Gaussian 09 GINC-KIMIK2080 CBGUSER 000256145 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 335.7204999999998 0 1 AuxInfo=1/0/N:26,24,19,22,18,20,13,16,12,25,14,10,23,15,6,21,11,7,5,8,4,9,17,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45ClCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s3;s2;s5;s8;s4;s7;s10s11;s9;s8;s1s9;s12;s13s18;s11;s15;s16;s17;s20s22;s21s23;s21;s2;s6;s6;s10;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32007.inp" -scrdir="/scratch/" chk=000256145.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256145 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 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 25 26 26 26 17 3 4 9 27 5 8 7 12 6 10 7 28 29 13 11 16 15 17 14 30 14 20 18 31 19 32 33 21 34 22 35 23 19 36 37 24 38 25 26 24 39 25 40 41 42 43 44 45 1.7315 1.517 1.5159 1.5194 1.128 1.3803 1.4419 1.4039 1.404 1.5033 1.4312 1.5015 1.115 1.1133 1.4045 1.4196 1.4322 1.4025 1.4031 1.368 1.089 1.4315 1.4309 1.3953 1.0905 1.3952 1.088 1.0892 1.4028 1.0908 1.3727 1.091 1.3975 1.3994 1.0882 1.0883 1.3721 1.0888 1.4045 1.4936 1.424 1.0891 1.3946 1.0906 1.0883 1.0881 1.0999 1.1 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 2 2 5 2 2 7 3 3 6 5 5 5 7 7 28 4 4 6 3 3 11 2 2 15 5 5 14 8 8 14 4 4 18 7 7 19 10 10 11 9 9 21 8 8 22 1 1 9 12 12 19 13 13 18 11 11 24 15 15 25 16 16 24 17 17 25 20 20 22 21 21 23 21 21 21 43 43 44 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 9 27 9 27 27 5 8 8 7 12 12 6 10 10 7 28 29 28 29 29 6 13 13 11 16 16 15 17 17 14 30 30 14 20 20 18 31 31 19 32 32 11 33 33 21 34 34 22 35 35 9 23 23 19 36 36 18 37 37 24 38 38 25 26 26 24 39 39 25 40 40 22 41 41 23 42 42 43 44 45 44 45 45 113.7234 110.6575 106.3745 108.6506 106.8781 110.4674 120.9828 119.1915 119.8254 121.4115 119.066 119.5224 122.3622 120.4834 117.1511 114.077 108.9728 109.6274 108.9222 109.5816 105.2844 120.944 119.7809 119.2739 119.1614 122.7422 118.0964 119.9394 122.4425 117.6122 120.6275 118.7635 120.609 119.5545 119.8346 120.6108 120.4462 119.9037 119.6493 120.314 119.9547 119.7314 120.3474 120.9536 118.6989 121.3521 119.059 119.5886 121.0616 119.088 119.8502 120.968 117.034 121.9981 119.9758 119.9566 120.0676 119.9603 120.0147 120.0249 120.5378 118.5963 120.8659 119.6342 119.7195 120.6462 120.5149 120.6846 118.8005 119.4648 120.2132 120.322 119.9547 121.0953 118.95 119.9379 120.2859 119.7761 111.1561 111.3056 112.8769 107.199 107.0293 106.9705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 4 4 9 9 27 27 3 3 9 9 27 27 3 3 4 4 27 27 2 2 8 8 2 2 5 5 2 2 12 12 2 2 7 7 3 3 3 10 10 10 3 3 6 6 5 5 28 28 29 29 4 4 6 6 3 3 16 16 3 3 11 11 2 2 17 17 2 2 15 15 5 5 30 30 8 8 20 20 8 8 14 14 4 4 31 31 7 7 32 32 9 9 34 34 8 8 35 35 1 1 9 9 12 12 36 36 11 11 38 38 15 15 26 26 15 15 15 25 25 25 16 16 39 39 17 17 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 8 8 8 8 7 7 7 7 12 12 12 12 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 13 13 13 13 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 14 14 14 14 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 