Gaussian 09 GINC-KIMIK2034 CBGUSER 000029311 EM64L-G09RevD.01 3-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 234.18799999999987 0 1 AuxInfo=1/0/N:14,11,12,10,6,8,19,17,18,4,15,16,5,7,3,13,9,2,1/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,16.3/rA:48ONCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2;s4;s1s7;s8;s6;s7;s9;s10;s13;s13;s15;s16;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s2;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s1;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4764.inp" -scrdir="/scratch/" chk=000029311.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 000029311 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 9 43 5 7 30 4 5 6 20 8 21 22 23 24 11 25 26 9 12 27 10 28 29 13 31 14 32 33 34 35 36 37 38 39 15 16 40 41 42 17 44 18 45 19 46 19 47 48 1.4303 0.9725 1.4588 1.4559 1.019 1.5483 1.5436 1.5476 1.0992 1.5334 1.0973 1.0984 1.0922 1.0964 1.5223 1.0974 1.0967 1.5454 1.5298 1.0983 1.5288 1.0968 1.0959 1.5138 1.098 1.5212 1.0959 1.0961 1.0939 1.0945 1.0949 1.0939 1.0961 1.0932 1.3838 1.3839 1.0947 1.0944 1.0947 1.3949 1.0862 1.3949 1.0859 1.3948 1.0861 1.3948 1.0862 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 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 9 5 5 7 4 4 4 5 5 6 3 3 3 8 8 21 2 2 2 3 3 23 3 3 3 11 11 25 2 2 2 9 9 12 4 4 4 10 10 28 1 1 1 7 7 13 8 8 8 14 14 32 6 6 6 34 34 35 7 7 7 37 37 38 9 9 15 10 10 10 40 40 41 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 2 2 2 3 3 3 3 3 3 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 43 7 30 30 5 6 20 6 20 20 8 21 22 21 22 22 3 23 24 23 24 24 11 25 26 25 26 26 9 12 27 12 27 27 10 28 29 28 29 29 7 13 31 13 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 16 16 40 41 42 41 42 42 17 44 44 18 45 45 19 46 46 19 47 47 18 48 48 107.2961 110.8724 109.9672 109.978 113.5067 108.6268 107.0968 113.0293 106.8894 107.3338 116.2384 109.728 108.1073 108.7761 107.7465 105.7193 113.4238 112.609 109.8791 105.4914 108.9919 106.0883 113.9357 108.8026 110.4084 107.9443 109.0289 106.4222 109.6184 107.977 109.073 112.5805 108.1572 109.3874 113.5005 109.1874 109.3077 109.356 108.3043 106.9778 110.0109 106.7709 106.4114 113.6881 110.5967 109.0432 111.3617 109.7984 109.7958 109.4643 109.0668 107.26 111.632 111.0865 109.9552 108.6578 107.3664 108.0016 113.1697 112.0396 111.4536 108.8173 103.4401 107.431 119.1923 119.2089 121.5987 110.9776 110.2339 111.0378 108.0983 108.3238 108.0638 119.2028 121.4368 119.3584 119.1943 122.3783 118.418 119.9998 120.0001 120.0001 120.0072 120.0202 119.9722 119.9973 119.9966 120.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 7 7 7 30 30 30 5 5 5 30 30 30 5 5 5 6 6 6 20 20 20 4 4 4 6 6 6 20 20 20 4 4 4 5 5 5 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 25 25 25 26 26 26 2 2 2 12 12 12 27 27 27 2 2 2 9 9 9 27 27 27 4 4 4 28 28 28 29 29 29 1 1 7 7 31 31 8 8 8 32 32 32 33 33 33 9 9 16 16 9 9 15 15 13 13 44 44 13 13 45 45 15 15 46 46 16 16 47 47 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 13 31 3 23 24 3 23 24 9 12 27 9 12 27 8 21 22 8 21 22 8 21 22 2 23 24 2 23 24 2 23 24 11 25 26 11 25 26 11 25 26 10 28 29 10 28 29 10 28 29 34 35 36 34 35 36 34 35 36 1 13 31 1 13 31 1 13 31 37 38 39 37 38 39 37 38 39 14 32 33 14 32 33 14 32 33 15 16 15 16 15 16 40 41 42 40 41 42 40 41 42 17 44 17 44 18 45 18 45 19 46 19 46 19 47 19 47 18 48 18 48 17 48 17 48 55.0187 178.8202 -64.8197 -179.5539 60.7281 -57.2924 58.6041 -61.1139 -179.1345 176.7135 -60.3148 58.4655 -61.4508 61.5209 -179.6987 -56.3263 67.5894 -177.5713 177.0335 -59.0508 55.7885 61.3998 -174.6844 -59.8451 -62.7069 60.9927 174.5404 61.5814 -174.719 -61.1713 179.4466 -56.8538 56.6939 -175.8113 -55.3328 61.1117 57.2738 177.7523 -65.8032 -60.3312 60.1473 176.5918 -176.287 -54.0118 62.701 59.3074 -178.4175 -61.7047 -54.8503 67.4248 -175.8624 -68.566 52.8851 172.3825 170.4757 -68.0732 51.4242 55.2594 176.7105 -63.7921 -58.1587 -177.836 59.1047 -178.3634 61.9593 -61.1 60.6567 -59.0206 177.9201 69.5231 -53.9653 -174.3843 -169.3304 67.1813 -53.2377 -49.0568 -172.5451 67.0359 -175.902 62.6933 -54.9994 61.9164 -59.4883 -177.181 -54.3277 -175.7325 66.5749 148.5223 -31.5003 -89.9777 89.9996 33.928 -146.0947 -60.0176 -179.7472 60.5276 61.5816 -58.148 -177.8732 178.6537 58.9242 -60.8011 179.9887 -0.5188 0.0119 179.5044 -179.9783 -1.1166 -0.0015 178.8601 -0.014 179.8955 -179.5172 0.3923 -0.0068 179.745 -178.9137 0.8382 0.0059 -179.956 -179.9036 0.1345 0.0046 179.9665 -179.7474 0.2145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 288 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 48 48 48 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= 14878 NPrTT= 73639 LenC2= 12877 LenP2D= 40027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.68D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00228 0.00239 0.00297 0.00334 0.00385 0.00386 0.00458 0.00490 0.00537 0.00790 0.00939 0.01618 0.02156 0.02157 0.02158 0.02164 0.02187 0.02222 0.02240 0.02267 0.02441 0.02646 0.03125 0.03158 0.03355 0.03499 0.03544 0.04138 0.04269 0.04692 0.04777 0.04811 0.04825 0.04848 0.04870 0.04995 0.05461 0.05467 0.05492 0.05499 0.05538 0.05604 0.05609 0.05810 0.06317 0.06823 0.08080 0.08374 0.08442 0.08687 0.08836 0.09391 0.12045 0.12224 0.12275 0.12469 0.12559 0.12915 0.14876 0.15868 0.15976 0.15993 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16015 0.16026 0.16240 0.16815 0.17321 0.17625 0.17947 0.18089 0.21301 0.21788 0.21918 0.21952 0.21982 0.22071 0.22292 0.23028 0.23315 0.23862 0.25256 0.26407 0.27832 0.28174 0.28685 0.29184 0.29452 0.29727 0.30077 0.30205 0.30666 0.33099 0.33779 0.33848 0.33880 0.33980 0.33994 0.34030 0.34065 0.34071 0.34105 0.34116 0.34137 0.34192 0.34213 0.34251 0.34275 0.34291 0.34304 0.34376 0.34407 0.34454 0.34567 0.35187 0.35257 0.35271 0.35273 0.35322 0.35968 0.37391 0.42076 0.42393 0.42997 0.44280 0.44891 0.46466 0.46761 0.47672 0.49037 0.52660 RFO step: Lambda=-1.90391988D-07. 