Gaussian 09 GINC-KIMIK2081 CBGUSER 000023500 EM64L-G09RevD.01 27-Apr-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 272.2160999999998 0 1 AuxInfo=1/0/N:21,22,17,18,7,6,8,19,20,5,15,9,16,4,12,10,13,11,14,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:46O1N2NC3CCCCCC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s4;s11;s2s12;s1s3s11;s12;s13;s3;s3;s15;s16s19;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s17;s17;s18;s18;s16;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11526.inp" -scrdir="/scratch/" chk=000023500.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 000023500 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 21 22 22 22 14 10 13 14 17 18 5 10 11 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 12 14 13 15 16 19 33 20 38 21 34 35 22 36 37 20 39 40 41 42 43 44 45 46 1.2332 1.3597 1.3447 1.4016 1.4562 1.4614 1.5039 1.3921 1.3974 1.5288 1.0978 1.0937 1.5281 1.0977 1.0958 1.5282 1.0972 1.0972 1.5276 1.0972 1.0974 1.5057 1.0978 1.0965 1.4003 1.4653 1.4051 1.4057 1.3924 1.392 1.087 1.397 1.0885 1.5147 1.0959 1.0954 1.5147 1.092 1.0958 1.389 1.0856 1.086 1.0949 1.095 1.0944 1.0945 1.0886 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 14 14 17 5 5 10 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 8 8 27 7 7 7 9 9 29 8 8 8 10 10 31 2 2 4 4 4 12 11 11 13 2 2 12 1 1 3 12 12 19 13 13 20 3 3 3 21 21 34 3 3 3 22 22 36 15 15 20 16 16 19 17 17 17 41 41 42 18 18 18 44 44 45 2 3 3 3 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 17 18 18 10 11 11 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 4 9 9 12 14 14 13 15 15 12 16 16 3 11 11 19 33 33 20 38 38 21 34 35 34 35 35 22 36 37 36 37 37 20 39 39 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 119.4889 119.5874 124.7553 115.6573 122.7389 120.1581 117.1028 113.0418 108.78 112.3488 110.4168 107.3872 104.534 113.9717 107.9119 111.1091 107.2019 109.8457 106.4271 114.8781 109.5716 108.1094 109.5753 108.106 106.2284 113.7542 110.0261 107.3415 110.7635 107.9976 106.6293 113.0807 108.0523 111.2597 108.3365 109.7918 106.0153 122.8506 115.4891 121.6602 120.9703 119.8358 119.1917 117.8785 121.7605 120.361 121.7078 120.1426 118.1496 124.9294 116.5131 118.5534 120.4071 122.1607 117.4311 121.6052 119.798 118.5968 111.488 108.9468 109.5346 108.8614 110.7543 107.1377 111.4842 110.6021 108.7112 108.9347 110.2494 106.7501 119.5138 120.2324 120.2538 119.9632 119.9372 120.0996 111.3196 111.1534 110.3801 107.6193 108.1201 108.1173 111.9421 112.4787 109.5871 108.2991 107.8576 106.4272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 17 17 18 18 14 14 14 18 18 18 14 14 14 17 17 17 10 10 10 11 11 11 5 5 11 11 5 5 10 10 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 4 4 14 14 4 4 12 12 11 11 15 15 11 11 13 13 2 2 12 12 12 12 33 33 13 13 38 38 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 15 15 39 39 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 10 10 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 10 10 10 10 11 11 11 11 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 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 4 9 12 16 1 11 1 11 21 34 35 21 34 35 22 36 37 22 36 37 6 23 24 6 23 24 2 9 2 9 12 14 12 14 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 2 4 2 4 2 4 13 15 13 15 1 3 1 3 2 16 2 16 19 33 19 33 20 38 20 38 20 39 20 39 19 40 19 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 16 40 16 40 0.2029 -179.7953 0.0384 -179.998 0.0011 179.2394 179.9794 -0.7822 -89.9913 30.1724 147.0685 90.0284 -149.8079 -32.9117 -90.0016 31.3645 148.2618 89.9775 -148.6564 -31.7591 -63.2533 59.774 175.0128 116.9213 -120.0514 -4.8126 179.7972 -0.2048 -0.3724 179.6256 -179.8545 -0.3945 0.3105 179.7705 79.1198 -161.9425 -45.6242 -42.9952 75.9425 -167.7392 -156.3957 -37.458 78.8603 -65.4647 58.3719 173.7336 175.1946 -60.9687 54.3929 59.9512 -176.2122 -60.8506 65.6571 -59.279 -174.9316 -58.1776 176.8864 61.2338 -173.5393 61.5246 -54.128 -80.0344 160.0604 44.0727 44.5063 -75.3989 168.6133 160.9279 41.0227 -74.9651 -116.0405 63.9613 3.7017 -176.2965 119.053 -60.9452 -0.0923 179.8631 -179.5557 0.3997 89.8317 -89.4705 -90.6987 89.9991 -0.0902 179.9456 179.9538 -0.0105 -179.9663 0.4063 -0.012 -179.6394 -179.9526 0.028 0.0122 179.9929 0.0329 -179.9303 179.6775 -0.2857 0.0086 179.9789 -179.9723 -0.0019 -60.4118 59.5496 179.5128 179.3742 -60.6644 59.2988 61.8284 -178.2102 -58.247 -47.1935 75.0164 -166.814 -169.5243 -47.3144 70.8552 73.6478 -164.1423 -45.9727 -0.0312 179.9985 179.932 -0.0383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16290 NPrTT= 82344 LenC2= 14831 LenP2D= 47367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.88D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00235 0.00572 0.00616 0.00674 0.00897 0.00988 0.01015 0.01227 0.01313 0.01458 0.01693 0.01782 0.01992 0.02086 0.02098 0.02112 0.02158 0.02166 0.02188 0.02205 0.02210 0.02218 0.02336 0.02686 0.02999 0.03957 0.04359 0.04375 0.04597 0.04713 0.04741 0.04799 0.04961 0.05365 0.05434 0.05558 0.05624 0.05640 0.05784 0.05813 0.05969 0.06390 0.07219 0.08279 0.08677 0.08719 0.08816 0.09532 0.09650 0.09680 0.09742 0.10310 0.12539 0.12682 0.12886 0.13141 0.14020 0.14270 0.15976 0.15983 0.15999 0.16000 0.16003 0.16004 0.16028 0.16065 0.16220 0.16725 0.21739 0.22011 0.22122 0.22357 0.22641 0.23483 0.23995 0.24785 0.24859 0.24998 0.25129 0.25140 0.25350 0.25902 0.28173 0.28985 0.29074 0.29700 0.30889 0.30948 0.31080 0.31805 0.32225 0.33736 0.33926 0.33935 0.33949 0.33981 0.33999 0.34045 0.34065 0.34125 0.34163 0.34186 0.34206 0.34237 0.34258 0.34314 0.34346 0.34384 0.34579 0.34967 0.35000 0.35138 0.35170 0.35290 0.35349 0.36353 0.37060 0.38599 0.39731 0.41697 0.42136 0.44183 0.44927 0.45369 0.46278 0.46666 0.46939 0.50369 0.53067 0.54029 0.87209 RFO step: Lambda=-9.50272818D-08. 