26 26 24 24 24 24 25 25 25 25 5 8 5 8 5 8 7 12 7 12 7 12 15 17 15 17 15 17 6 10 6 10 11 16 11 16 6 13 6 13 18 31 18 31 7 28 29 7 28 29 14 30 14 30 4 13 4 13 4 13 19 32 19 32 14 20 14 20 22 35 22 35 21 34 21 34 1 23 1 23 11 33 11 33 10 33 10 33 24 38 24 38 19 36 19 36 18 37 18 37 25 26 25 26 24 39 24 39 25 40 25 40 13 37 13 37 22 41 22 41 23 42 23 42 43 44 45 43 44 45 20 41 20 41 21 42 21 42 -19.4957 160.331 103.1199 -77.0534 -136.8614 42.9653 19.7405 -160.3139 -103.972 75.9736 136.8139 -43.2405 -47.3222 133.579 78.2022 -100.8967 -164.8583 16.0429 -0.7085 179.9707 179.4658 0.1451 179.9872 0.0313 -0.184 179.8601 0.1957 179.7853 -179.7497 -0.1601 -179.7099 -0.0232 0.2368 179.9234 20.821 -101.1313 144.1253 -159.8369 78.2109 -36.5326 -0.0105 -179.9163 -179.3657 0.7285 -20.343 160.0653 101.6372 -77.9545 -143.6721 36.7362 -0.0248 179.9267 179.5717 -0.4768 0.0907 -179.9189 -179.9514 0.039 179.8923 0.028 -0.064 -179.9283 -179.4563 0.724 -0.3146 179.8657 -0.5802 179.3836 -179.6989 0.2649 -0.0845 -179.9815 179.8196 -0.0774 0.0424 179.9416 -179.948 -0.0487 0.0114 -179.9644 -179.9983 0.0259 -0.1274 179.8717 -179.8148 0.1843 0.1354 -179.9512 -179.8162 0.0972 0.1769 -179.9281 179.9958 -0.1093 0.0382 -179.9214 179.9015 -0.0581 179.89 -0.0882 -0.0752 179.9467 -0.0595 -179.9729 179.9414 0.028 -0.0386 179.9822 179.9366 -0.0426 0.0228 179.9961 -179.8712 0.1021 -62.8746 56.5478 176.8522 117.0192 -123.5583 -3.254 0.0141 179.9937 179.9744 -0.0459 -0.0728 179.9538 179.9054 -0.0681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 270 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 17496 LenP2D= 55044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.70D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00499 0.00807 0.00919 0.00942 0.01249 0.01432 0.01465 0.01548 0.01562 0.01619 0.01642 0.01696 0.01720 0.01745 0.01935 0.01942 0.02010 0.02030 0.02048 0.02061 0.02064 0.02071 0.02082 0.02091 0.02093 0.02104 0.02114 0.02119 0.02121 0.02133 0.02140 0.02157 0.02165 0.02214 0.02273 0.03154 0.04020 0.05444 0.06488 0.06738 0.07090 0.07188 0.07248 0.10328 0.11141 0.13854 0.15634 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16017 0.16044 0.16075 0.16391 0.17069 0.20698 0.21979 0.22008 0.22319 0.22546 0.22692 0.22721 0.23095 0.23463 0.24262 0.24414 0.24710 0.24842 0.25006 0.25209 0.25942 0.26458 0.29123 0.30237 0.30605 0.31017 0.31496 0.31642 0.32056 0.32114 0.32257 0.33235 0.33674 0.33684 0.33924 0.34707 0.34811 0.34860 0.34900 0.34912 0.34930 0.34942 0.34966 0.35006 0.35013 0.35027 0.35041 0.35048 0.36916 0.38767 0.38874 0.39459 0.40069 0.40473 0.40822 0.41512 0.41678 0.42192 0.42814 0.44173 0.44937 0.45319 0.45399 0.45782 0.46152 0.46625 0.46780 0.48476 0.48749 0.50065 0.50165 RFO step: Lambda=-1.52592912D-07. 