1 2 3 0.00201999 0.00000154 0.00000000 0.00000077 0.00000008 0.00000008 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 2.75598 1.92159 2.80821 2.82491 1.94865 2.94041 2.92988 2.93663 2.10303 2.92148 2.10062 2.09690 2.10619 2.08888 2.91819 2.09598 2.09380 2.98284 2.91197 2.09313 2.92262 2.09806 2.09714 2.87477 2.10895 2.91741 2.09582 2.09668 2.08856 2.09206 2.08874 2.08894 2.09363 2.08636 2.67777 2.67856 2.09088 2.08898 2.09105 2.67154 2.07463 2.66848 2.06884 2.67200 2.07135 2.67482 2.07172 2.07122 1.77366 2.02637 1.94214 1.93642 1.97160 1.92148 1.87282 1.96911 1.84186 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2.02634 1.94224 1.93626 1.97151 1.92148 1.87286 1.96918 1.84185 1.88042 2.01630 1.91494 1.88182 1.91029 1.89473 1.83696 1.96472 1.95507 1.87310 1.90266 1.90578 1.85882 2.00303 1.88368 1.90436 1.90454 1.90647 1.85607 1.86087 1.98880 1.85514 1.97532 1.86331 1.91245 1.96850 1.90934 1.92698 1.90506 1.89688 1.85340 1.86833 1.92392 1.92522 1.96164 1.87833 1.90574 1.97207 1.90418 1.90567 1.91295 1.91207 1.85308 1.95010 1.94219 1.93299 1.88619 1.86961 1.87960 1.93553 1.93473 1.93702 1.88776 1.88445 1.88234 2.10955 2.09693 2.07644 1.93732 1.94618 1.93771 1.88100 1.87787 1.88095 2.10634 2.08832 2.08844 2.10212 2.06634 2.11409 2.09517 2.09262 2.09534 2.09996 2.09139 2.09179 2.08619 2.09796 2.09896 0.50116 2.63967 -1.53761 -3.06175 1.06987 -0.96441 0.98453 -1.16703 3.08188 2.58735 -1.50383 0.60421 -1.45601 0.73600 2.84403 -0.98229 1.18672 -3.10463 3.08213 -1.03205 0.95979 1.04029 -3.07389 -1.08205 -1.11036 1.07016 3.09443 1.08297 -3.01969 -0.99542 3.13185 -0.97081 1.05346 -3.07263 -0.94510 1.06481 0.99049 3.11802 -1.15526 -1.03551 1.09202 3.10193 -3.02617 -0.90244 1.13113 1.08559 -3.07387 -1.04030 -0.91078 1.21295 -3.03666 -1.18380 0.92638 3.01657 2.98322 -1.18979 0.90041 0.96080 3.07098 -1.12201 -0.69227 -2.80708 1.37720 -2.89242 1.27595 -0.82295 1.28529 -0.82953 -2.92843 1.01171 -1.08552 3.10628 -3.14136 1.04460 -1.04679 -1.06401 3.12195 1.03057 -3.12192 1.02875 -0.98946 1.03513 -1.09739 -3.11560 -0.97912 -3.11164 1.15334 2.58320 -0.58377 -1.61733 1.49888 0.46565 -2.70133 -1.04136 -3.13888 1.04657 1.08624 -1.01129 -3.10902 3.11295 1.01543 -1.08231 3.09797 -0.05775 -0.01854 3.10893 -3.10121 0.07840 0.01548 -3.08809 0.00762 3.13829 -3.11985 0.01083 -0.00154 -3.13325 3.10097 -0.03073 0.00653 3.13484 -3.12412 0.00418 -0.00956 -3.13785 3.12215 -0.00615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000020 0.008371 0.002020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.153450e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 9 43 5 7 30 4 5 6 20 8 21 22 23 24 11 25 26 9 12 27 10 28 29 13 31 14 32 33 34 35 36 37 38 39 15 16 40 41 42 17 44 18 45 19 46 19 47 48 1.4584 1.0169 1.486 1.4949 1.0312 1.556 1.5504 1.554 1.1129 1.546 1.1116 1.1096 1.1145 1.1054 1.5442 1.1091 1.108 1.5785 1.5409 1.1076 1.5466 1.1102 1.1098 1.5213 1.116 1.5438 1.1091 1.1095 1.1052 1.1071 1.1053 1.1054 1.1079 1.1041 1.417 1.4174 1.1064 1.1054 1.1065 1.4137 1.0978 1.4121 1.0948 1.414 1.0961 1.4155 1.0963 1.096 -DE/DX = 0.0002|-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 = -0.0001|-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 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 9 5 5 7 4 4 4 5 5 6 3 3 3 8 8 21 2 2 2 3 3 23 3 3 3 11 11 25 2 2 2 9 9 12 4 4 4 10 10 28 1 1 1 7 7 13 8 8 8 14 14 32 6 6 6 34 34 35 7 7 7 37 37 38 9 9 15 10 10 10 40 40 41 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 2 2 2 3 3 3 3 3 3 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 43 7 30 30 5 6 20 6 20 20 8 21 22 21 22 22 3 23 24 23 24 24 11 25 26 25 26 26 9 12 27 12 27 27 10 28 29 28 29 29 7 13 31 13 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 16 16 40 41 42 41 42 42 17 44 44 18 45 45 19 46 46 19 47 47 18 48 48 101.623 116.1022 111.2765 110.9489 112.9646 110.0929 107.3045 112.8218 105.5307 107.7397 115.5259 109.7196 107.8165 109.4537 108.5589 105.2508 112.5747 112.0125 107.323 109.0188 109.1848 106.5036 114.7646 107.9228 109.1118 109.1229 109.2329 106.3497 106.6454 113.9579 106.285 113.1556 106.7666 109.565 112.782 109.397 110.4127 109.1519 108.6851 106.191 107.0555 110.2289 110.3054 112.3903 107.6261 109.1864 112.9919 109.1001 109.1883 109.6021 109.5549 106.1738 111.7307 111.2767 110.7543 108.0728 107.1205 107.6942 110.8932 110.8475 110.9754 108.1665 107.9781 107.8547 120.8742 120.1368 118.9732 110.9982 111.5093 111.0209 107.7738 107.5952 107.771 120.6818 119.6534 119.66 120.444 118.4039 121.1151 120.0458 119.8962 120.0551 120.3146 119.8319 119.851 119.5313 120.2041 120.2601 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 7 7 7 30 30 30 5 5 5 30 30 30 5 5 5 6 6 6 20 20 20 4 4 4 6 6 6 20 20 20 4 4 4 5 5 5 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 25 25 25 26 26 26 2 2 2 12 12 12 27 27 27 2 2 2 9 9 9 27 27 27 4 4 4 28 28 28 29 29 29 1 1 7 7 31 31 8 8 8 32 32 32 33 33 33 9 9 16 16 9 9 15 15 13 13 44 44 13 13 45 45 15 15 46 46 16 16 47 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 13 31 3 23 24 3 23 24 9 12 27 9 12 27 8 21 22 8 21 22 8 21 22 2 23 24 2 23 24 2 23 24 11 25 26 11 25 26 11 25 26 10 28 29 10 28 29 10 28 29 34 35 36 34 35 36 34 35 36 1 13 31 1 13 31 1 13 31 37 38 39 37 38 39 37 38 39 14 32 33 14 32 33 14 32 33 15 16 15 16 15 16 40 41 42 40 41 42 40 41 42 17 44 17 44 18 45 18 45 19 46 19 46 19 47 19 47 18 48 18 48 17 48 17 28.6366 151.1625 -88.1866 -175.4051 61.3138 -55.2419 56.4209 -66.8601 176.5841 148.2211 -86.1895 34.5793 -83.4445 42.1449 162.9137 -56.2664 68.0129 -177.8637 176.6082 -59.1125 55.0109 59.6212 -176.0995 -61.9761 -63.6219 61.3134 177.2948 62.0483 -173.0163 -57.035 179.4382 -55.6264 60.3549 -176.033 -54.1371 61.0253 56.762 178.6579 -66.1796 -59.3175 62.5784 177.7409 -173.403 -51.7265 64.7903 62.1793 -176.1442 -59.6274 -52.2053 69.4712 -174.012 -67.8081 53.0955 172.8558 170.9505 -68.1459 51.6143 55.0685 175.9721 -64.2677 -39.569 -160.7375 79.0081 -165.6428 73.1887 -47.0657 73.7438 -47.4247 -167.6791 58.0549 -62.1086 178.0659 -179.8749 59.9617 -59.8639 -60.8643 178.9723 59.1468 -178.8702 58.9486 -56.686 59.3148 -62.8664 -178.501 -56.0927 -178.2739 66.0915 147.9012 -33.5549 -92.7663 85.7776 26.5814 -154.8747 -59.6846 -179.8644 59.944 62.2149 -57.9649 -178.1565 178.3368 58.1571 -62.0346 177.4989 -3.3046 -1.0617 178.1348 -177.6849 4.5036 0.8866 -176.925 0.4359 179.8124 -178.7605 0.616 -0.088 -179.5251 177.6635 -1.7736 0.3754 179.6102 -179.0002 0.2347 -0.5485 -179.7829 