1 2 0.00098237 0.00000067 0.00000082 0.00000061 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.41068 2.55155 2.62383 2.62328 2.80512 2.80052 2.87313 2.74078 2.65638 2.94453 2.09646 2.08650 2.92200 2.09404 2.09591 2.92187 2.09860 2.09518 2.94112 2.09440 2.09334 2.87216 2.08459 2.09810 2.72329 2.86908 2.73250 2.70831 2.70367 2.64083 2.07114 2.64057 2.06804 2.91767 2.08487 2.08850 2.91876 2.08350 2.09465 2.70442 2.07048 2.07041 2.08942 2.08498 2.08883 2.08838 2.08452 2.08920 2.07285 2.05858 2.17236 2.05094 2.09875 2.12166 2.06271 2.00032 1.91027 1.90409 1.89063 1.90503 1.84733 1.99844 1.88581 1.91021 1.88800 1.91743 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1.91019 1.90421 1.89068 1.90497 1.84728 1.99842 1.88576 1.91029 1.88798 1.91744 1.85842 2.01527 1.89272 1.89951 1.89488 1.89962 1.85536 2.00162 1.92294 1.88805 1.90469 1.88373 1.85687 1.99722 1.91398 1.89605 1.85589 1.92207 1.87480 2.15018 2.01962 2.11332 2.09448 2.10690 2.07849 2.05065 2.15700 2.07547 2.13500 2.06291 2.08524 2.12804 2.09899 2.05614 2.10302 2.08227 2.09761 2.10185 2.05101 2.13029 1.96145 1.87889 1.88598 1.91093 1.93215 1.89244 1.98258 1.89405 1.88526 1.91163 1.91715 1.86962 2.10253 2.09370 2.08692 2.09817 2.09721 2.08777 1.94727 1.92182 1.92400 1.89768 1.88423 1.88736 1.95018 1.93214 1.91761 1.89283 1.88038 1.88890 0.01283 -3.14120 -0.01229 3.12109 -0.02698 3.12082 -3.11152 0.03629 -1.53395 0.57166 2.61224 1.55461 -2.62297 -0.58238 -1.85499 0.27558 2.29691 1.34343 -2.80918 -0.78784 -1.13654 0.99111 3.00489 1.99289 -2.16264 -0.14886 3.13927 0.01077 0.00943 -3.11907 3.12139 0.06795 -0.03212 -3.08556 1.39633 -2.78207 -0.76514 -0.74192 1.36286 -2.90339 -2.74552 -0.64073 1.37620 -1.07923 1.05093 3.06229 3.10039 -1.05263 0.95873 1.07841 -3.07461 -1.06325 1.08504 -1.07189 -3.09504 -1.04397 3.08228 1.05914 -3.05654 1.06971 -0.95343 -1.39272 2.80716 0.76290 0.77393 -1.30937 2.92955 2.78498 0.70167 -1.34259 -2.01120 1.11823 0.10442 -3.04933 2.13040 -1.02335 0.03231 -3.09718 3.08718 -0.04231 1.48640 -1.66130 -1.56784 1.56765 -0.00999 3.13991 3.12008 -0.01321 3.13719 0.02133 0.00787 -3.10799 -3.12588 0.00753 0.00775 3.14115 0.00305 -3.12994 3.11868 -0.01431 0.00322 3.13599 -3.12981 0.00296 -1.01049 1.09836 -3.10385 -3.09753 -0.98868 1.09229 1.10019 -3.07414 -0.99317 -1.01359 1.09813 -3.09974 -3.13438 -1.02267 1.06265 1.09991 -3.07156 -0.98624 -0.00875 -3.14157 3.12427 -0.00855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000014 0.007345 0.000982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.961561e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 21 22 22 22 14 10 13 14 17 18 5 10 11 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 12 14 13 15 16 19 33 20 38 21 34 35 22 36 37 20 39 40 41 42 43 44 45 46 1.2757 1.3502 1.3885 1.3882 1.4844 1.482 1.5204 1.4504 1.4057 1.5582 1.1094 1.1041 1.5463 1.1081 1.1091 1.5462 1.1105 1.1087 1.5564 1.1083 1.1077 1.5199 1.1031 1.1103 1.4411 1.5183 1.446 1.4332 1.4307 1.3975 1.096 1.3973 1.0944 1.544 1.1033 1.1052 1.5445 1.1025 1.1084 1.4311 1.0957 1.0956 1.1057 1.1033 1.1054 1.1051 1.1031 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 14 14 17 5 5 10 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 8 8 27 7 7 7 9 9 29 8 8 8 10 10 31 2 2 4 4 4 12 11 11 13 2 2 12 1 1 3 12 12 19 13 13 20 3 3 3 21 21 34 3 3 3 22 22 36 15 15 20 16 16 19 17 17 17 41 41 42 18 18 18 44 44 45 2 3 3 3 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 17 18 18 10 11 11 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 4 9 9 12 14 14 13 15 15 12 16 16 3 11 11 19 33 33 20 38 38 21 34 35 34 35 35 22 36 37 36 37 37 20 39 39 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.7655 117.9477 124.4669 117.51 120.2496 121.562 118.1848 114.6097 109.4505 109.0963 108.3252 109.1504 105.8443 114.5024 108.0487 109.4468 108.1744 109.8606 106.4801 115.4692 108.4411 108.8347 108.5644 108.8418 106.307 114.6836 110.1764 108.1765 109.1264 107.9357 106.3908 114.432 109.6694 108.6317 106.3285 110.1261 107.4229 123.1979 115.7126 121.0854 120.0014 120.7107 119.0973 117.4933 123.5867 118.9163 122.3266 118.2003 119.4714 121.9306 120.2757 117.7927 120.4961 119.3069 120.1804 120.4288 117.5224 122.0469 112.386 107.6501 108.0614 109.4909 110.7032 108.4231 113.6032 108.5277 108.007 109.5389 109.8309 107.1175 120.4642 119.9548 119.5791 120.2184 120.1519 119.6278 111.5726 110.1146 110.2357 108.7242 107.9583 108.1399 111.7356 110.7087 109.8633 108.4574 107.7409 108.22 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 17 17 18 18 14 14 14 18 18 18 14 14 14 17 17 17 10 10 10 11 11 11 5 5 11 11 5 5 10 10 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 4 4 14 14 4 4 12 12 11 11 15 15 11 11 13 13 2 2 12 12 12 12 33 33 13 13 38 38 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 15 15 39 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 10 10 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 10 10 10 10 11 11 11 11 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 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 4 9 12 16 1 11 1 11 21 34 35 21 34 35 22 36 37 22 36 37 6 23 24 6 23 24 2 9 2 9 12 14 12 14 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 2 4 2 4 2 4 13 15 13 15 1 3 1 3 2 16 2 16 19 33 19 33 20 38 20 38 20 39 20 39 19 40 19 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 16 40 16 0.7447 -179.9941 -0.7054 178.8094 -1.5401 178.8218 -178.2961 2.0658 -87.9839 32.6619 149.572 89.0008 -150.3534 -33.4432 -106.2198 15.8783 131.6856 77.0112 -160.8907 -45.0835 -65.1283 56.7764 172.1598 114.1665 -123.9288 -8.5454 179.8525 0.6297 0.5342 -178.6886 178.8454 3.9086 -1.8457 -176.7825 