1 2 3 0.00177335 0.00000163 0.00000000 0.00000110 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.48662 2.89538 2.90451 2.92090 2.08862 2.65297 2.73988 2.67782 2.68084 2.87426 2.71112 2.86853 2.10283 2.09228 2.67872 2.74041 2.71479 2.68067 2.67337 2.62688 2.07281 2.70870 2.70824 2.66441 2.07079 2.66434 2.07372 2.07200 2.67411 2.07147 2.64162 2.06657 2.65775 2.67430 2.07036 2.07058 2.63785 2.07264 2.67783 2.87033 2.70030 2.07039 2.66728 2.06686 2.07019 2.07096 2.09071 2.08965 2.08487 1.97739 1.94669 1.89351 1.91567 1.86007 1.86487 2.10706 2.08772 2.08832 2.11919 2.08205 2.08185 2.12796 2.09698 2.05819 1.99432 1.90292 1.90716 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0.00008 0.00014 0.00007 -0.00019 0.00002 -0.00013 0.00008 0.00005 -0.00010 -0.00001 -0.00016 -0.00006 -0.00010 -0.00005 -0.00009 0.00002 0.00009 -0.00013 -0.00007 0.00029 0.00021 0.00010 0.00002 0.00009 0.00023 -0.00012 0.00003 0.00006 -0.00003 0.00013 0.00004 -0.00009 0.00016 -0.00006 0.00020 -0.00247 -0.00238 -0.00240 -0.00250 -0.00241 -0.00243 -0.00015 -0.00006 -0.00022 -0.00013 0.00008 -0.00018 0.00016 -0.00010 3.48692 2.89563 2.90454 2.92052 2.08853 2.65290 2.73997 2.67799 2.68075 2.87424 2.71122 2.86858 2.10288 2.09223 2.67867 2.74017 2.71502 2.68082 2.67335 2.62689 2.07280 2.70878 2.70839 2.66453 2.07080 2.66449 2.07370 2.07203 2.67413 2.07141 2.64149 2.06658 2.65776 2.67425 2.07039 2.07061 2.63775 2.07265 2.67781 2.87033 2.70050 2.07039 2.66740 2.06682 2.07022 2.07094 2.09078 2.08968 2.08495 1.97732 1.94696 1.89307 1.91610 1.85988 1.86484 2.10702 2.08768 2.08841 2.11897 2.08224 2.08190 2.12759 2.09700 2.05854 1.99411 1.90283 1.90757 1.90621 1.91320 1.83297 2.10458 2.08472 2.09388 2.08471 2.14386 2.05461 2.09775 2.15631 2.02869 2.11700 2.06995 2.09623 2.08032 2.09142 2.11145 2.11186 2.08021 2.09112 2.11316 2.07969 2.09033 2.09893 2.10631 2.07793 2.14668 2.05876 2.07762 2.11654 2.09598 2.07066 2.10560 2.03365 2.14388 2.08933 2.09469 2.09915 2.08532 2.09772 2.10010 2.11040 2.07030 2.10249 2.06439 2.10504 2.11376 2.10592 2.08929 2.08798 2.07811 2.09667 2.10840 2.08747 2.10309 2.09263 2.10460 2.09490 2.08367 1.94146 1.94293 1.94612 1.86957 1.87898 1.88134 -0.38574 2.76954 1.78701 -1.34089 -2.44692 0.70836 0.39932 -2.75608 -1.79008 1.33771 2.47968 -0.67572 -0.83938 2.33509 1.36730 -1.74142 -2.90561 0.26886 -0.00116 -3.13125 3.12673 -0.00336 3.12950 -0.00951 0.00145 -3.13756 -0.02292 3.12279 3.13247 -0.00500 -3.11683 0.02106 0.01126 -3.13404 0.38469 -1.75326 2.53536 -2.76816 1.37707 -0.61749 0.00434 -3.13371 -3.12620 0.01893 -0.36859 2.76886 1.76752 -1.37822 -2.51622 0.62123 -0.00590 3.13001 3.13979 -0.00748 -0.00039 3.13821 3.13874 -0.00584 -3.13849 0.00365 0.00565 -3.13539 -3.10249 0.05649 0.00856 -3.11564 -0.04917 3.10539 3.12410 -0.00452 -0.00327 -3.13896 3.13473 -0.00096 0.00130 3.13709 -3.13726 -0.00147 0.00312 -3.13749 -3.14152 0.00105 -0.00657 3.14071 3.13876 0.00285 0.01063 -3.14116 -3.12525 0.00615 -0.00526 3.13595 3.11876 -0.02321 -0.00263 3.13996 3.13842 -0.00218 -3.13176 0.00673 -0.00264 3.13585 -0.00436 -3.13575 3.13152 0.00014 0.00005 -3.14156 3.14064 -0.00097 -0.00240 -3.13834 3.13958 0.00364 -1.10720 0.97648 3.07823 2.03399 -2.16551 -0.06376 -0.00033 3.14128 3.14027 -0.00131 0.00621 -3.14101 -3.13226 0.00371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000013 0.007819 