178.8885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:14,11,12,10,6,8,19,17,18,4,15,16,5,7,3,13,9,2,1/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,16.3/rA:48ONCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2;s4;s1s7;s8;s6;s7;s9;s10;s13;s13;s15;s16;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s2;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s1;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848006 0.000000 5.140459 2.510227 0.000000 5.673392 3.094866 1.548280 0.000000 4.177911 1.458820 1.543610 2.585805 0.000000 5.053576 3.074549 1.547582 2.514521 2.578137 0.000000 2.438605 1.455885 3.797937 4.428170 2.400246 4.404347 0.000000 6.394132 3.713970 2.616785 1.533363 3.132510 3.933445 4.746385 0.000000 1.430264 2.453332 4.962176 5.373655 3.763220 5.306291 1.545433 5.763163 0.000000 7.339992 4.906176 3.971767 2.560871 4.576418 5.067795 5.915083 1.528821 6.701438 0.000000 5.222660 3.664009 2.573741 3.903179 3.079711 1.522328 4.685233 5.177845 5.633372 6.449187 0.000000 3.804294 2.415494 4.248598 4.645713 2.828865 5.265990 1.529782 4.454454 2.558162 5.555617 5.680645 0.000000 2.363614 3.818918 6.301537 6.779016 4.957915 6.696966 2.561190 7.016187 1.513786 7.949755 6.850508 3.096615 0.000000 8.221739 5.821113 5.135796 3.901040 5.468200 6.400616 6.573477 2.519056 7.369156 1.521212 7.692460 5.872026 8.438416 0.000000 3.595006 4.632902 7.060698 7.345001 5.698906 7.663644 3.369715 7.314756 2.500003 8.100749 7.957860 3.296829 1.383833 8.356886 0.000000 2.698696 4.606238 6.992391 7.685504 5.643542 7.192331 3.370146 8.068578 2.500233 9.108220 7.068054 4.110525 1.383854 9.670710 2.415960 0.000000 4.704162 5.941138 8.348364 8.696360 6.929541 8.947316 4.597745 8.613938 3.781901 9.402864 9.125269 4.428802 2.396766 9.557733 1.394935 2.789790 0.000000 4.060541 5.920267 8.290563 8.985699 6.883950 8.547012 4.597927 9.262497 3.781977 10.283434 8.360571 5.063575 2.396667 10.725318 2.789613 1.394920 2.415856 0.000000 4.889901 6.487655 8.895758 9.435196 7.448060 9.338838 5.102153 9.504910 4.281284 10.415210 9.303534 5.196084 2.767498 10.674595 2.415966 2.416093 1.394785 1.394843 0.000000 6.084763 3.417794 1.099174 2.146157 2.139341 2.148677 4.538369 2.848002 5.845671 4.234188 2.793774 4.792541 7.092323 5.266677 7.814703 7.732408 9.048311 8.977205 9.572432 0.000000 5.073808 2.853321 2.179049 1.097316 2.894607 2.735332 4.206047 2.153707 4.861481 2.790873 4.188495 4.589964 6.323569 4.171124 6.893740 7.274013 8.278487 8.597652 9.040512 3.058999 0.000000 6.548839 4.088251 2.158850 1.098361 3.510417 2.683683 5.468985 2.141098 6.378527 2.740551 4.099317 5.737115 7.814389 4.174463 8.415941 8.680488 9.774806 10.003388 10.495998 2.447070 1.750303 0.000000 4.852785 2.132192 2.115736 2.773259 1.092234 3.475500 2.696953 2.741280 4.141157 4.207043 4.029331 2.485718 5.181805 4.837470 5.686848 5.990543 6.871654 7.124869 7.512041 2.376152 3.241878 3.740159 0.000000 4.323536 2.101893 2.164793 3.515840 1.096389 2.821077 2.630961 4.106869 4.045356 5.594547 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2.182256 9.981092 10.116177 11.320941 11.439280 11.995054 4.343280 3.189958 2.518099 4.939179 6.121500 4.914687 5.404563 7.427238 2.523006 3.088082 5.004201 7.715715 0.000000 7.012177 4.848503 4.287630 2.790809 4.819570 5.233439 5.930639 2.179661 6.787884 1.109517 6.703264 5.768537 8.200091 2.181989 8.725965 9.190514 10.088596 10.492106 10.901862 4.777592 2.599717 3.025951 4.637572 5.908101 5.254092 5.143256 6.688989 3.094050 2.539409 4.003440 6.436123 1.773857 0.000000 3.450577 3.243741 2.955282 4.376303 2.874274 2.206803 3.989853 5.526905 4.378040 6.894497 1.105216 5.408586 5.260036 8.097066 6.632491 5.046125 7.612119 6.274832 7.462127 3.313727 4.551802 4.809089 3.882750 2.253462 3.105598 2.508698 3.644154 5.670860 5.569165 4.059217 5.186821 7.133881 7.028529 0.000000 5.161379 4.314215 2.837452 4.259739 3.380112 2.202496 5.289439 5.346096 5.974451 6.686676 1.107069 6.512212 6.921117 7.866299 8.252018 6.727101 9.240170 7.905289 9.090022 2.611271 4.798947 4.382056 4.158775 2.856921 2.586597 3.106804 4.921042 5.198291 5.665588 4.983404 6.715345 6.704846 7.050067 1.790602 0.000000 4.621255 4.546429 3.556080 4.736827 4.152148 2.194557 5.544544 6.114141 5.772079 7.293415 1.105314 6.949008 6.754115 8.649521 8.133563 6.544029 9.149566 7.766910 8.992417 3.801097 4.916555 4.769700 5.165064 3.782459 2.471429 2.553030 5.357793 6.245394 6.444157 5.124501 6.422341 7.274803 7.413107 1.778331 1.786379 0.000000 4.621098 2.811144 4.478261 4.733218 3.123048 5.594015 2.193498 4.357346 3.564104 5.429050 6.096518 1.105421 4.207785 5.705702 4.515920 5.076745 5.558395 6.023116 6.234549 4.967221 4.698848 5.836092 2.572105 3.571998 6.514616 5.538012 2.534623 4.726145 3.332252 2.927390 3.766298 6.401927 5.466517 5.551131 6.384384 7.085568 0.000000 4.082256 2.842164 4.994217 4.957034 3.844237 5.840873 2.194789 4.800681 2.864720 5.573488 6.530111 1.107899 3.671514 5.995762 3.749950 4.901291 4.998648 5.911231 5.956131 5.776343 4.513077 6.036246 3.682885 4.461691 6.736430 5.445788 3.104904 5.506496 3.827402 2.550987 2.538054 6.570323 5.247872 5.981723 7.080435 7.370334 1.792502 0.000000 4.230969 3.494523 5.723091 6.094677 4.278055 6.528929 2.193508 5.958892 2.864304 6.964350 6.837155 1.104055 2.943431 7.299283 2.876898 3.946354 3.828763 4.686010 4.639530 6.346281 5.840494 7.198759 4.063493 4.488535 7.546960 6.262145 2.524105 6.432472 4.960068 3.710386 3.037044 7.944037 6.813855 6.075115 7.275250 7.701738 1.787256 1.787860 0.000000 8.929228 6.367503 5.343417 4.287110 5.725922 6.701186 7.241096 2.843120 8.530688 2.198139 7.895982 6.791915 9.746985 1.106444 10.232289 10.594597 11.445414 11.770548 12.165421 5.207615 4.831940 4.463734 5.025196 6.624308 6.707889 7.064725 7.675853 2.628025 3.135982 5.845679 8.425992 2.549416 3.108543 8.242290 7.815558 8.791084 6.012834 6.591644 7.710066 0.000000 9.252438 6.867383 6.129371 4.773703 6.564591 7.315849 7.757932 3.540080 8.834692 2.203829 8.687986 7.245783 10.120326 1.105441 10.493985 11.125123 11.769952 12.335944 12.635482 6.257940 4.959591 4.876097 6.019507 7.587814 7.264372 7.445831 8.401064 3.826318 3.801169 6.121827 8.509232 2.529306 2.530013 9.040035 8.799344 