79.9982 -159.402 -43.8412 -42.5178 78.0821 -166.3572 -157.3192 -36.7193 78.8414 -61.8269 60.2164 175.4601 177.6429 -60.3138 54.9299 61.7912 -176.1656 -60.9218 62.1648 -61.4127 -177.3299 -59.8124 176.6101 60.6929 -175.126 61.2965 -54.6207 -79.7971 160.8414 43.7071 44.3393 -75.0222 167.8435 159.5648 40.2033 -76.931 -115.2136 64.0646 6.0065 -174.7154 122.0886 -58.6333 1.8633 -177.4342 176.8816 -2.4159 85.2023 -95.1534 -89.7797 89.8646 -0.5819 179.9092 178.7495 -0.7593 179.738 1.2214 0.4499 -178.0667 -179.0804 0.4399 0.4487 179.9689 0.1771 -179.3279 178.6808 -0.8242 0.1812 179.6694 -179.3169 0.1714 -57.8705 62.9543 -177.8115 -177.45 -56.6251 62.609 63.0679 -176.1072 -56.873 -58.2136 62.7896 -177.7393 -179.7494 -58.7462 60.7249 62.8643 -176.1324 -56.6614 -0.502 -179.993 179.0048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 AuxInfo=1/0/N:21,22,17,18,7,6,8,19,20,5,15,9,16,4,12,10,13,11,14,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:46O1N2NC3CCCCCC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s4;s11;s2s12;s1s3s11;s12;s13;s3;s3;s15;s16s19;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s17;s17;s18;s18;s16;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.913438 0.000000 2.337636 5.051428 0.000000 3.166919 2.416673 3.311964 0.000000 3.367842 3.802104 3.481827 1.503867 0.000000 4.648215 4.430003 4.071992 2.529539 1.528791 0.000000 5.901864 4.502812 5.493350 3.260903 2.563340 1.528132 0.000000 6.233625 3.497142 5.866231 3.155173 3.171959 2.575968 1.528237 0.000000 5.605591 2.424446 5.735161 2.530832 2.995714 3.169076 2.559243 1.527573 0.000000 4.399673 1.359740 4.539471 1.392069 2.542408 3.165286 3.267438 2.530569 1.505651 0.000000 2.298134 2.768194 2.464722 1.397430 2.515156 3.583629 4.557465 4.438587 3.784859 2.379748 0.000000 3.166826 2.401747 3.309436 2.434679 3.809491 4.766749 5.541848 5.078051 4.256069 2.752514 1.400319 0.000000 4.418904 1.344655 4.554298 2.776786 4.280651 5.076227 5.476512 4.648688 3.677686 2.336033 2.403165 1.405081 0.000000 1.233231 4.233446 1.401562 2.477401 2.882140 3.942172 5.229369 5.471858 5.007740 3.731342 1.465327 2.471773 3.747079 0.000000 3.367495 3.676981 3.479431 3.728819 4.966174 5.938533 6.851375 6.446975 5.660374 4.157832 2.451332 1.405678 2.438604 2.856163 0.000000 5.477878 2.372147 5.598861 4.169091 5.672954 6.426426 6.750164 5.774078 4.793538 3.614179 3.668688 2.399764 1.392362 4.871519 2.772497 0.000000 2.838158 6.479120 1.456179 4.621098 4.502765 5.035036 6.540216 7.118963 7.054265 5.919703 3.804905 4.624343 5.938199 2.469869 4.537971 6.921166 0.000000 3.679686 4.938222 1.461413 3.551687 3.845821 3.957536 5.250210 5.485784 5.622592 4.518116 2.936388 3.544464 4.525979 2.536813 3.820291 5.490733 2.469625 0.000000 4.694936 4.164938 4.789686 4.862372 6.211929 7.129595 7.903643 7.294792 6.436406 4.989944 3.718189 2.427837 2.820452 4.248155 1.392014 2.412306 5.790330 4.945588 0.000000 5.601433 3.656902 5.706191 5.036273 6.506395 7.336866 7.858312 7.005011 6.071680 4.770957 4.187860 2.787775 2.434928 5.082332 2.402541 1.396965 6.869481 5.677163 1.389038 0.000000 3.484719 7.162355 2.455708 4.992544 4.398731 4.721604 6.243091 7.121413 7.239904 6.348119 4.553264 5.642333 6.865442 3.282938 5.812866 7.996515 1.514657 3.273087 7.133025 8.121937 0.000000 4.439532 5.207652 2.459945 4.453536 5.103234 5.284185 6.432904 6.389819 6.412009 5.176377 3.569876 3.592607 4.500832 3.352248 3.432835 5.115648 3.273030 1.514662 4.233810 5.011244 4.423378 0.000000 3.807998 4.122677 4.420507 2.128303 1.097766 2.170991 2.705701 3.337989 2.942835 2.835267 3.216835 4.421545 4.749471 3.625937 5.609974 6.117290 5.341717 4.918975 6.809833 7.023693 5.130689 6.148791 0.000000 2.717055 4.585422 2.886449 2.169933 1.093693 2.129005 3.441347 4.217304 4.074564 3.449192 2.630799 4.028944 4.805224 2.394944 4.955247 6.170967 3.653418 3.557088 6.297977 6.813170 3.415826 4.908251 1.733164 0.000000 4.958028 5.494393 4.362083 3.432494 2.138817 1.097746 2.128954 3.485371 4.157043 4.211506 4.348741 5.630887 6.079706 4.387854 6.706845 7.442931 5.042604 4.357611 7.966595 8.286131 4.404157 5.801094 2.585938 2.293441 0.000000 4.760217 4.385899 3.660559 2.700325 2.178193 1.095762 2.161668 2.832044 3.560620 3.317319 3.486818 4.539587 4.884805 3.829313 5.616955 6.162250 4.685329 3.193131 6.761395 6.993613 4.533115 4.455584 3.078661 2.604932 1.756722 0.000000 6.135511 4.978354 6.088095 3.687429 2.799956 2.159226 1.097171 2.159366 2.793784 3.694255 5.038476 6.076600 6.007395 5.661786 7.404933 7.297047 7.055402 6.057858 8.480851 8.432389 6.644339 7.296860 2.500566 3.635060 2.458858 3.065888 0.000000 6.760845 5.382338 6.077281 4.224276 3.483802 2.140431 1.097226 2.140478 3.480410 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7.838166 7.865356 8.409247 9.466857 9.529345 8.534040 5.971685 2.535568 2.518136 5.129085 3.910837 10.137511 8.376898 10.191414 1.788291 1.788451 0.000000 4.876812 6.684737 2.813790 5.616114 6.100991 6.317472 7.612870 7.783168 7.811529 6.565918 4.603426 4.755320 5.877018 3.978007 4.363760 6.511240 3.019909 2.207061 5.189284 6.217678 4.215144 1.105122 7.155539 5.668049 6.625376 5.498786 8.438527 7.967803 7.193914 8.833118 8.490628 8.403217 3.812780 3.638665 2.298907 3.108190 2.567631 7.461708 5.339999 7.004620 4.197584 5.037299 4.731448 0.000000 4.513643 5.188846 2.831625 4.645419 5.527943 5.911900 7.021021 6.865767 6.680392 5.333177 3.555473 3.287455 4.256963 3.471148 2.883470 4.757274 3.730498 2.192567 3.586021 4.477442 5.048300 1.103081 6.534255 5.350278 6.497995 5.130327 7.858231 7.515289 6.243269 7.895875 7.206777 7.365168 2.693041 4.163069 3.476429 2.517380 3.104481 5.697044 3.909993 5.279182 5.096713 5.583225 5.798788 1.791640 0.000000 5.627715 5.981178 