0.001773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.831704e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 25 26 26 26 17 3 4 9 27 5 8 7 12 6 10 7 28 29 13 11 16 15 17 14 30 14 20 18 31 19 32 33 21 34 22 35 23 19 36 37 24 38 25 26 24 39 25 40 41 42 43 44 45 1.845 1.5322 1.537 1.5457 1.1053 1.4039 1.4499 1.417 1.4186 1.521 1.4347 1.518 1.1128 1.1072 1.4175 1.4502 1.4366 1.4186 1.4147 1.3901 1.0969 1.4334 1.4331 1.4099 1.0958 1.4099 1.0974 1.0965 1.4151 1.0962 1.3979 1.0936 1.4064 1.4152 1.0956 1.0957 1.3959 1.0968 1.417 1.5189 1.4289 1.0956 1.4115 1.0937 1.0955 1.0959 1.1064 1.1058 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 9 2 2 5 2 2 7 3 3 6 5 5 5 7 7 28 4 4 6 3 3 11 2 2 15 5 5 14 8 8 14 4 4 18 7 7 19 10 10 11 9 9 21 8 8 22 1 1 9 12 12 19 13 13 18 11 11 24 15 15 25 16 16 24 17 17 25 20 20 22 21 21 23 21 21 21 43 43 44 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 9 27 9 27 27 5 8 8 7 12 12 6 10 10 7 28 29 28 29 29 6 13 13 11 16 16 15 17 17 14 30 30 14 20 20 18 31 31 19 32 32 11 33 33 21 34 34 22 35 35 9 23 23 19 36 36 18 37 37 24 38 38 25 26 26 24 39 39 25 40 40 22 41 41 23 42 42 43 44 45 44 45 45 113.2963 111.5369 108.4899 109.7601 106.5741 106.8494 120.7257 119.6174 119.6519 121.4209 119.2928 119.2811 121.9231 120.1482 117.9257 114.266 109.0293 109.272 109.2313 109.6029 105.0302 120.5967 119.4429 119.96 119.4509 122.8335 117.7154 120.1741 123.5521 116.2479 121.3028 118.5971 120.0997 119.1889 119.8286 120.9823 121.0058 119.1842 119.8097 121.0818 119.1477 119.7696 120.2568 120.6776 119.0647 123.0021 117.9405 119.0501 121.2736 120.1009 118.6256 120.6504 116.5326 122.8133 119.7076 120.0167 120.275 119.4764 120.1907 120.3304 120.9209 118.6198 120.4593 118.2651 120.6246 121.1104 120.6621 119.6942 119.6437 119.0782 120.1239 120.7977 119.5986 120.4924 119.909 120.5915 120.0353 119.3725 111.2323 111.3143 111.4937 107.1214 107.6695 107.8037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 4 4 9 9 27 27 3 3 9 9 27 27 3 3 4 4 27 27 2 2 8 8 2 2 5 5 2 2 12 12 2 2 7 7 3 3 3 10 10 10 3 3 6 6 5 5 28 28 29 29 4 4 6 6 3 3 16 16 3 3 11 11 2 2 17 17 2 2 15 15 5 5 30 30 8 8 20 20 8 8 14 14 4 4 31 31 7 7 32 32 9 9 34 34 8 8 35 35 1 1 9 9 12 12 36 36 11 11 38 38 15 15 26 26 15 15 15 25 25 25 16 16 39 39 17 17 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 8 8 8 8 7 7 7 7 12 12 12 12 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 13 13 13 13 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 14 14 14 14 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 26 26 24 24 24 24 25 25 25 5 8 5 8 5 8 7 12 7 12 7 12 15 17 15 17 15 17 6 10 6 10 11 16 11 16 6 13 6 13 18 31 18 31 7 28 29 7 28 29 14 30 14 30 4 13 4 13 4 13 19 32 19 32 14 20 14 20 22 35 22 35 21 34 21 34 1 23 1 23 11 33 11 33 10 33 10 33 24 38 24 38 19 36 19 36 18 37 18 37 25 26 25 26 24 39 24 39 25 40 25 40 13 37 13 37 22 41 22 41 23 42 23 42 43 44 45 43 44 45 20 41 20 41 21 42 21 -22.0792 158.7343 102.3686 -76.8178 -140.209 40.6046 22.8449 -157.9903 -102.5618 76.6029 142.081 -38.7542 -48.1396 133.7786 78.2695 -99.8123 -166.5484 