544 12.235428 12.122173 11.844566 4.207828 8.204443 6.911835 2.502117 5.015684 0.000000 8.230084 14.339178 10.007931 4.913394 11.754556 10.358829 9.672807 11.995506 12.710165 10.396720 13.501285 14.130361 7.666510 8.640187 6.283130 8.421602 5.972747 7.184439 4.683683 3.449494 3.924649 2.174559 3.442695 1.095638 2.181553 10.458225 9.828587 9.830617 11.779860 11.457122 12.717038 12.554445 11.457421 10.365610 13.807557 13.838075 14.876995 14.436655 5.649747 9.362746 7.261061 5.019410 2.524429 4.349180 0.000000 7.867887 13.825433 9.953083 6.124095 11.215987 9.755168 9.347865 11.677558 11.928898 10.053498 13.214002 13.432983 7.570200 8.693268 6.326472 8.742972 6.383155 7.696134 5.440373 3.936672 3.443155 3.440713 2.180491 2.182967 1.095993 9.619013 9.210706 9.760461 11.401479 11.352416 11.789343 11.683315 11.135528 9.790824 13.589831 13.676697 14.040872 13.805200 5.535640 9.745678 7.997155 4.345256 4.357221 2.511909 2.513956 0.000000 C20H21NO4 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 0 318.2182999999998 AuxInfo=1/0/N:25,23,24,21,22,18,16,8,9,11,12,15,6,10,20,17,7,14,13,19,5,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,18.3,19.3,20.3,22.1/rA:46OOOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s3s7;s2s8;s2s9;s1;s3s13;s13;s14;s15;s16s17;s4s17;s19;s20;s20;s21;s22;s23s24;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s18;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4614289 0.0780877 0.0707253 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= 18528 NPrTT= 94983 LenC2= 14387 LenP2D= 44296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.84D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1128.55948046369 -1128.55031796589 0.009162497800 -1128.74751978977 -0.197201823881 -1128.78116431962 -0.033644529846 -1128.87375436053 -0.092590040911 -1128.87829764744 -0.004543286913 -1128.87912878000 -0.000831132553 -1128.87934398661 -0.000215206613 -1128.87936557736 -0.000021590748 -1128.87942572453 -0.000060147170 -1128.87943074707 -0.000005022546 -1128.87942673095 0.000004016126 -1128.87943193157 -0.000005200626 -1128.87943211317 -0.000000181591 -1128.87943211979 -0.000000006624 -1128.87943212010 -0.000000000309 -1128.87943212004 0.000000000060 -1128.87943212005 -0.000000000014 -1128.87943212 18 1.123402660966e+03 -6.687760993076e+03 2.407713796044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278422 IEndB= 278422 NGot= 402653184 MDV= 402476959 LenX= 402476959 LenY= 402391254 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652428 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= 640000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 6.43D+02 1.03D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.71D+02 2.86D+00. 138 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 7.83D-01 9.10D-02. 138 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 5.74D-04 1.42D-03. 96 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 9.25D-08 2.78D-05. 