3.473489 5.284223 5.877730 5.790427 6.845518 6.822105 7.039528 5.937332 4.551065 4.600952 5.363689 4.469201 4.550098 5.959511 4.214300 2.183632 5.237882 5.904098 5.180226 1.105554 6.971011 5.749559 6.259557 4.804174 7.807975 7.080591 6.052074 7.787666 7.613929 7.804381 4.420294 4.988508 3.747171 2.518595 2.499858 6.745054 5.607015 6.663858 4.862355 5.879858 5.896523 1.785532 1.789313 0.000000 0.3002994 0.2905411 0.1747067 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= 263 263 263 263 263 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 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= 16290 NPrTT= 82344 LenC2= 14729 LenP2D= 46660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 263 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -921.457892233944 -921.449201709320 0.008690524624 -921.699855139571 -0.250653430251 -920.133702650455 1.566152489116 -921.768373835806 -1.634671185351 -921.888441472713 -0.120067636907 -921.906016355870 -0.017574883158 -921.911226873839 -0.005210517968 -921.911974648953 -0.000747775114 -921.912041983087 -0.000067334134 -921.912043830474 -0.000001847387 -921.912195128582 -0.000151298108 -921.912201341010 -0.000006212428 -921.912199221270 0.000002119740 -921.912201704804 -0.000002483534 -921.912201800754 -0.000000095949 -921.912201802956 -0.000000002202 -921.912201803585 -0.000000000629 -921.912201803654 -0.000000000069 -921.912201803636 0.000000000018 -921.912201804 20 9.187822216525e+02 -5.905295989095e+03 2.184063380119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. 7.40754403e-01 8.43551090e-01 1.43145069e+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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001096619 0.031872376 -0.053107301 0.027128925 -0.027770715 0.001291141 -0.002877172 -0.010868797 -0.014013743 0.002777771 0.032746012 -0.010313254 -0.000269741 -0.000130141 -0.000831175 0.012008874 -0.003181244 -0.002999495 0.002589690 0.001133215 0.009254041 0.010139097 -0.002944988 -0.002664636 -0.009213984 -0.006177350 0.002704012 -0.017718391 -0.037761259 0.004337747 0.017106017 -0.007301814 0.015973050 -0.000930477 0.019196743 -0.004374919 -0.003968259 0.001226449 -0.000415547 0.007139353 0.003451566 0.044032677 -0.020315384 0.012828503 0.000063934 -0.034796347 -0.014439183 0.007960945 -0.004828975 0.005888187 -0.009784019 -0.001739130 -0.006521578 -0.001084921 0.005435686 0.024196862 -0.005129956 -0.002282153 -0.026964359 0.005166629 0.010273116 0.002725487 -0.000715403 -0.005736257 0.001756055 0.014593086 0.005192631 -0.005381558 -0.004088011 -0.006110939 0.006307695 -0.002138124 0.005431423 0.005051728 -0.000064651 -0.004500174 0.002828685 0.005746708 0.002491076 -0.002011882 -0.006929320 0.006453521 -0.000613908 0.005011641 -0.004458320 0.001222267 0.004851711 0.002001481 -0.006468960 0.002368780 -0.006062774 -0.000992670 -0.000704026 0.007314200 0.000636810 -0.005973545 0.005780070 0.004276815 -0.002376901 -0.003991833 0.000366074 -0.005001946 -0.002787586 0.002571756 0.006120032 0.003424868 -0.007197878 -0.000887239 0.005353800 0.004113094 0.001436952 0.003197395 -0.005120705 0.000221432 -0.004482087 0.004986341 -0.000414645 -0.005715941 -0.002897437 0.001304287 0.004479561 -0.001330255 0.006032359 0.000271930 -0.002385362 -0.005219316 0.002776540 0.006793369 -0.001183914 -0.001954292 0.006369332 -0.001139391 -0.005045336 -0.004786342 -0.005131929 -0.000078093 0.000702964 0.008216167 0.053107301 0.011259299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -921.938105204886 -921.938122655489 -0.000017450604 -921.938122595556 0.000000059933 -921.938122732820 -0.000000137264 -921.938122772657 -0.000000039838 -921.938122776886 -0.000000004229 -921.938122777203 -0.000000000317 -921.938122777186 0.000000000017 -921.938122777205 -0.000000000020 -921.938122777 9 9.171822510278e+02 -5.821123239931e+03 2.142985273928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -18.731216 -14.035534 -13.989291 -9.999345 -9.944545 -9.940602 -9.936926 -9.934775 -9.927822 -9.922670 -9.921857 -9.909979 -9.909489 -9.908872 -9.903452 -9.901152 -9.899455 -9.896826 -9.894831 -9.894733 -9.892374 -9.892305 -0.944196 -0.862489 -0.855784 -0.773489 -0.757110 -0.729514 -0.704000 -0.692099 -0.685951 -0.679546 -0.662634 -0.623278 -0.597022 -0.586581 -0.584475 -0.559897 -0.544565 -0.533468 -0.507732 -0.488151 -0.479728 -0.463748 -0.451804 -0.439657 -0.421846 -0.413342 -0.404768 -0.397893 -0.393882 -0.388093 -0.387265 -0.387096 -0.379266 -0.371810 -0.366729 -0.356643 -0.349599 -0.348102 -0.340898 -0.339495 -0.332843 -0.322577 -0.321557 -0.317646 -0.315546 -0.310482 -0.306066 -0.299263 -0.293877 -0.284005 -0.278693 -0.274252 -0.266643 -0.219242 -0.213043 -0.205819 -0.201242 -0.191702 -0.080436 -0.046996 -0.027749 -0.018355 0.035015 0.063036 0.077629 0.084547 0.087608 0.091964 0.101028 0.101636 0.106992 0.111426 0.116784 0.121554 0.122781 0.126194 0.130993 0.134154 0.136304 0.140762 0.147367 0.151248 0.151893 0.160960 0.163529 0.169180 0.171012 0.174677 0.177320 0.184882 0.189907 0.192062 0.197049 0.202806 0.203904 0.207327 0.213482 0.217862 0.233545 0.237868 0.238913 0.242440 0.245457 0.254473 0.259466 0.266455 0.272119 0.275741 0.277337 0.281519 0.292224 0.294179 0.298014 0.300306 0.305308 0.317111 0.320560 0.326234 0.327460 0.331926 0.334450 0.345039 0.353492 0.357325 0.365859 0.366572 0.371309 0.378006 0.380235 0.389266 0.398071 0.399511 0.404800 0.409054 0.411987 0.417706 0.423917 0.427994 0.430966 0.436608 0.439951 0.444520 0.459496 0.465983 0.476243 0.478698 0.507446 0.516527 0.520650 0.528004 0.531909 0.545997 0.552600 0.558525 0.575421 0.579410 0.589145 0.599099 0.608535 0.621600 0.631156 0.635725 0.647252 0.667693 0.687530 0.698939 