15.3697 0.0154 -179.3444 179.2016 -0.1582 179.2556 -0.616 0.0604 -179.8113 -1.3666 178.8795 179.4685 -0.2854 -178.5467 1.2442 0.6362 -179.5729 21.8763 -100.6491 145.0708 -158.7503 78.7243 -35.5557 0.2293 -179.5608 -179.1557 1.0542 -20.9691 158.7835 101.4461 -78.8012 -143.9846 35.7681 -0.3331 179.3381 179.9114 -0.4174 -0.0263 179.8029 179.8518 -0.319 -179.8135 0.2092 0.3128 -179.6646 -177.7401 3.2565 0.4776 -178.5258 -2.8256 177.9059 179.0233 -0.2452 -0.1949 -179.8577 179.592 -0.0708 0.0935 179.7617 -179.7337 -0.0654 0.1699 -179.7698 -180.004 0.0562 -0.3653 179.9487 179.845 0.159 0.6061 -179.9696 -179.0631 0.3611 -0.2978 179.6821 178.6951 -1.325 -0.1518 179.9013 179.8259 -0.121 -179.4535 0.3733 -0.1569 179.6699 -0.2552 -179.6786 179.43 0.0066 -0.0006 -179.9966 179.9381 -0.058 -0.1324 -179.8228 179.8878 0.1974 -63.2968 56.0842 176.5071 116.6826 -123.9364 -3.5136 -0.0105 179.9856 179.9364 -0.0675 0.3515 -179.9562 -179.4741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 335.7204999999998 AuxInfo=1/0/N:26,24,19,22,18,20,13,16,12,25,14,10,23,15,6,21,11,7,5,8,4,9,17,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45ClCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s3;s2;s5;s8;s4;s7;s10s11;s9;s8;s1s9;s12;s13s18;s11;s15;s16;s17;s20s22;s21s23;s21;s2;s6;s6;s10;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.115705 0.000000 4.350621 1.517013 0.000000 3.870839 1.515926 2.539643 0.000000 5.586883 2.522340 1.380255 2.877701 0.000000 6.018541 2.966039 2.527086 2.528481 1.503267 0.000000 5.250238 2.547009 2.898226 1.403883 2.521115 1.501507 0.000000 4.587866 2.552241 1.441860 3.848395 2.442066 3.843873 4.327633 0.000000 2.732553 1.519362 2.497206 2.465689 3.438361 3.789229 3.436972 3.225006 0.000000 6.788429 3.841445 2.440809 4.295739 1.431175 2.504325 3.800727 2.823453 4.663121 0.000000 5.986962 3.851147 2.467619 4.985730 2.820412 4.321913 5.165117 1.419637 4.498847 2.428909 0.000000 3.638322 2.517381 3.811953 1.403994 4.269195 3.810751 2.425821 4.979268 3.150442 5.675487 6.214762 0.000000 6.186515 3.830758 4.290639 2.429401 3.794013 2.507858 1.404454 5.708305 4.617784 4.922653 6.499128 2.793295 0.000000 6.953914 4.345345 2.828341 5.148925 2.432016 3.774039 4.931126 2.463605 5.083773 1.368036 1.431502 6.490576 6.144253 0.000000 4.013240 2.530272 2.956390 3.184069 3.468523 3.671047 3.676659 3.718432 1.402455 4.524509 4.709196 4.044636 4.802620 5.040316 0.000000 3.859363 2.958803 2.522700 4.419567 3.767925 5.049352 5.240610 1.432216 3.333461 4.254719 2.445758 5.267714 6.597355 3.759631 4.111945 0.000000 1.731509 2.562071 3.689813 3.421717 4.781676 5.148216 4.602051 4.109461 1.403059 5.975781 5.445215 3.608485 5.644082 6.246871 2.399891 3.723271 0.000000 4.892554 3.807736 4.948634 2.429737 5.119668 4.304239 2.802908 6.210823 4.404770 6.474558 7.354182 1.395348 2.419674 7.447339 5.084945 6.613256 4.865248 0.000000 6.039810 4.321623 5.141339 2.805973 4.928772 3.795108 2.428380 6.517643 5.011127 6.158299 7.476478 2.420012 1.395175 7.298848 5.404991 7.186145 5.753676 1.399382 0.000000 6.650161 5.018733 