9.489319 6.658369 6.775913 8.175689 1.786883 0.000000 8.133698 5.684796 5.389733 4.277146 5.431530 6.748697 6.353586 2.845531 7.532484 2.198495 7.993747 5.665015 8.701613 1.106535 9.004941 9.710037 10.220993 10.847580 11.083138 5.578716 4.462202 4.770981 4.729093 6.428046 6.962590 6.866182 6.960853 3.185219 2.595422 5.010857 7.265181 3.108823 2.548145 8.151930 8.116840 8.907508 5.000014 5.266171 6.532948 1.785731 1.786925 0.000000 1.016860 1.868683 3.582397 4.326366 2.934837 3.265237 2.269745 5.332408 1.938685 6.458549 3.458904 3.708245 3.211443 7.610027 4.447008 3.639804 5.663211 5.050341 5.915724 4.529642 3.867418 5.088139 3.876039 3.009795 4.268069 2.595925 2.653411 5.943512 5.019719 2.423975 2.495256 6.987474 6.195276 2.795740 4.379731 3.932095 4.331834 3.955345 4.351360 8.087629 8.452336 7.410284 0.000000 4.055243 4.804258 7.327861 7.632730 6.063620 7.680869 3.557167 7.834082 2.764034 8.660208 7.936500 3.284527 2.180034 9.186510 1.097849 3.437777 2.177139 3.917152 3.441647 8.179228 7.042470 8.657922 6.235778 6.234512 8.691530 7.066923 4.074507 8.529900 6.945046 4.893725 2.448347 9.591269 8.210029 7.084403 8.645191 8.532494 4.323476 3.215731 2.715664 9.805547 9.916111 8.450948 4.677079 0.000000 2.490241 4.237042 6.051998 7.136618 4.942647 5.816226 3.417861 7.895486 2.726328 9.193798 5.225151 4.605451 2.164251 10.118271 3.425908 1.094785 3.919243 2.188682 3.450883 6.676272 6.883098 7.964917 5.599058 4.379228 6.873652 5.467876 2.940891 8.281561 7.364392 5.059796 3.735031 9.825778 9.050265 4.143731 5.836507 5.584476 5.311649 5.283831 4.506915 10.458956 11.059697 9.730514 3.179721 4.330991 0.000000 5.818477 6.901624 9.373440 9.886984 7.983708 9.679396 5.487806 10.058185 4.732904 10.986648 9.640770 5.232171 3.450107 11.416689 2.178253 3.921248 1.096114 3.439792 2.180181 10.111864 9.397007 10.928381 8.105222 7.896847 10.746474 9.147410 5.588049 10.629601 9.126728 7.190494 4.765323 11.935637 10.618630 8.651114 10.259750 10.190640 6.100781 5.445502 4.316268 11.941695 12.188176 10.617597 6.605593 2.503349 5.015106 0.000000 4.870160 6.529708 8.422333 9.521062 7.176429 8.286919 5.406805 10.117409 4.722175 11.425522 7.571750 6.156497 3.446916 12.191874 3.915721 2.176265 3.438344 1.096308 2.179489 8.946325 9.292156 10.400137 7.632268 6.535359 9.347358 7.988346 4.827288 10.440550 9.460712 7.317374 5.552106 12.138523 11.296246 6.470364 8.038956 7.893802 6.843478 6.884458 5.624700 12.494908 13.149555 11.674414 5.656354 5.013286 2.523410 4.346639 0.000000 6.132383 7.585019 9.830042 10.683104 8.439250 9.934495 6.204470 11.037694 5.461421 12.193448 9.500173 6.404117 3.940793 12.753690 3.443708 3.446095 2.181721 2.183666 1.096043 10.438310 10.337758 11.671954 8.687967 8.023361 11.026829 9.528194 5.885807 11.457193 10.202002 8.163564 5.936364 13.052124 11.961240 8.413968 10.016481 9.937526 7.166902 6.948654 5.551262 13.144165 13.640285 12.055740 6.987213 4.347515 4.359682 2.514332 2.513471 0.000000 0.6070586 0.1472904 0.1252650 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= 235 235 236 236 237 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 14878 NPrTT= 73639 LenC2= 12793 LenP2D= 39646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.05D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -793.583559610489 -793.737820682124 -0.154261071636 -794.052966801653 -0.315146119528 -794.057513483930 -0.004546682277 -794.063329220299 -0.005815736369 -794.063599516787 -0.000270296488 -794.063626197732 -0.000026680945 -794.063725281563 -0.000099083831 -794.063725685896 -0.000000404333 -794.063725805414 -0.000000119518 -794.063725924167 -0.000000118754 -794.063725930260 -0.000000006093 -794.063725930940 -0.000000000680 -794.063725930996 -0.000000000055 -794.063725931020 -0.000000000024 -794.063725931 15 7.909959238187e+02 -4.758956817655e+03 1.717353551021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604260. IVT= 206134 IEndB= 206134 NGot= 939524096 MDV= 462638837 LenX= 462638837 LenY= 462576892 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.14126103e-01 -6.69524568e-01 4.55782589e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013756101 0.019033713 -0.008216366 0.005710845 0.021394956 -0.008814341 0.000010366 0.004461244 -0.012159000 -0.000018600 -0.001511934 0.003744063 0.023792736 0.009065641 -0.001625486 0.000642513 -0.002381268 0.003286066 -0.006094293 -0.019129825 0.003034872 -0.002153852 0.005797960 -0.002460285 -0.005169005 -0.001906445 0.003119918 -0.001922557 0.001870028 0.002907255 -0.002109074 0.003589838 -0.001050014 -0.019862771 -0.009260993 0.013692468 0.033708467 0.005997568 -0.009775086 0.003208219 -0.004679356 -0.002060803 -0.006344866 -0.015844747 0.000335548 -0.011847525 0.016996937 0.007865647 -0.003591279 -0.012827544 0.001590529 -0.007244046 0.007226062 0.002972193 -0.013194430 -0.003013957 0.003980430 0.003087885 0.000628838 0.007930186 -0.004102360 0.000272102 -0.008103903 0.005877550 0.003786937 -0.002385087 -0.000198896 -0.010016388 0.007952427 -0.004389083 0.005025228 0.001609685 0.007951159 -0.000860154 -0.002387515 -0.004078262 -0.002934548 -0.005157725 -0.002116009 0.005335436 0.001209012 0.003024643 -0.000337073 0.007763830 -0.007515728 -0.004275765 0.003405737 0.003602621 -0.007855526 -0.007656865 0.006061411 -0.014847853 0.000397184 0.007009591 0.003473235 -0.002494719 -0.002648479 0.001311647 -0.007927181 -0.006664609 -0.000293066 0.001807810 0.002838245 0.001438842 0.007441665 0.000434053 0.007188684 -0.002056540 0.006236387 0.002383549 0.002175260 0.003959433 -0.004163202 -0.004775503 -0.008113935 -0.003710347 -0.000178658 0.002676246 -0.000886153 0.006780757 0.003342811 -0.006920766 -0.002486447 -0.006440122 -0.003145354 0.001626988 0.018171706 0.008573632 -0.001267959 0.005291902 -0.003646560 -0.002533280 0.006252751 0.002791604 -0.004630454 -0.002338428 -0.006456675 0.000528248 -0.004391057 0.004913060 0.001257542 -0.006586176 -0.001651245 0.001787898 0.033708467 0.007578014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.089031249844 -794.089053831624 -0.000022581779 -794.089053571756 0.000000259868 -794.089054009164 -0.000000437409 -794.089054035677 -0.000000026513 -794.089054041529 -0.000000005852 -794.089054041598 -0.000000000069 -794.089054041645 -0.000000000047 -794.089054042 8 7.897552764247e+02 -4.726013163778e+03 1.701611946434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604260. IVT= 206134 IEndB= 206134 NGot= 939524096 MDV= 462638837 LenX= 462638837 LenY= 462576892 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= 30876 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 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 -18.725170 -13.999327 -9.940389 -9.935322 -9.923445 -9.904342 -9.903630 -9.899284 -9.897888 -9.897763 -9.897230 -9.894766 -9.894336 -9.894093 -9.891897 -9.891355 -9.888508 -9.884385 -9.878944 -0.906368 -0.831078 -0.767326 -0.740631 -0.710773 -0.695741 -0.668185 -0.664539 -0.659717 -0.624741 -0.600179 -0.587555 -0.549286 -0.546449 -0.536635 -0.517503 -0.510877 -0.498825 -0.453321 -0.441388 -0.431929 -0.425878 -0.415289 -0.403152 -0.397190 -0.391994 -0.388567 -0.380340 -0.369628 -0.368255 -0.363840 -0.357897 -0.357087 -0.352879 -0.342408 -0.337202 -0.326237 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6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13235 0.85942 0.94174 0.93505 1.08706 1.05796 1.29212 0.30099 0.35491 0.51105 1.15935 0.83101 0.82369 0.79382 0.91851 1.11364 1.01107 0.14090 0.35970 0.25630 1.17436 0.81406 0.72270 0.57853 0.86096 0.86235 0.88088 0.02831 0.01846 0.06918 1.17431 0.81418 0.72148 0.64248 0.90060 0.87097 0.88054 0.19062 0.07762 0.14816 1.17434 0.81419 0.72831 0.66664 0.86174 0.92028 0.84368 0.09112 0.20043 0.13913 1.17430 0.81423 0.72295 0.62713 0.90718 0.85808 0.88628 0.15317 0.07809 0.15575 1.17442 0.81406 0.73426 0.55499 0.78367 0.89018 0.89681 0.00079 0.15601 0.10568 1.17431 0.81422 0.72378 0.61660 0.89362 0.87404 0.88496 0.15069 0.08540 0.15299 1.17442 0.81395 0.73558 0.63138 0.88752 0.78403 0.88107 0.07922 0.06569 0.15958 1.17431 0.81427 0.72370 0.61204 0.89510 0.86831 0.88588 0.15679 0.07447 0.14980 1.17425 0.81435 0.72328 0.69531 0.90994 0.88985 0.90399 0.21745 0.18437 0.21110 1.17424 0.81433 0.72379 0.69358 0.93068 0.86696 0.91608 0.25490 0.14087 0.21811 1.17441 0.81393 0.75805 0.39620 0.88703 0.90829 0.78839 -0.12348 -0.19612 0.12570 1.17426 0.81436 0.72474 0.68542 0.91455 0.88243 0.90270 0.22636 0.16654 0.20523 1.17438 0.81405 0.75092 0.54986 0.90134 0.91064 0.80247 0.09472 0.18848 0.24752 1.17439 0.81402 0.75265 0.55648 0.90700 0.92595 0.77784 0.09979 0.18464 0.19712 1.17442 0.81415 0.75494 0.51906 0.90165 0.91378 0.78846 0.06949 0.10346 0.19241 1.17442 0.81414 0.75504 0.52318 0.89976 0.91451 0.78854 0.02253 0.10484 0.22888 1.17442 0.81418 0.75482 0.53350 0.91518 0.89560 0.79136 0.15323 -0.00227 0.21380 0.51476 0.30338 0.51407 0.30080 0.51323 0.28854 0.51653 0.27501 0.51767 0.25036 0.51461 0.28985 0.51299 0.28001 0.51607 0.24503 0.51321 0.29394 0.51581 0.28682 0.50331 0.22833 0.51659 0.29453 0.51399 0.28865 0.51403 0.29173 0.51231 0.25820 0.51091 0.28270 0.51067 0.26986 0.51014 0.26525 0.50934 0.28897 0.50905 0.23393 0.51085 0.27815 0.51121 0.27060 0.51088 0.28057 0.46055 0.17735 0.51640 0.25619 0.51155 0.22023 0.51660 0.26098 0.51639 0.26221 0.51626 0.25869 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.472642 -0.407986 -0.009803 -0.420965 -0.439856 -0.377161 -0.110869 -0.370621 -0.212453 -0.354678 -0.723907 -0.733521 0.467602 -0.696589 -0.434390 -0.389870 -0.231821 -0.225843 -0.243809 0.181865 0.185130 0.198230 0.208461 0.231973 0.195534 0.207001 0.238898 0.192854 0.197369 0.268359 0.188879 0.197362 0.194242 0.229489 0.206394 0.219472 0.224612 0.201685 0.257018 0.211007 0.218191 0.208546 0.362106 0.227408 0.268222 0.222418 0.221401 0.225052 0.00000 1.16183604e+00 -8.42193968e-01 7.38576936e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9531 -2.1406 1.8773 4.1021 -113.7969 -117.2393 -123.3368 4.7172 -5.3833 6.6457 4.3274 0.8850 -5.2125 4.7172 -5.3833 6.6457 -79.7731 -3.3522 -7.4959 -31.6683 -7.5149 22.4183 -4.8551 -6.4761 -2.1114 -13.4915 -8821.3621 -2279.4446 -493.0753 412.5116 -105.6917 375.9171 61.4008 63.2512 55.3002 -1862.2933 -1675.1429 -463.6033 80.3080 -9.3907 122.5770 0 -794.089054 7.119E-9 2.093E-5 3.2173489,0.6579842,-3.8753332,3.5071283,-4.0023515,4.9409285 C01 [X(C17H29N1O1)] 1.161836 -0.842194 0.7385769 @ 0.000015147 0.000087941 -0.000014084 0.000010294 0.000015394 -0.000017312 -0.000002087 0.000008405 -0.000003290 -0.000009186 0.000008178 0.000004033 -0.000050327 -0.000019438 -0.000003029 0.000004442 -0.000002909 0.000017688 -0.000034019 -0.000008680 0.000053977 0.000016455 -0.000010283 0.000008861 -0.000026008 -0.000112143 -0.000005287 0.000010884 -0.000007795 0.000010402 0.000011610 -0.000024662 -0.000007597 0.000032784 0.000034671 -0.000017331 0.000036697 0.000047915 0.000023058 -0.000013671 0.000016238 0.000001483 -0.000023859 -0.000034755 0.000006153 0.000004229 0.000018319 -0.000016399 0.000009084 -0.000020298 -0.000013556 -0.000013658 -0.000027825 0.000001014 -0.000009162 0.000026686 0.000003562 -0.000013501 -0.000003964 -0.000008614 -0.000001792 -0.000002699 0.000006396 0.000000123 -0.000005669 -0.000003113 -0.000003310 0.000002254 -0.000000360 -0.000002878 -0.000008440 -0.000006113 0.000001934 0.000007118 -0.000013815 0.000002528 -0.000001435 -0.000010505 -0.000022009 0.000013193 -0.000022687 -0.000003700 -0.000000292 -0.000000497 -0.000010451 -0.000002531 -0.000003676 -0.000014575 -0.000014897 -0.000000299 0.000005406 0.000005759 0.000017802 -0.000001156 -0.000007702 0.000000359 -0.000004970 -0.000007871 0.000005644 0.000004611 0.000004259 -0.000004407 -0.000002352 0.000002784 -0.000002268 0.000005093 0.000002190 -0.000005674 0.000003278 -0.000021600 0.000013295 -0.000021406 -0.000008371 0.000000625 0.000016328 -0.000014308 0.000017348 -0.000003469 -0.000007717 0.000006776 -0.000002413 -0.000000627 0.000007986 0.000002375 -0.000002645 0.000004844 0.000093061 0.000065317 -0.000018580 -0.000003579 0.000010190 0.000003755 0.000014840 -0.000015033 -0.000006288 -0.000007629 0.000003591 0.000001713 -0.000001414 0.000009929 -0.000010861 0.000001377 0.000004254 -0.000001136 234.18799999999987 