0.706153 0.710907 0.733312 0.750688 0.782853 0.803306 0.816639 0.847478 0.855264 0.866282 0.875753 0.895509 0.903387 0.911170 0.923515 0.937738 0.949041 0.964908 0.968456 0.972167 0.983571 0.991690 0.999185 1.006148 1.020495 1.035171 1.045113 1.076164 1.087861 1.091657 1.094914 1.116242 1.120843 1.124463 1.129124 1.137134 1.146787 1.163758 1.170754 1.188308 1.197467 1.206296 1.221965 1.255729 1.261023 1.286283 1.295243 1.311407 1.341870 1.344292 1.377294 1.419182 1.431382 1.463639 1.494956 1.514586 1.546758 1.776641 22.320749 22.477476 22.511614 22.520683 22.535726 22.569876 22.593483 22.599952 22.620041 22.624402 22.637920 22.643488 22.668886 22.685582 22.691665 22.697454 22.715016 22.775294 22.842547 31.515953 31.579333 41.593555 29.117267 22.046139 22.045116 15.954986 15.958838 15.954261 15.952980 15.958730 15.951681 15.952267 15.953128 15.955223 15.955730 15.954090 15.953971 15.956177 15.958195 15.956789 15.959103 15.957795 15.957235 15.956103 2.394784 1.799930 2.076399 1.545724 1.547224 1.435136 1.442418 1.507776 1.568970 1.556698 1.620004 1.553831 1.499234 1.441478 1.526949 1.538174 1.463476 1.538289 1.258445 1.342424 1.224995 1.257604 1.462802 1.215449 1.140665 1.256410 1.114833 1.182100 1.286419 1.139349 1.268885 1.096049 1.284465 1.172353 1.179868 1.315100 1.558198 1.169074 1.260043 1.235099 1.235740 1.352368 1.475037 1.254680 1.295897 1.374150 1.267160 1.176296 1.458559 1.133269 1.282635 1.357357 1.248825 1.273506 1.763543 1.949739 1.772821 2.076619 1.581457 1.497736 2.192024 1.562404 1.668066 1.021293 1.075716 1.139404 1.088263 1.034506 1.593187 1.261469 1.182735 1.157607 1.200731 1.287497 1.448326 1.294341 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0.25342 0.51076 0.28355 0.50896 0.24214 0.50888 0.27069 0.51093 0.27860 0.51033 0.23342 0.50857 0.27160 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.254727 -0.024710 -0.119573 0.215200 -0.567531 -0.390965 -0.388355 -0.395604 -0.503125 -0.045208 0.148436 0.241366 -0.102847 0.034634 -0.359426 -0.330872 -0.338133 -0.349917 -0.266468 -0.235188 -0.666808 -0.665018 0.207730 0.243332 0.208255 0.196616 0.189856 0.204094 0.210632 0.207784 0.240167 0.200684 0.254466 0.258230 0.203093 0.242073 0.213845 0.263191 0.228293 0.230938 0.205691 0.248898 0.220422 0.210474 0.256245 0.219830 0.00000 7.08776691e-01 7.59240537e-01 1.52357571e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8015 1.9298 3.8725 4.6868 -117.9829 -125.9143 -139.6079 -3.0978 -1.0911 8.2561 9.8521 1.9207 -11.7728 -3.0978 -1.0911 8.2561 -73.8242 29.8192 6.8631 4.0409 -14.2354 -5.2960 2.1738 -16.2217 9.0898 5.6122 -3764.4805 -3971.8961 -897.6965 33.3161 -31.0205 15.3008 -22.1600 0.9962 11.9618 -1297.2293 -855.3082 -866.6144 -33.2280 -8.8244 -6.8517 0 -921.9381228 5.456E-9 2.266E-5 7.3248057,1.4280072,-8.7528129,-2.3031098,-0.8111698,6.1381724 C01 [X(C19H24N2O1)] 0.7087767 0.7592405 1.5235757 @ -0.000013444 -0.000034205 0.000036083 0.000025475 -0.000005796 -0.000002519 -0.000010762 -0.000024371 -0.000040820 -0.000004397 0.000030148 0.000013978 -0.000005322 -0.000009926 -0.000008823 -0.000017949 0.000004061 0.000012716 -0.000007025 0.000002910 -0.000027580 -0.000010576 0.000017625 0.000007067 0.000017311 0.000019166 -0.000015870 -0.000004965 -0.000021670 0.000034450 0.000054443 -0.000060176 -0.000068008 -0.000017879 -0.000094865 0.000005189 -0.000019226 0.000120525 -0.000018495 -0.000009585 0.000045404 0.000055060 -0.000016111 0.000006611 0.000008996 -0.000008742 0.000007608 -0.000000552 -0.000023215 0.000048798 0.000010115 0.000034192 0.000018193 0.000036627 0.000026485 0.000006349 0.000003454 0.000007567 -0.000028447 0.000008449 0.000002887 -0.000012510 -0.000004884 0.000002087 -0.000011991 -0.000005389 -0.000013414 0.000014844 0.000006078 0.000015086 -0.000004561 0.000001213 -0.000009836 -0.000005129 -0.000004932 0.000015437 -0.000003898 -0.000013083 0.000001966 0.000008150 0.000012706 -0.000003461 0.000004828 -0.000013616 0.000015461 -0.000000717 -0.000007957 -0.000002859 0.000012936 -0.000009968 0.000022363 -0.000003660 0.000002367 -0.000011378 -0.000005356 0.000004927 -0.000004188 -0.000016108 0.000006569 -0.000001945 -0.000002275 0.000004045 0.000014584 -0.000021744 -0.000016797 -0.000028477 0.000014984 -0.000005933 -0.000008213 -0.000023812 -0.000004478 0.000018890 -0.000001222 0.000004685 -0.000001211 -0.000023248 0.000010268 0.000007844 0.000014731 0.000007105 -0.000019327 0.000011837 -0.000018296 -0.000010167 0.000011916 0.000008135 -0.000004605 -0.000006489 -0.000005386 -0.000013242 -0.000015940 -0.000001725 0.000019847 -0.000001169 0.000007195 -0.000000402 0.000017658 -0.000012369 272.2160999999998 AuxInfo=1/0/N:21,22,17,18,7,6,8,19,20,5,15,9,16,4,12,10,13,11,14,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:46O1N2NC3CCCCCC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s4;s11;s2s12;s1s3s11;s12;s13;s3;s3;s15;s16s19;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s17;s17;s18;s18;s16;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000023500 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:21,22,17,18,7,6,8,19,20,5,15,9,16,4,12,10,13,11,14,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:46O1N2NC3CCCCCC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s4;s11;s2s12;s1s3s11;s12;s13;s3;s3;s15;s16s19;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s17;s17;s18;s18;s16;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7688.inp" -scrdir="/scratch/" chk=000023500-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 000023500 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000473 0.000085 0.079584 0.025537 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.933082e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1839.0176012136 