3.779380 6.271193 4.251289 5.752628 6.562068 2.466569 5.528511 3.734701 1.430882 7.417632 7.901740 2.486491 5.778061 2.806098 6.255802 8.618309 8.831405 0.000000 4.513574 3.831316 4.298267 4.440991 4.804148 4.955190 4.942846 4.855487 2.445844 5.735061 5.769729 5.080622 5.929133 6.152671 1.402848 5.034209 2.783023 6.039686 6.415133 6.672868 0.000000 4.811733 4.331476 3.772808 5.786237 4.884141 6.266524 6.571630 2.442221 4.595389 5.070967 2.810118 6.603160 7.931280 4.241618 5.265302 1.372733 4.809130 7.951307 8.537941 2.421029 6.017518 0.000000 2.674134 3.852511 4.836650 4.615070 5.831779 6.139690 5.670368 5.163863 2.449441 6.947349 6.390022 4.736225 6.633934 7.183091 2.794218 4.719431 1.397544 5.852584 6.712625 7.094433 2.423400 5.619380 0.000000 6.168970 5.209002 4.276189 6.600534 5.085472 6.570617 7.151903 2.834740 5.569505 4.862761 2.434148 7.581745 8.518144 3.740122 6.009950 2.428414 5.998083 8.875258 9.291181 1.372064 6.780691 1.423978 6.770391 0.000000 3.979795 4.346307 5.080314 5.029852 5.839460 6.058257 5.811066 5.476822 2.827124 6.843496 6.529434 5.369142 6.756464 7.140716 2.426770 5.291848 2.411555 6.376411 7.005838 7.280675 1.404532 6.173240 1.394639 7.129095 0.000000 6.007211 5.032662 5.229433 5.503744 5.423985 5.451312 5.692566 5.782825 3.805070 6.129753 6.441317 6.241934 6.567337 6.590577 2.505302 6.149853 4.276597 7.043594 7.189932 7.326706 1.493648 7.039795 3.795846 7.592320 2.518416 0.000000 2.569428 1.127990 2.130377 2.136191 3.304577 3.882227 3.334325 2.684151 2.186181 4.494918 4.052966 2.668206 4.490941 4.785007 3.450334 2.648762 2.687699 4.018803 4.763376 5.027249 4.622194 3.950712 4.078375 4.990098 4.868374 5.937501 0.000000 6.399968 3.497550 3.119254 3.123585 2.143140 1.115037 2.140954 4.371864 3.901083 2.920565 4.788486 4.344486 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2.971773 4.229208 3.410146 5.595599 5.297079 4.838401 4.263876 6.247218 4.500874 6.814786 6.079659 7.101573 5.740261 4.739955 4.559684 0.000000 7.132382 3.960674 3.385944 3.383697 2.156595 1.107185 2.158192 4.579184 4.920216 2.662417 4.832799 4.551769 2.695096 4.026175 4.811628 5.869915 6.280253 4.833425 4.073982 6.237304 6.063158 7.036552 7.300261 7.201212 7.199611 6.455731 4.783854 1.761566 0.000000 7.874870 4.735048 3.441006 4.928843 2.183544 2.699082 4.145170 3.938512 5.559091 1.096886 3.445559 6.298290 5.056773 2.159829 5.286032 5.374140 6.936299 6.931965 6.400967 4.651419 6.451752 6.182739 7.880143 5.886928 7.664347 6.669078 5.483780 2.968896 2.436925 0.000000 2.886326 2.732188 4.179218 2.174722 4.933605 4.721992 3.436481 5.128026 3.190981 6.326417 6.495001 1.095816 3.903491 6.985264 4.332947 5.118716 3.246691 2.173681 3.436106 7.560903 5.260628 6.404896 4.382344 7.531122 5.263635 6.589732 2.473303 5.248934 5.497900 7.029187 0.000000 7.374064 4.749020 4.962986 3.438231 4.179231 2.733457 2.174593 6.367373 5.539487 5.084576 6.992425 3.904985 1.097366 6.416982 5.540706 7.401796 6.657974 3.435170 2.174502 8.413903 6.617929 8.723613 7.592006 9.181252 7.565814 7.062535 5.476028 3.009585 2.500339 4.927117 