11 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 9.80D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 3.14D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 662 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.714 27.020 237.394 -32.140 11.692 164.778 536.041 35.717 478.454 -94.020 35.607 304.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6655S 2017-05-23T17:48:05.000+02:00 -18.80925 -18.80593 -18.76827 -18.74459 -14.01452 -9.98323 -9.97984 -9.97814 -9.97512 -9.96919 -9.94995 -9.94973 -9.94503 -9.93700 -9.93660 -9.92054 -9.92020 -9.91870 -9.91741 -9.91654 -9.91518 -9.91505 -9.91358 -9.91149 -9.91118 -1.00145 -0.96736 -0.94275 -0.93792 -0.85949 -0.79313 -0.78348 -0.73640 -0.71134 -0.70705 -0.68876 -0.68199 -0.67740 -0.65596 -0.62237 -0.60005 -0.59083 -0.57063 -0.56474 -0.55281 -0.53294 -0.51895 -0.50917 -0.49524 -0.48070 -0.46355 -0.45978 -0.43974 -0.43720 -0.43201 -0.42839 -0.42612 -0.41374 -0.40917 -0.40647 -0.39766 -0.39724 -0.39218 -0.38108 -0.37750 -0.37227 -0.37022 -0.36333 -0.35872 -0.35025 -0.34624 -0.34197 -0.33663 -0.33030 -0.32766 -0.32168 -0.31768 -0.31264 -0.30527 -0.29790 -0.27943 -0.27362 -0.26677 -0.23485 -0.23331 -0.22103 -0.21382 -0.20086 -0.19397 -0.18950 -0.09644 -0.05111 -0.04274 -0.03725 0.00568 0.01214 0.04322 0.05990 0.07060 0.07684 0.08524 0.09014 0.09276 0.09420 0.09739 0.10016 0.10466 0.11279 0.12108 0.12463 0.12710 0.13097 0.13394 0.13815 0.14661 0.14810 0.15094 0.15222 0.15324 0.15500 0.16395 0.16585 0.17136 0.17756 0.17913 0.18758 0.19262 0.19466 0.20075 0.20456 0.21029 0.21710 0.21765 0.22185 0.22771 0.23081 0.24172 0.24752 0.25051 0.26372 0.27080 0.27618 0.27781 0.28291 0.28658 0.28853 0.29430 0.30013 0.30578 0.30893 0.31893 0.32237 0.32865 0.33201 0.33619 0.33932 0.34287 0.35002 0.35662 0.35736 0.35884 0.36286 0.36690 0.36847 0.37726 0.37942 0.38168 0.38304 0.39159 0.39225 0.39775 0.40434 0.41064 0.41161 0.42088 0.42835 0.42870 0.43566 0.44189 0.44917 0.45267 0.45469 0.46879 0.47994 0.48492 0.49255 0.50168 0.50654 0.51010 0.52708 0.53567 0.54848 0.55579 0.57412 0.59370 0.60874 0.61460 0.61953 0.62194 0.63516 0.64591 0.64883 0.67142 0.68031 0.68363 0.70570 0.74692 0.75614 0.76189 0.79415 0.81490 0.82876 0.83517 0.84092 0.85081 0.86494 0.87372 0.88484 0.89288 0.89734 0.90412 0.90874 0.91208 0.91966 0.92062 0.94722 0.95665 0.96393 0.96944 0.97667 0.98287 0.99375 1.00510 1.02595 1.04267 1.04550 1.05252 1.06440 1.08794 1.09533 1.10381 1.10750 1.11133 1.11492 1.12371 1.12535 1.15374 1.16923 1.17359 1.18677 1.19520 1.21168 1.22961 1.24376 1.25755 1.28861 1.32632 1.38097 1.38952 1.45723 1.47318 1.48665 1.53141 1.66893 1.69718 1.77687 1.78994 22.26431 22.39995 22.44845 22.48590 22.51042 22.53902 22.54719 22.55317 22.56346 22.57663 22.59756 22.60297 22.63154 22.63845 22.64227 22.66875 22.68685 22.71487 22.76939 22.77976 31.51460 41.51361 41.54274 41.55420 41.56038 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 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 H H H H H H H H H H H H H H H H H H H H H -0.284682 -0.242423 -0.243240 -0.230073 -0.113260 -0.405437 -0.066411 -0.336375 -0.347993 -0.326280 -0.320008 -0.315814 0.244821 0.220556 -0.522336 -0.381694 0.335530 -0.374308 -0.007281 0.293851 -0.367067 -0.363933 -0.238910 -0.232373 -0.231495 0.213865 0.224336 0.249691 0.201433 0.208503 0.213484 0.199435 0.256845 0.214543 0.193064 0.220066 0.218410 0.192464 0.289554 0.254760 0.276219 0.265933 0.270939 0.230040 0.231412 0.231638 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 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 -0.284682 -0.242423 -0.243240 -0.230073 -0.113260 0.032764 0.183280 0.073561 0.064926 0.145108 0.093122 0.095060 0.244821 0.220556 -0.232782 -0.126933 0.335530 -0.098088 -0.007281 0.293851 -0.101134 -0.092994 -0.008871 -0.000961 0.000144 0.00000 1.26401275e+00 -1.20224690e+00 -7.95874002e-01 3.34713831e+02 2.70196994e+01 2.37393835e+02 -3.21401159e+01 1.16915836e+01 1.64778442e+02 -11.1684 -2.8261 -0.0008 -0.0005 0.0002 5.3046 11.3360 26.8024 32.6111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -0.5254 26.3419 32.5089 48.2193 51.1047 64.0719 97.3966 116.1710 133.3897 150.6457 164.1982 205.5618 228.3963 240.6057 253.3172 255.3763 295.0390 325.3745 331.9152 356.1598 386.9898 395.3609 407.1379 424.1246 435.6424 449.9305 458.0185 471.7348 493.3954 521.4422 542.6927 580.6045 596.5433 614.7945 615.2084 664.4828 694.3602 700.6086 709.8102 725.8598 737.8022 768.7731 799.1010 809.1884 835.6989 840.7608 846.3663 855.7566 861.2083 891.1931 909.4496 913.4787 944.3504 959.5185 969.3159 979.3281 988.7061 989.2684 1001.4408 1003.4693 1026.3753 1026.8771 1045.7279 1053.1249 1059.6977 1081.5322 1085.8980 1091.1973 1106.8018 1128.1817 1133.8804 1140.2995 1158.2814 1173.6015 1176.3912 1187.3569 1190.3464 1203.5699 1227.2718 1236.9412 1259.8667 1264.2842 1278.4371 1289.8215 1293.8746 1306.9602 1314.7677 1317.6201 1331.4833 1346.1219 1355.1158 1366.4259 1373.4978 1378.2647 1381.8504 1389.3105 1423.0159 1432.5783 1444.2275 1448.8836 1450.8718 1460.2812 1460.7739 1474.1491 1475.3600 1488.9292 1526.2002 1573.5988 1587.6380 1606.7014 1613.3683 2872.5344 2879.0777 2901.9998 2951.0947 2956.5063 2985.7210 2999.3332 3025.4689 3032.6513 3034.8589 3082.1704 3085.6306 3119.3616 3126.1621 3136.2326 3147.9076 3154.9813 3157.3551 3163.6223 3167.9026 3174.8556 3.7064 6.4667 4.1335 4.8969 4.8157 4.7521 5.5859 4.7938 4.9324 4.5380 4.8877 4.5522 4.2751 2.9767 3.2521 4.0689 3.1135 6.9573 2.2042 7.4444 4.6327 1.9377 2.8900 3.9273 3.5103 4.0724 3.3943 2.8206 5.8933 5.9544 5.5215 4.3107 3.0648 6.3778 3.1549 4.9019 3.5866 5.2442 1.8606 4.7151 3.0410 4.0036 2.2459 3.8541 2.6428 1.6340 2.0938 2.3653 1.2725 2.8578 1.8727 1.7670 1.4755 3.2897 1.3696 4.9601 2.3176 2.1972 2.6511 1.3334 2.1923 2.1620 2.4476 2.2967 2.1222 1.8255 2.4955 3.1228 2.4247 2.3726 1.9217 2.1148 2.4719 1.0648 2.1028 1.1291 1.0758 1.2335 1.5893 1.7598 1.5517 1.3282 1.3676 2.0607 1.2812 1.5087 1.3748 1.4463 1.2788 1.2599 1.4616 1.5561 1.2772 4.8221 8.4280 1.5649 4.4643 2.2697 1.0820 1.0792 1.0966 1.0960 1.1239 1.1058 2.1729 3.0406 