268 624 268 80 80 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 0 272.2160999999998 AuxInfo=1/0/N:21,22,17,18,7,6,8,19,20,5,15,9,16,4,12,10,13,11,14,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:46O1N2NC3CCCCCC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s4;s11;s2s12;s1s3s11;s12;s13;s3;s3;s15;s16s19;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s17;s17;s18;s18;s16;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.103329 0.000000 2.329722 5.202359 0.000000 3.277488 2.463965 3.398441 0.000000 3.491463 3.834678 3.623032 1.520394 0.000000 4.785448 4.496743 4.254174 2.590872 1.558176 0.000000 6.073811 4.565808 5.690670 3.352379 2.610989 1.546255 0.000000 6.415653 3.537774 6.072147 3.239378 3.202278 2.614918 1.546184 0.000000 5.761930 2.431843 5.893034 2.586482 3.001080 3.207920 2.612063 1.556373 0.000000 4.569620 1.350225 4.691314 1.450359 2.576212 3.239307 3.348555 2.586339 1.519883 0.000000 2.425977 2.855693 2.489493 1.405694 2.554387 3.642808 4.643476 4.526024 3.854662 2.450592 0.000000 3.313742 2.483127 3.361879 2.465478 3.873926 4.862235 5.651946 5.181641 4.330856 2.811764 1.441101 0.000000 4.591658 1.388473 4.662787 2.812559 4.331701 5.163990 5.568571 4.726244 3.722999 2.356973 2.468112 1.445977 0.000000 1.275679 4.372585 1.388181 2.541839 2.978212 4.060607 5.373447 5.623691 5.128020 3.858089 1.518251 2.551438 3.861164 0.000000 3.546980 3.767773 3.558918 3.799487 5.086324 6.088970 7.005507 6.585414 5.759696 4.242128 2.532957 1.433177 2.479704 2.975685 0.000000 5.698034 2.419151 5.756609 4.243144 5.761871 6.550544 6.863693 5.863948 4.847273 3.652740 3.780918 2.484643 1.430720 5.035361 2.842925 0.000000 2.768212 6.646340 1.484408 4.717831 4.655156 5.238004 6.758987 7.345928 7.222908 6.084162 3.852165 4.700202 6.067555 2.462114 4.644815 7.104252 0.000000 3.705204 5.094524 1.481972 3.629180 3.960635 4.117897 5.429913 5.694024 5.787271 4.670555 2.937663 3.587727 4.636930 2.540041 3.887524 5.655305 2.536128 0.000000 4.876100 4.229916 4.889878 4.921531 6.315905 7.269232 8.038741 7.410820 6.509320 5.046079 3.797823 2.457578 2.842222 4.372862 1.397467 2.452253 5.923853 5.044984 0.000000 5.815059 3.702276 5.849754 5.102603 6.603255 7.469333 7.977819 7.100042 6.125512 4.810322 4.290085 2.850354 2.454491 5.238673 2.455392 1.397327 7.045699 5.825167 1.431117 0.000000 3.413823 7.343518 2.516541 5.106354 4.562961 4.936693 6.477621 7.363613 7.424384 6.531072 4.617078 5.742704 7.014762 3.291420 5.948594 8.198512 1.543961 3.361700 7.289755 8.316953 0.000000 4.630620 5.688694 2.532756 4.770624 5.378452 5.551209 6.747080 6.794298 6.827470 5.600861 3.844783 3.956245 4.954515 3.542179 3.789061 5.634717 3.265118 1.544541 4.641605 5.502457 4.408702 0.000000 3.967652 4.133311 4.577341 2.160023 1.109399 2.178458 2.719938 3.316232 2.902060 2.845103 3.289577 4.503175 4.797306 3.749564 5.746537 6.193848 5.508830 5.046481 6.920400 7.114418 5.309101 6.448491 0.000000 2.770781 4.610711 2.998480 2.151534 1.104128 2.185356 3.512520 4.268589 4.083627 3.474508 2.627221 4.061797 4.837325 2.437441 5.052015 6.248347 3.783218 3.644512 6.385476 6.899560 3.564359 5.115161 1.765992 0.000000 5.062562 5.567886 4.526695 3.488802 2.173880 1.108118 2.165111 3.539927 4.207777 4.291613 4.399119 5.722857 6.170456 4.483539 6.857035 7.573348 5.232158 4.497204 8.109860 8.425397 4.609183 5.997589 2.612422 2.358091 0.000000 4.873885 4.447651 3.825349 2.734169 2.192889 1.109106 2.187757 2.890959 3.607269 3.382411 3.507743 4.606359 4.956494 3.920431 5.740137 6.276851 4.883376 3.343607 6.882696 7.114709 4.746310 4.691157 3.086226 2.646114 1.776330 0.000000 6.305645 5.049057 6.280232 3.787000 2.847282 2.170382 1.110529 2.171935 2.848139 3.780935 5.140051 6.200681 6.111005 5.807172 7.571461 7.419312 7.259834 6.233006 8.625658 8.560347 6.859062 7.615713 2.514466 3.699410 2.480235 3.092515 0.000000 6.936678 5.451433 6.287397 4.321453 3.547170 2.174190 1.108724 2.174221 3.547104 4.318760 5.526842 6.521789 6.439009 6.170463 7.835528 7.688778 7.280068 5.846596 8.857223 8.792631 6.889388 7.123037 3.739042 4.315679 2.449846 2.515600 1.775946 0.000000 6.536885 3.418818 5.845594 3.373291 3.598620 2.892549 2.191155 1.108311 2.186554 2.726124 4.446735 4.948875 4.469700 5.576893 6.278639 5.515316 7.174357 5.223289 7.030824 6.700811 7.323926 6.162501 4.002585 4.582539 3.867874 2.727828 3.095899 2.522485 0.000000 7.472136 4.274833 7.177416 4.293133 4.204050 3.539534 2.164804 1.107746 2.170540 3.484280 5.593332 6.169278 5.561021 6.717961 7.577860 6.578131 8.438918 6.765049 8.319189 7.880213 8.401410 7.829866 4.144957 5.272264 4.322196 3.863090 2.484481 2.447767 1.774360 0.000000 6.586219 2.423896 6.748711 3.454362 4.075106 4.269405 3.525912 2.189735 1.103119 2.114156 4.563736 4.735699 3.811352 5.952610 6.114152 4.669754 8.130392 6.576734 6.651257 6.034960 8.436452 7.464641 3.940371 5.139691 5.277852 4.571875 3.730601 4.327644 2.619371 2.380116 0.000000 5.729385 3.178495 6.208162 2.882371 2.931560 3.344743 2.735111 2.181542 1.110269 2.168876 4.204347 4.842175 4.380724 5.316125 6.251402 5.538817 7.424649 6.324911 7.075908 6.772966 7.484389 7.486724 2.424565 3.961653 4.170275 4.032462 2.526945 3.749606 3.086972 2.605499 1.784099 0.000000 3.031927 4.663308 3.028485 4.171920 5.234487 6.265238 7.366662 7.159171 6.423062 4.912407 2.777770 2.189279 3.472176 2.613321 1.095999 3.938697 3.851143 3.616166 2.166586 3.450577 5.246207 3.485005 5.939374 4.965709 6.889866 5.910303 7.911906 8.170535 6.881647 8.204321 6.908665 6.828482 0.000000 2.392455 6.884065 2.100896 5.042059 5.076998 5.910863 7.405614 7.933143 7.613714 6.402551 4.045733 4.766615 6.193981 2.556723 4.520536 7.154209 1.103264 3.391484 5.757750 6.974360 