AuxInfo=1/0/N:14,11,12,10,6,8,19,17,18,4,15,16,5,7,3,13,9,2,1/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,16.3/rA:48ONCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2;s4;s1s7;s8;s6;s7;s9;s10;s13;s13;s15;s16;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s2;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s1;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000029311 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:14,11,12,10,6,8,19,17,18,4,15,16,5,7,3,13,9,2,1/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,16.3/rA:48ONCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2;s4;s1s7;s8;s6;s7;s9;s10;s13;s13;s15;s16;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s2;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s1;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5566.inp" -scrdir="/scratch/" chk=000029311-Freq.chk nprocshared=4 mem=7GB #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 000029311 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000263 0.000077 0.086689 0.025015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.254372e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.5568758681 248 572 248 73 73 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:14,11,12,10,6,8,19,17,18,4,15,16,5,7,3,13,9,2,1/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,16.3/rA:48ONCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2;s4;s1s7;s8;s6;s7;s9;s10;s13;s13;s15;s16;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s2;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s1;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.615898 0.000000 4.571130 2.526081 0.000000 5.305808 3.103306 1.555996 0.000000 3.771216 1.486040 1.550426 2.589873 0.000000 4.241216 3.083864 1.553998 2.549004 2.586070 0.000000 2.443113 1.494880 3.896765 4.516397 2.529375 4.439583 0.000000 6.233728 3.729137 2.623807 1.545979 3.124856 3.966969 4.871361 0.000000 1.458402 2.465355 4.901368 5.470159 3.776703 5.015697 1.578451 6.061890 0.000000 7.332734 4.959490 3.988596 2.575590 4.598676 5.115618 6.069593 1.546582 7.121909 0.000000 4.253143 3.695590 2.609605 3.958841 3.108728 1.544237 4.724699 5.224541 5.199739 6.511279 0.000000 3.821263 2.545576 4.719080 5.002481 3.348354 5.588416 1.540949 4.894601 2.603641 5.915298 6.056093 0.000000 2.444470 3.810688 6.199786 6.895302 4.932738 6.304773 2.575863 7.395361 1.521261 8.498953 6.226872 3.236050 0.000000 8.421078 5.949415 5.198578 3.956630 5.550832 6.485110 6.829859 2.576926 7.996978 1.543826 7.790613 6.353803 9.259934 0.000000 3.707953 4.793394 7.282456 7.804813 5.962671 7.531837 3.449798 8.115446 2.556274 9.092533 7.573878 3.508795 1.417015 9.691381 0.000000 2.841053 4.490620 6.596201 7.543821 5.353698 6.532213 3.376639 8.155003 2.547263 9.389972 6.111748 4.267864 1.417432 10.206097 2.441907 0.000000 4.856176 6.071699 8.506903 9.124296 7.129223 8.737908 4.667530 9.400962 3.856908 10.417586 8.620631 4.658983 2.459863 10.950857 1.413716 2.825193 0.000000 4.226924 5.833543 7.925394 8.900422 6.626645 7.889661 4.611924 9.434299 3.847673 10.677481 7.365897 5.254123 2.455910 11.408840 2.819494 1.412097 2.444537 0.000000 5.069049 6.515128 8.793184 9.616863 7.419791 8.898424 5.148793 10.001252 4.365419 11.148295 8.533393 5.421183 2.844753 11.752702 2.449403 2.452603 1.413960 1.415453 0.000000 5.486460 3.438896 1.112874 2.165584 2.136890 2.169625 4.659940 2.845142 5.795477 4.232179 2.832708 5.390372 6.988895 5.294379 8.080614 7.265867 9.236469 8.531134 9.439887 0.000000 4.794478 2.851480 2.196360 1.111599 2.906121 2.780798 4.249621 2.184120 4.955884 2.839431 4.254161 4.747989 6.448233 4.262502 7.297225 7.220903 8.667746 8.601698 9.251349 3.091831 0.000000 6.090250 4.101369 2.170019 1.109634 3.524221 2.716550 5.556540 2.171022 6.418208 2.746179 4.156430 6.107194 7.863111 4.206210 8.820067 8.452682 10.146026 9.826495 10.602615 2.479444 1.765178 0.000000 4.621074 2.166124 2.184557 2.840355 1.114547 3.534149 2.845937 2.779275 4.324129 4.270545 4.087117 3.150765 5.364928 4.951070 6.216453 5.868374 7.337166 7.043833 7.704634 2.423933 3.307543 3.822335 0.000000 3.722153 2.099625 2.179927 3.533390 1.105388 2.801172 2.723156 4.124097 3.870827 5.634571 2.723956 3.750448 4.792014 6.549703 5.938589 4.920577 6.969791 6.123701 7.052026 2.454313 3.898961 4.334627 1.778782 0.000000 5.235857 4.082806 2.169317 2.710433 3.522027 1.109143 5.494084 4.160732 6.051012 5.095414 2.176480 6.566302 7.375009 6.527784 8.587468 7.612222 9.814883 8.971170 9.989160 2.489873 3.032778 2.405812 4.336525 3.798726 0.000000 3.551295 2.801114 2.184044 2.785355 2.875889 1.107992 4.135761 4.256108 4.418824 5.260867 2.177052 5.333573 5.780202 6.679882 6.973897 6.122263 8.228111 7.516661 8.468374 3.086437 2.555716 3.059926 3.896175 3.218730 1.774747 0.000000 2.765836 2.095265 4.048931 4.973526 2.573523 4.557003 1.107635 5.336002 2.174183 6.679343 4.506033 2.178192 2.687462 7.406817 3.696606 3.034119 4.685729 4.181111 4.887877 4.616099 4.909496 5.973936 2.866576 2.316909 5.650317 4.451709 0.000000 6.858465 4.313385 2.816014 2.182378 3.357927 4.238991 5.391870 1.110245 6.712031 2.179729 5.309852 5.424104 7.961600 2.813866 8.727285 8.595994 9.946960 9.831344 10.452396 2.587069 3.099424 2.563959 2.844612 4.175443 4.367259 4.774474 5.658440 0.000000 5.819803 3.249992 2.930481 2.195086 2.845249 4.350619 4.141570 1.109761 5.413350 2.173293 5.486190 3.924482 6.661801 2.780954 7.265320 7.499676 8.522303 8.722440 9.183829 3.284594 2.526445 3.096985 2.278228 3.871626 4.785902 4.518833 4.655150 1.775201 0.000000 3.143576 1.031182 2.735002 2.748384 2.093742 3.388043 2.097684 3.271213 2.871314 4.275920 4.332039 2.663827 4.312507 5.285053 5.103883 5.203850 6.460812 6.538262 7.082195 3.730086 2.231549 3.765535 2.529781 2.975660 4.222374 2.964329 2.956713 4.070899 2.773473 0.000000 2.121801 2.845833 5.286196 5.549181 4.300086 5.445262 2.191758 6.070177 1.116009 6.924411 5.882084 2.729074 2.162316 7.769436 2.671416 3.422214 4.070851 4.595888 4.860233 6.267098 4.858861 6.487140 4.771750 4.632261 6.395130 4.715035 3.075612 6.858723 5.397321 2.848075 0.000000 7.916574 5.630035 4.231154 2.807077 5.148694 5.173511 6.868660 2.178176 7.875436 1.109058 6.588450 6.873238 9.296461 2.182256 9.981092 10.116177 11.320940 11.439279 11.995054 4.343279 3.189958 2.518099 4.939179 6.121499 4.914687 5.404563 7.427237 2.523006 3.088082 5.004201 