5.000768 0.000000 8.133552 5.490669 3.958558 6.263600 3.459235 4.698342 5.956748 3.477686 6.216944 2.165604 2.187190 7.616004 7.110839 1.096456 6.106575 4.655333 7.384459 8.547300 8.327222 2.717257 7.163015 4.901949 8.292366 4.108474 8.189379 7.479094 5.938938 5.028799 4.727688 2.499609 8.070065 7.199389 0.000000 4.999332 2.734693 2.738380 3.236583 2.822705 2.922130 3.309010 3.653580 2.161268 3.772145 4.435344 4.362999 4.464928 4.467748 1.096177 4.401728 3.398055 5.292097 5.335232 5.628204 2.170361 5.577353 3.901651 6.114772 3.423947 2.743489 3.766552 2.459865 3.961000 4.336958 4.791775 4.959751 5.393651 0.000000 2.860988 2.629302 2.784520 4.080296 4.177426 5.248538 5.145571 2.198995 2.867543 4.943886 3.470638 4.700841 6.446900 4.678238 3.930933 1.093581 2.982203 6.100024 6.858805 3.924492 4.840096 2.148199 4.078205 3.437629 4.884968 6.147467 2.083622 5.744150 6.118296 6.024129 4.329843 7.307557 5.625845 4.376257 0.000000 5.284964 4.726420 5.967935 3.451813 6.240571 5.451612 3.933728 7.163380 5.241644 7.601281 8.385207 2.175718 3.436101 8.551549 6.011567 7.427519 5.465785 1.095590 2.183204 9.595445 6.853467 8.751758 6.365728 9.762658 6.998498 7.915971 4.745177 5.913746 5.907658 8.016543 2.502768 4.344599 9.582043 6.236012 6.750787 0.000000 7.151922 5.474276 6.266366 3.937771 5.959751 4.719127 3.452688 7.651796 6.148847 7.119737 8.588546 3.438678 2.177647 8.328197 6.490941 8.344619 6.848046 2.183890 1.095702 9.951191 7.419970 9.713192 7.737071 10.454475 7.988631 8.115349 5.880740 5.065130 4.780055 7.186793 4.345034 2.505787 9.230088 6.300975 7.942612 2.520836 0.000000 7.853383 6.040373 4.684424 7.216137 4.916181 6.401383 7.367785 3.480445 6.591724 4.093883 2.182355 8.419933 8.675624 2.709466 6.739589 3.928051 7.403352 9.583356 9.699792 1.096793 7.644091 3.442393 8.237577 2.168797 8.343555 8.173134 6.137359 6.796642 6.692775 4.798395 8.567173 9.006993 2.469160 6.377128 5.021282 10.514223 10.702397 0.000000 4.803557 5.011940 4.693457 6.476358 5.913050 7.248367 7.416296 3.459384 5.150508 6.181685 3.933727 7.127776 8.756044 5.367100 5.942375 2.161432 5.097708 8.513260 9.248986 3.430518 6.609545 1.095604 5.834490 2.188804 6.548219 7.731265 4.481842 7.723975 7.996955 7.260835 6.703551 9.537631 5.979986 6.313183 2.464548 9.132352 10.328250 4.344846 0.000000 2.867480 4.780556 5.852133 5.532837 6.924747 7.224433 6.667265 6.093515 3.459355 8.046675 7.363825 5.472202 7.570935 8.239807 3.899279 5.465264 2.172161 6.543576 7.524023 7.962129 3.451486 6.254245 1.093734 7.488285 2.183880 4.739051 4.750068 7.147413 8.321230 8.921147 4.853460 8.507190 9.228165 4.995213 4.607003 6.814507 8.426447 8.982645 6.134329 0.000000 7.068339 6.336528 5.417386 7.745342 6.213820 7.722367 8.324935 3.967811 6.661350 5.885560 3.456918 8.692422 9.695452 4.660256 7.110657 3.443399 7.009562 10.011345 10.467357 2.168071 7.838734 2.191589 7.735237 1.095498 8.122130 8.635430 6.078830 8.164760 8.249180 6.812188 8.518600 10.264502 4.811755 7.135195 4.331414 10.785991 11.531048 2.507767 2.517070 8.216302 0.000000 4.944834 5.499976 6.232588 