2.176628 3.945889 5.799088 4.163455 5.938302 5.683139 7.808850 8.031984 7.838233 9.030154 8.486418 7.731246 3.595411 0.000000 3.754891 7.236983 2.107643 5.496542 5.534462 5.946130 7.447668 7.984294 7.954869 6.784443 4.561603 5.215341 6.565178 3.311886 4.976521 7.480614 1.105186 2.614364 6.127830 7.296980 2.193570 2.872227 6.461858 4.741737 5.950169 5.423181 8.050218 7.872974 7.680132 9.072974 8.822107 8.263680 4.144636 1.791455 0.000000 3.901115 4.160206 2.109559 2.865226 3.366318 3.438690 4.586887 4.679601 4.790275 3.722219 2.442225 3.089119 3.887343 2.637175 3.738703 4.982835 3.430358 1.102538 4.848859 5.381850 4.109417 2.177215 4.455530 3.358118 4.041799 2.614950 5.450401 5.044205 4.161888 5.741824 5.540537 5.420430 3.775975 4.197854 3.678741 0.000000 4.342757 5.900320 2.107250 4.240487 4.212452 4.043529 5.392969 5.890538 6.233153 5.312333 3.806969 4.624225 5.607197 3.292288 4.991240 6.674967 2.680714 1.108442 6.150896 6.906948 3.049887 2.185372 5.299470 3.826309 4.191598 3.213251 6.208146 5.631375 5.427089 6.918850 7.093176 6.729501 4.673940 3.725682 2.640833 1.778662 0.000000 6.650733 2.604892 6.720492 4.840727 6.323084 7.005407 7.087099 5.904777 4.873564 3.951617 4.632829 3.461373 2.166012 5.986259 3.936890 1.094359 8.107527 6.530106 3.458978 2.184708 9.138233 6.535568 6.658136 6.943530 8.074811 6.771776 7.614735 7.879248 5.563034 6.459203 4.451505 5.600975 5.032601 8.196264 8.494376 5.757751 7.499185 0.000000 5.404524 5.325150 5.404908 5.906387 7.241804 8.208774 9.055852 8.477566 7.595900 6.121923 4.692021 3.451001 3.937739 5.015964 2.163888 3.438522 6.239183 5.609455 1.095650 2.190104 7.693313 4.988367 7.865331 7.204205 8.996021 7.786919 9.648744 9.857661 8.074274 9.399170 7.745789 8.142107 2.495568 5.967808 6.319680 5.587172 6.695457 4.361620 0.000000 6.845235 4.583083 6.877376 6.170172 7.678601 8.517023 8.959339 7.995285 7.012681 5.778800 5.385688 3.945886 3.449318 6.306725 3.441137 2.165835 8.028853 6.805803 2.190601 1.095611 9.344682 6.337870 8.164372 7.993440 9.490339 8.142584 9.545453 9.753525 7.562848 8.707998 6.801785 7.677008 4.346936 7.925677 8.214144 6.383813 7.881363 2.528407 2.513600 0.000000 4.132476 7.354766 2.787355 5.123650 4.466706 4.482847 5.992119 6.956583 7.243161 6.478670 4.824461 5.994298 7.154057 3.727895 6.344485 8.373618 2.204919 3.153040 7.674251 8.598168 1.105671 4.291717 5.292884 3.600851 4.067572 4.174566 6.461792 6.249016 6.851065 7.956549 8.269472 7.375696 5.761691 3.106691 2.577663 3.829713 2.510822 9.253507 8.150075 9.632975 0.000000 2.969582 7.065214 2.803179 4.708792 3.990830 4.549088 6.050267 6.995407 6.955012 6.151201 4.387752 5.635967 6.852928 3.110002 5.994806 8.109500 2.184675 3.850763 7.377263 8.334136 1.103325 5.073364 4.565871 2.910093 4.174743 4.607202 6.273435 6.559217 7.117273 8.007304 7.992819 6.867311 5.366914 2.494099 3.103937 4.378435 3.672732 9.013167 7.861408 9.391503 1.795286 0.000000 4.188847 8.414714 3.465925 6.187747 5.615545 5.970703 7.500088 8.441995 8.511977 7.620210 5.646885 6.711592 8.029328 4.248540 6.778364 9.168450 2.187748 4.288327 8.080686 9.191968 1.105364 5.134547 6.297003 4.584140 5.545407 5.795606 7.838167 7.865357 8.409248 9.466858 9.529346 8.534040 5.971685 2.535568 2.518137 5.129085 3.910837 10.137511 8.376899 10.191414 1.788291 1.788451 0.000000 4.876812 6.684737 2.813789 5.616114 6.100992 6.317471 7.612870 7.783169 7.811529 6.565918 4.603426 4.755320 5.877018 3.978008 4.363760 6.511240 3.019909 2.207061 5.189284 6.217678 4.215144 1.105122 7.155540 5.668049 6.625377 5.498786 8.438528 7.967804 7.193915 8.833119 8.490628 8.403217 3.812779 3.638665 2.298907 3.108190 2.567632 7.461708 5.340000 7.004620 4.197585 5.037300 4.731448 0.000000 4.513643 5.188846 2.831625 4.645420 5.527943 5.911899 7.021021 6.865767 6.680392 5.333178 3.555473 3.287455 4.256963 3.471149 2.883471 4.757274 3.730499 2.192567 3.586021 4.477442 5.048300 1.103080 6.534255 5.350279 6.497995 5.130326 7.858231 7.515290 6.243269 7.895875 7.206777 7.365169 2.693041 4.163069 3.476429 2.517379 3.104481 5.697044 3.909993 5.279182 5.096713 5.583225 5.798788 1.791640 0.000000 5.627715 5.981177 3.473489 5.284223 5.877730 5.790427 6.845518 6.822105 7.039528 5.937332 4.551065 4.600952 5.363689 4.469202 4.550098 5.959510 4.214301 2.183633 5.237882 5.904097 5.180227 1.105555 6.971011 5.749560 6.259557 4.804174 7.807975 7.080591 6.052074 7.787666 7.613929 7.804382 4.420293 4.988508 3.747171 2.518594 2.499858 6.745053 5.607015 6.663857 4.862356 5.879859 5.896524 1.785533 1.789313 0.000000 C19H24N2O 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 0 272.2160999999998 AuxInfo=1/0/N:21,22,17,18,7,6,8,19,20,5,15,9,16,4,12,10,13,11,14,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:46O1N2NC3CCCCCC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s4;s11;s2s12;s1s3s11;s12;s13;s3;s3;s15;s16s19;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s17;s17;s18;s18;s16;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002994 0.2905411 0.1747067 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= 16290 NPrTT= 82344 LenC2= 14729 LenP2D= 46660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 263 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -921.507494901695 -921.367319635388 0.140175266307 -921.684547783983 -0.317228148594 -921.495067279862 0.189480504121 -921.908527075933 -0.413459796071 -921.932048701989 -0.023521626056 -921.936491274484 -0.004442572495 -921.937648990422 -0.001157715938 -921.937867912449 -0.000218922027 -921.937897882129 -0.000029969680 -921.938161398036 -0.000263515907 -921.938161901211 -0.000000503175 -921.938158100888 0.000003800323 -921.938166993142 -0.000008892254 -921.938167419528 -0.000000426386 -921.938167435313 -0.000000015785 -921.938167435939 -0.000000000626 -921.938167436160 -0.000000000221 -921.938167436202 -0.000000000041 -921.938167436193 0.000000000009 -921.938167436 20 9.171819558659e+02 -5.821122530556e+03 2.142984806040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237778 IEndB= 237778 NGot= 402653184 MDV= 402504139 LenX= 402504139 LenY= 402431874 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= 402652452 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= 810000000 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= 1.50D-14 1.00D-09 XBig12= 5.50D+02 1.39D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.68D+02 4.07D+00. 