7.715715 0.000000 7.012177 4.848503 4.287630 2.790809 4.819570 5.233440 5.930640 2.179661 6.787884 1.109517 6.703264 5.768538 8.200091 2.181989 8.725965 9.190514 10.088595 10.492107 10.901862 4.777592 2.599717 3.025951 4.637573 5.908101 5.254093 5.143257 6.688989 3.094050 2.539410 4.003440 6.436123 1.773856 0.000000 3.450577 3.243742 2.955282 4.376303 2.874274 2.206802 3.989853 5.526905 4.378040 6.894497 1.105216 5.408586 5.260037 8.097066 6.632491 5.046125 7.612119 6.274832 7.462127 3.313727 4.551802 4.809089 3.882751 2.253462 3.105597 2.508697 3.644154 5.670860 5.569165 4.059217 5.186821 7.133881 7.028529 0.000000 5.161379 4.314215 2.837452 4.259739 3.380113 2.202496 5.289438 5.346097 5.974450 6.686677 1.107069 6.512212 6.921117 7.866300 8.252017 6.727100 9.240169 7.905288 9.090022 2.611271 4.798948 4.382056 4.158775 2.856920 2.586597 3.106804 4.921042 5.198291 5.665588 4.983404 6.715345 6.704846 7.050067 1.790602 0.000000 4.621255 4.546429 3.556080 4.736827 4.152149 2.194557 5.544544 6.114141 5.772079 7.293416 1.105313 6.949008 6.754115 8.649521 8.133562 6.544029 9.149565 7.766910 8.992416 3.801097 4.916556 4.769700 5.165064 3.782458 2.471429 2.553030 5.357792 6.245394 6.444157 5.124500 6.422341 7.274802 7.413107 1.778330 1.786379 0.000000 4.621098 2.811143 4.478260 4.733217 3.123047 5.594014 2.193497 4.357345 3.564103 5.429050 6.096517 1.105421 4.207785 5.705702 4.515920 5.076745 5.558395 6.023116 6.234549 4.967221 4.698847 5.836092 2.572105 3.571998 6.514615 5.538012 2.534623 4.726145 3.332251 2.927389 3.766298 6.401927 5.466517 5.551131 6.384384 7.085567 0.000000 4.082257 2.842164 4.994217 4.957035 3.844236 5.840873 2.194790 4.800680 2.864720 5.573488 6.530111 1.107899 3.671515 5.995762 3.749950 4.901291 4.998648 5.911232 5.956131 5.776343 4.513077 6.036246 3.682884 4.461691 6.736430 5.445788 3.104905 5.506496 3.827402 2.550987 2.538054 6.570322 5.247872 5.981723 7.080435 7.370334 1.792502 0.000000 4.230969 3.494523 5.723091 6.094677 4.278055 6.528929 2.193507 5.958893 2.864303 6.964351 6.837155 1.104055 2.943431 7.299283 2.876898 3.946353 3.828763 4.686010 4.639529 6.346281 5.840494 7.198759 4.063493 4.488535 7.546960 6.262145 2.524105 6.432473 4.960069 3.710386 3.037044 7.944037 6.813856 6.075115 7.275250 7.701737 1.787256 1.787860 0.000000 8.929228 6.367503 5.343418 4.287110 5.725922 6.701187 7.241097 2.843120 8.530688 2.198139 7.895982 6.791915 9.746985 1.106445 10.232289 10.594596 11.445414 11.770548 12.165421 5.207615 4.831940 4.463735 5.025196 6.624308 6.707889 7.064726 7.675853 2.628025 3.135982 5.845679 8.425992 2.549416 3.108544 8.242290 7.815558 8.791084 6.012834 6.591644 7.710067 0.000000 9.252438 6.867382 6.129370 4.773703 6.564591 7.315849 7.757932 3.540080 8.834692 2.203828 8.687986 7.245783 10.120326 1.105441 10.493985 11.125122 11.769952 12.335943 12.635482 6.257940 4.959591 4.876097 6.019506 7.587814 7.264372 7.445831 8.401063 3.826317 3.801169 6.121827 8.509231 2.529306 2.530013 9.040034 8.799343 9.489318 6.658368 6.775912 8.175689 1.786883 0.000000 8.133698 5.684795 5.389733 4.277145 5.431529 6.748697 6.353586 2.845530 7.532484 2.198495 7.993746 5.665015 8.701613 1.106536 9.004941 9.710036 10.220993 10.847579 11.083137 5.578715 4.462202 4.770981 4.729092 6.428045 6.962590 6.866182 6.960852 3.185219 2.595421 5.010857 7.265180 3.108823 2.548145 8.151929 8.116840 8.907508 5.000013 5.266170 6.532948 1.785732 1.786925 0.000000 1.016860 1.868683 3.582396 4.326366 2.934837 3.265237 2.269745 5.332407 1.938685 6.458549 3.458904 3.708245 3.211444 7.610027 4.447008 3.639804 5.663211 5.050341 5.915724 4.529642 3.867417 5.088139 3.876039 3.009794 4.268069 2.595924 2.653411 5.943512 5.019719 2.423974 2.495256 6.987473 6.195275 2.795740 4.379731 3.932095 4.331834 3.955345 4.351360 8.087629 8.452335 7.410283 0.000000 4.055244 4.804259 7.327861 7.632730 6.063620 7.680869 3.557168 7.834082 2.764035 8.660208 7.936500 3.284527 2.180035 9.186510 1.097850 3.437777 2.177139 3.917152 3.441647 8.179229 7.042470 8.657922 6.235778 6.234513 8.691531 7.066923 4.074507 8.529901 6.945046 4.893726 2.448347 9.591270 8.210029 7.084404 8.645191 8.532494 4.323477 3.215731 2.715664 9.805548 9.916111 8.450947 4.677080 0.000000 2.490241 4.237042 6.051998 7.136618 4.942647 5.816226 3.417861 7.895486 2.726328 9.193798 5.225151 4.605451 2.164251 10.118271 3.425907 1.094785 3.919243 2.188682 3.450883 6.676272 6.883097 7.964917 5.599058 4.379228 6.873652 5.467875 2.940890 8.281561 7.364392 5.059795 3.735032 9.825778 9.050265 4.143731 5.836507 5.584476 5.311648 5.283831 4.506914 10.458956 11.059697 9.730514 3.179722 4.330992 0.000000 5.818478 6.901625 9.373440 9.886984 7.983707 9.679396 5.487806 10.058185 4.732905 10.986648 9.640770 5.232171 3.450107 11.416689 2.178253 3.921248 1.096114 3.439793 2.180181 10.111864 9.397006 10.928382 8.105222 7.896847 10.746474 9.147409 5.588049 10.629602 9.126728 7.190494 4.765323 11.935636 10.618631 8.651114 10.259750 10.190640 6.100781 5.445503 4.316268 11.941696 12.188175 10.617596 6.605594 2.503349 5.015106 0.000000 4.870160 6.529708 8.422332 9.521062 7.176429 8.286918 5.406804 10.117408 4.722175 11.425522 7.571749 6.156496 3.446916 12.191874 3.915720 2.176265 3.438344 1.096307 2.179489 8.946325 9.292156 10.400137 7.632268 6.535359 9.347358 7.988345 4.827288 10.440549 9.460712 7.317374 5.552106 12.138522 11.296246 6.470364 8.038956 7.893801 6.843478 6.884459 5.624699 12.494908 13.149554 11.674413 5.656354 5.013286 2.523410 4.346639 0.000000 6.132383 7.585020 9.830042 10.683105 8.439250 9.934495 6.204470 11.037694 5.461421 12.193448 9.500173 6.404117 3.940793 12.753690 3.443707 3.446096 2.181721 2.183666 1.096043 10.438311 10.337758 11.671955 8.687968 8.023361 11.026830 9.528194 5.885807 11.457194 10.202002 8.163564 5.936364 13.052124 11.961240 8.413969 10.016481 9.937526 7.166903 6.948655 5.551261 13.144165 13.640285 12.055739 6.987214 4.347515 4.359683 2.514331 2.513471 0.000000 C17H29NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:14,11,12,10,6,8,19,17,18,4,15,16,5,7,3,13,9,2,1/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,16.3/rA:48ONCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2;s4;s1s7;s8;s6;s7;s9;s10;s13;s13;s15;s16;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s2;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s1;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6070586 