10.2407 7.7935 6.5946 6.0778 7.0442 1.0702 1.0689 1.0684 1.0669 1.0668 1.0777 1.0732 1.0910 1.0906 1.0903 1.0959 1.0976 1.0991 1.0849 1.0882 1.0926 1.0879 1.0960 1.0917 1.1008 1.0971 0.0000 0.0026 0.0026 0.0067 0.0074 0.0115 0.0312 0.0381 0.0517 0.0607 0.0776 0.1133 0.1314 0.1015 0.1230 0.1563 0.1597 0.4340 0.1431 0.5564 0.4088 0.1785 0.2822 0.4162 0.3925 0.4857 0.4195 0.3698 0.8453 0.9539 0.9581 0.8562 0.6426 1.4203 0.7035 1.2752 1.0188 1.5166 0.5523 1.4637 0.9753 1.3941 0.8450 1.4869 1.0875 0.6805 0.8837 1.0206 0.5560 1.3373 0.9126 0.8687 0.7753 1.7845 0.7582 2.8028 1.3348 1.2669 1.5665 0.7911 1.3607 1.3432 1.5770 1.5008 1.4041 1.2581 1.7337 2.1908 1.7500 1.7792 1.4557 1.6202 1.9539 0.8641 1.7145 0.9379 0.8981 1.0528 1.4103 1.5864 1.4511 1.2508 1.3169 2.0198 1.2637 1.5184 1.4002 1.4794 1.3358 1.3451 1.5814 1.7118 1.4196 5.3970 9.4819 1.7796 5.3263 2.7444 1.3297 1.3348 1.3601 1.3770 1.4129 1.4158 2.7867 3.9715 14.0541 11.3703 9.7936 9.2442 10.8032 5.2031 5.2203 5.3013 5.4747 5.4941 5.6601 5.6882 5.8838 5.9098 5.9167 6.1339 6.1573 6.3012 6.2470 6.3060 6.3793 6.3802 6.4373 6.4377 6.5087 6.5156 0.1798 0.9409 0.3402 1.4263 0.4156 0.3957 0.8610 6.8664 1.0519 5.6575 1.7249 2.5658 5.8265 0.4939 1.7454 0.9288 11.9446 2.1601 5.0136 4.2518 1.7090 0.5449 0.0991 6.8509 6.2316 11.4592 3.3188 0.9060 1.2382 2.4364 2.5186 31.7906 8.6931 0.1158 3.2593 14.0825 0.8402 5.6257 97.5923 6.4302 45.0999 6.8520 8.6579 27.3289 11.7586 6.3653 13.4736 43.0918 3.6085 32.6637 30.1697 18.5935 1.7183 24.3100 10.7010 87.5854 4.4295 0.3387 39.9995 0.8230 11.7512 4.6208 43.7617 23.0654 10.7138 18.3843 45.6296 50.2330 8.1752 12.4925 6.7509 55.6110 6.7294 0.4248 10.9274 19.3717 2.1188 6.2866 25.8920 178.4998 140.1258 15.4310 23.3317 433.5703 13.5610 103.8264 29.7414 73.1223 0.2615 5.4515 1.6893 8.5055 3.7160 23.1904 1.6689 3.5572 2.3323 13.8136 3.1105 1.0042 19.1462 7.6569 7.5281 12.3168 13.2846 74.8732 265.5505 38.7510 4.3470 29.6888 42.4477 44.9530 79.2619 78.0023 35.2783 91.4510 32.8650 28.9693 18.5196 46.1531 56.1275 38.2946 32.9595 11.6846 0.2726 6.2552 22.2854 1.0349 18.1851 1.9583 23.7779 4.7196 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.02 0.09 0.05 0.07 -0.10 0.01 -0.03 0.06 -0.02 0.00 -0.02 0.00 -0.01 0.00 -0.01 -0.04 0.12 -0.01 -0.03 0.09 0.09 0.16 -0.01 -0.05 -0.12 0.05 0.01 -0.04 0.08 0.10 0.17 -0.15 -0.03 -0.10 -0.09 0.00 -0.02 0.06 0.01 -0.02 0.05 -0.01 -0.01 0.04 0.01 -0.02 0.03 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.03 0.00 0.01 -0.02 -0.04 0.01 -0.06 0.00 0.01 -0.04 -0.05 0.02 -0.08 -0.03 0.02 -0.07 -0.08 -0.11 0.14 0.03 0.00 0.20 -0.02 -0.01 0.09 0.10 0.21 0.13 0.13 0.24 -0.05 -0.11 -0.24 0.05 -0.05 -0.08 0.18 0.01 -0.05 0.08 0.02 -0.05 0.08 0.10 0.13 -0.29 0.16 0.30 -0.15 -0.07 -0.17 -0.05 -0.04 -0.15 -0.22 -0.02 -0.01 0.04 0.02 -0.02 0.02 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.06 0.01 -0.06 0.01 0.01 -0.04 -0.07 0.02 -0.10 -0.03 0.02 -0.09 0.01 -0.08 -0.12 0.00 0.14 0.11 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