138 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.08D-01 6.13D-02. 138 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.62D-04 8.07D-04. 76 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.18D-08 1.32D-05. 6 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.41D-12 1.16D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.03D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 637 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.159 13.966 279.225 -2.410 8.617 153.346 450.585 40.022 507.181 -14.345 31.225 295.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8640.600S 2017-04-28T00:11:40.000+02:00 -18.73124 -14.03553 -13.98930 -9.99936 -9.94455 -9.94060 -9.93694 -9.93477 -9.92784 -9.92268 -9.92187 -9.90998 -9.90949 -9.90887 -9.90346 -9.90116 -9.89947 -9.89682 -9.89484 -9.89474 -9.89238 -9.89229 -0.94420 -0.86249 -0.85578 -0.77349 -0.75712 -0.72952 -0.70400 -0.69210 -0.68595 -0.67955 -0.66263 -0.62328 -0.59702 -0.58658 -0.58448 -0.55990 -0.54457 -0.53347 -0.50773 -0.48815 -0.47973 -0.46375 -0.45181 -0.43966 -0.42185 -0.41334 -0.40478 -0.39789 -0.39388 -0.38810 -0.38727 -0.38710 -0.37927 -0.37181 -0.36673 -0.35664 -0.34960 -0.34811 -0.34090 -0.33949 -0.33284 -0.32258 -0.32156 -0.31765 -0.31555 -0.31049 -0.30607 -0.29927 -0.29388 -0.28401 -0.27870 -0.27426 -0.26665 -0.21924 -0.21305 -0.20582 -0.20125 -0.19171 -0.08043 -0.04701 -0.02775 -0.01836 0.03501 0.06304 0.07765 0.08455 0.08763 0.09197 0.10103 0.10162 0.10698 0.11142 0.11678 0.12154 0.12277 0.12619 0.13099 0.13415 0.13631 0.14076 0.14737 0.15125 0.15191 0.16096 0.16352 0.16918 0.17101 0.17467 0.17731 0.18488 0.18990 0.19206 0.19704 0.20281 0.20390 0.20733 0.21346 0.21786 0.23353 0.23788 0.23886 0.24244 0.24547 0.25445 0.25945 0.26643 0.27210 0.27571 0.27734 0.28151 0.29221 0.29416 0.29800 0.30026 0.30530 0.31709 0.32056 0.32622 0.32741 0.33189 0.33443 0.34502 0.35347 0.35732 0.36584 0.36656 0.37130 0.37798 0.38023 0.38924 0.39806 0.39951 0.40479 0.40905 0.41197 0.41769 0.42392 0.42799 0.43099 0.43660 0.43994 0.44450 0.45949 0.46598 0.47623 0.47868 0.50743 0.51648 0.52066 0.52799 0.53190 0.54598 0.55256 0.55852 0.57545 0.57939 0.58914 0.59907 0.60850 0.62162 0.63118 0.63571 0.64724 0.66769 0.68752 0.69893 0.70615 0.71088 0.73330 0.75066 0.78289 0.80332 0.81664 0.84746 0.85527 0.86629 0.87575 0.89551 0.90336 0.91118 0.92351 0.93772 0.94903 0.96491 0.96846 0.97216 0.98354 0.99168 0.99918 1.00612 1.02048 1.03514 1.04510 1.07615 1.08786 1.09167 1.09490 1.11624 1.12083 1.12445 1.12913 1.13713 1.14678 1.16374 1.17074 1.18830 1.19747 1.20625 1.22198 1.25571 1.26102 1.28628 1.29524 1.31142 1.34187 1.34427 1.37730 1.41917 1.43138 1.46362 1.49496 1.51458 1.54677 1.77658 22.32074 22.47747 22.51161 22.52068 22.53573 22.56987 22.59348 22.59995 22.62003 22.62440 22.63791 22.64349 22.66888 22.68558 22.69166 22.69745 22.71501 22.77529 22.84254 31.51596 31.57933 41.59353 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.254543 -0.024537 -0.119576 0.215015 -0.567452 -0.390812 -0.388546 -0.395845 -0.502564 -0.045543 0.148540 0.241423 -0.103181 0.034388 -0.359341 -0.330722 -0.338111 -0.350008 -0.266488 -0.235134 -0.666810 -0.664790 0.207784 0.243341 0.208254 0.196617 0.189911 0.204141 0.210663 0.207818 0.240079 0.200540 0.254387 0.258265 0.203081 0.242107 0.213843 0.263170 0.228300 0.230937 0.205681 0.248907 0.220415 0.210417 0.256196 0.219785 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 O N N C C C C C C C C C C C C C C C C C C C -0.254543 -0.024537 -0.119576 0.215015 -0.116327 0.014059 0.005506 0.022636 -0.061945 -0.045543 0.148540 0.241423 -0.103181 0.034388 -0.104955 -0.067552 0.123234 0.105942 -0.038187 -0.004197 0.008193 0.021608 0.00000 6.18459906e-01 -8.59886165e-01 1.50982253e+00 2.44159022e+02 1.39655070e+01 2.79224941e+02 -2.41006049e+00 8.61666307e+00 1.53346093e+02 -5.6296 -0.0009 0.0000 0.0004 3.5858 8.1053 34.7255 39.2148 45.2049 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 34.6402 39.1042 45.1590 62.6814 66.7523 68.2281 90.8118 126.9275 140.8390 157.2030 168.5300 187.5072 197.2718 217.3816 232.6206 261.9684 304.0672 316.4900 324.3448 333.4410 348.1862 363.8947 386.0271 422.0309 437.3152 461.9981 471.6524 490.4187 523.0897 527.7529 559.6706 607.2618 631.1143 640.8073 670.2826 689.9928 731.3493 749.9312 769.1688 775.2762 782.4825 792.2423 808.4974 829.1666 846.7594 856.1583 869.6032 881.5999 908.3225 939.0921 950.5096 957.8520 963.4578 969.1393 993.2315 1019.7700 1024.7686 1042.1757 1069.9769 1070.2795 1080.2262 1095.2534 1100.7957 1113.4645 1122.0119 1136.5754 1156.1236 1174.2995 1204.4453 1210.4427 1211.7930 1237.5661 1249.9313 1251.9965 1274.1306 1281.0150 1300.4430 1316.3013 1322.3706 1330.9160 1340.6190 1341.5451 1345.4883 1357.1642 1357.8885 1368.7469 1384.2169 1386.5658 1390.1296 1414.2142 1424.5102 1444.4745 1453.9053 1457.0243 1459.6884 1463.7098 1468.2205 1469.4880 1470.0510 1473.5501 1480.7259 1483.7269 1486.7669 1496.3593 1549.5744 1554.6855 1568.0962 1618.7156 2958.1391 2967.4094 2968.9490 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