0.1472904 0.1252650 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= 14878 NPrTT= 73639 LenC2= 12793 LenP2D= 39646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.05D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -793.650851632691 -793.788547127492 -0.137695494801 -794.074849533816 -0.286302406324 -794.081273511526 -0.006423977710 -794.088611967488 -0.007338455962 -794.088899797779 -0.000287830291 -794.088928332885 -0.000028535106 -794.088932400671 -0.000004067786 -794.089054473396 -0.000122072725 -794.089054864075 -0.000000390679 -794.089054860505 0.000000003571 -794.089054973971 -0.000000113466 -794.089054979056 -0.000000005085 -794.089054979440 -0.000000000383 -794.089054979481 -0.000000000041 -794.089054979490 -0.000000000009 -794.089054979 16 7.897551471126e+02 -4.726013048469e+03 1.701611970509e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604680. IVT= 206554 IEndB= 206554 NGot= 939524096 MDV= 462638417 LenX= 462638417 LenY= 462576472 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484412053. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.72D+02 6.13D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 6.05D+01 1.52D+00. 144 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 2.15D-01 5.12D-02. 144 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.82D-05 5.68D-04. 60 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 7.49D-09 9.99D-06. 3 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 5.20D-13 5.08D-08. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 3.01D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 641 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.664 -2.707 196.774 -13.290 -8.275 140.988 354.819 -14.863 335.556 -32.742 -28.069 252.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4222.500S Wed May 3 08:04:16 2017 -18.72517 -13.99933 -9.94039 -9.93533 -9.92344 -9.90433 -9.90363 -9.89929 -9.89789 -9.89777 -9.89723 -9.89476 -9.89434 -9.89410 -9.89190 -9.89136 -9.88850 -9.88439 -9.87894 -0.90637 -0.83108 -0.76733 -0.74063 -0.71077 -0.69574 -0.66818 -0.66454 -0.65972 -0.62474 -0.60018 -0.58755 -0.54929 -0.54645 -0.53663 -0.51751 -0.51088 -0.49882 -0.45333 -0.44139 -0.43193 -0.42587 -0.41529 -0.40315 -0.39719 -0.39199 -0.38857 -0.38035 -0.36963 -0.36825 -0.36384 -0.35789 -0.35709 -0.35288 -0.34241 -0.33720 -0.32624 -0.32420 -0.31393 -0.31070 -0.30669 -0.29737 -0.29467 -0.29283 -0.28945 -0.28111 -0.27856 -0.27569 -0.26501 -0.25577 -0.21760 -0.21657 -0.19871 -0.18619 -0.03042 -0.02919 0.04114 0.07014 0.07900 0.08380 0.09183 0.09323 0.10109 0.10226 0.10678 0.11510 0.12170 0.12396 0.12634 0.13131 0.13522 0.13730 0.13870 0.14489 0.15019 0.15400 0.15942 0.16137 0.16339 0.16778 0.17074 0.17459 0.17497 0.17704 0.18060 0.18649 0.19114 0.19350 0.19813 0.20139 0.20725 0.21676 0.21904 0.22382 0.22671 0.23106 0.23943 0.24280 0.24831 0.25681 0.26090 0.26244 0.27176 0.27973 0.28146 0.28727 0.29189 0.29842 0.30204 0.31377 0.31894 0.32229 0.32491 0.33217 0.34413 0.34920 0.35586 0.35927 0.36277 0.36935 0.37509 0.37923 0.38696 0.39344 0.39625 0.40319 0.41231 0.41348 0.41878 0.42544 0.43211 0.43751 0.44420 0.45099 0.45880 0.47911 0.48620 0.48896 0.49703 0.50080 0.50467 0.52068 0.52452 0.54332 0.55668 0.57590 0.58118 0.58883 0.61721 0.62452 0.63955 0.64882 0.67727 0.68587 0.70459 0.71914 0.73404 0.75665 0.77152 0.80355 0.82200 0.84747 0.85825 0.87994 0.89406 0.91618 0.91828 0.92305 0.94050 0.95935 0.96744 0.96966 0.99322 0.99394 1.00536 1.02534 1.03524 1.04642 1.05914 1.06381 1.07088 1.07306 1.08139 1.08174 1.08542 1.09773 1.11049 1.12021 1.13278 1.13714 1.15445 1.17114 1.17848 1.18096 1.18494 1.20172 1.21598 1.23407 1.24354 1.27069 1.29627 1.33100 1.33692 1.35624 1.39997 1.40565 1.50850 1.52688 1.58458 1.79198 22.33060 22.47264 22.51848 22.55580 22.55790 22.56773 22.60127 22.61589 22.64031 22.64477 22.66090 22.66872 22.67572 22.68641 22.69133 22.69827 22.78902 31.51460 41.58704 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.472625 -0.407988 -0.009394 -0.421153 -0.439973 -0.377155 -0.110937 -0.370696 -0.212572 -0.354424 -0.724005 -0.733465 0.467422 -0.696795 -0.434323 -0.389703 -0.231813 -0.225839 -0.243817 0.181761 0.185130 0.198252 0.208406 0.232013 0.195529 0.207008 0.238922 0.192889 0.197356 0.268377 0.188936 0.197322 0.194206 0.229530 0.206404 0.219474 0.224603 0.201684 0.257022 0.211053 0.218210 0.208595 0.362143 0.227403 0.268166 0.222420 0.221384 0.225059 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 O N C C C C C C C C C C C C C C C C C -0.110481 -0.139611 0.172367 -0.037770 0.000445 0.025382 0.127984 0.019549 -0.023636 0.037104 -0.068598 -0.050157 0.467422 -0.058937 -0.206920 -0.121537 -0.009394 -0.004454 -0.018758 0.00000 -1.23296589e+00 -7.62888635e-01 -7.09121156e-01 2.42664498e+02 -2.70730915e+00 1.96773734e+02 -1.32903847e+01 -8.27514731e+00 1.40987874e+02 -8.1627 0.0005 0.0007 0.0008 5.2359 8.3689 12.3804 18.3289 29.0066 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5745 17.1061 28.6452 43.8071 50.6715 52.7508 68.5384 92.2739 103.4494 107.0601 148.2108 161.1255 202.7991 209.2976 226.4680 234.1110 241.7152 245.0475 269.2933 290.5280 313.0770 333.4932 348.3552 397.3813 405.5597 417.6981 443.4540 488.3035 518.0232 537.5527 567.3890 616.5746 627.4682 690.0541 707.1106 725.2447 759.1289 765.7482 784.6795 811.2622 821.9113 839.1204 857.6903 872.3371 890.3376 897.5032 908.9485 919.4682 926.2028 970.6130 978.8937 989.2451 996.0713 1004.5969 1010.2359 1025.4495 1032.3115 1040.5017 1051.3900 1070.5615 1080.3616 1084.6473 1089.2961 1097.9255 1115.6144 1142.7331 1158.7710 1167.6496 1169.6708 1179.8724 1202.2027 1208.7200 1221.3394 1238.3947 1253.0919 1264.3408 1272.8417 1286.2212 1288.3820 1290.9104 1301.2219 1315.5070 1330.1680 1331.9907 1346.5556 1348.1865 1355.5310 1370.2027 1385.4530 1387.0504 1388.2942 1391.3126 1407.2069 1432.6815 1439.8476 1461.4462 1465.3767 1467.4760 1470.6920 1475.2786 1477.8250 1480.2539 1482.6994 1483.7915 1485.0131 1489.4099 1502.1947 1593.7289 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