6.157558 6.942775 7.093634 6.878127 6.597104 3.955228 7.896797 7.608744 6.453520 7.757840 8.194008 3.430062 6.376469 3.420637 7.381112 7.988214 8.296073 2.182575 7.179211 2.170399 8.112263 1.095903 2.772790 5.938734 6.640378 8.175284 8.593049 6.222490 8.474806 9.075711 4.337042 5.844457 7.844117 8.840225 9.165977 7.309625 2.509042 8.863740 0.000000 6.664130 5.322297 5.586891 5.510981 5.543092 5.236289 5.461655 6.380727 4.238299 6.294982 7.046931 6.242527 6.150090 6.990570 2.896481 6.920788 4.842791 6.848997 6.805887 8.080824 2.179055 7.949355 4.486654 8.488909 3.269693 1.106355 6.268639 4.352574 6.109727 6.589576 6.612155 6.462637 7.746344 2.852649 6.764226 7.604686 7.535339 8.732085 8.529758 5.391708 9.400376 3.508720 0.000000 6.661328 5.287445 5.193431 5.914795 5.259159 5.427849 5.966040 5.615579 4.208360 5.735269 6.067977 6.864868 6.946648 6.113522 2.850049 6.102663 4.844015 7.727251 7.763747 6.897311 2.179656 6.909646 4.516485 7.282110 3.311677 1.105794 6.171162 4.645856 6.315554 6.140935 7.139698 7.284162 6.763224 2.753163 6.143486 8.563031 8.621466 7.470868 7.502369 5.433160 8.098801 3.576245 1.779643 0.000000 6.657721 6.027680 6.332983 6.544106 6.589679 6.595976 6.788637 6.815011 4.668473 7.285936 7.497152 7.190431 7.620632 7.703365 3.467390 7.046644 4.856523 7.975780 8.173820 8.291473 2.179978 7.872860 4.070978 8.466926 2.662758 1.103268 6.801540 5.830802 7.552991 7.739264 7.315890 8.060266 8.432040 3.812980 6.837868 8.642308 8.965745 8.966018 8.279223 4.766583 9.254240 2.417515 1.783870 1.784942 0.000000 0.2230669 0.1765655 0.1419913 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= 297 298 298 298 298 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 17408 LenP2D= 54582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.85D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 298 299 299 299 299 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1422.32981059181 -1422.46284872841 -0.133038136601 -1422.69030490010 -0.227456171697 -1422.70336826698 -0.013063366880 -1422.73369767547 -0.030329408482 -1422.73498737633 -0.001289700867 -1422.73523720351 -0.000249827182 -1422.73528841934 -0.000051215827 -1422.73529114872 -0.000002729383 -1422.73542928714 -0.000138138415 -1422.73544738589 -0.000018098755 -1422.73544508025 0.000002305645 -1422.73544775141 -0.000002671164 -1422.73544778573 -0.000000034320 -1422.73544778763 -0.000000001894 -1422.73544778781 -0.000000000182 -1422.73544778780 0.000000000011 -1422.73544778778 0.000000000012 -1422.73544779 18 1.417531067628e+03 -8.028213255692e+03 2.837929137310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06877786e-01 -7.98992029e-02 -9.16418823e-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 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004870119 0.002224702 0.048016389 0.008935113 0.005341317 0.013646130 0.002744803 -0.005436253 0.008647221 0.003827671 0.001885574 0.001843655 0.000355620 0.011209435 -0.011112185 -0.002844281 0.005181830 -0.007318585 0.000381777 0.002451740 -0.004563508 -0.008993010 -0.005127725 0.005984461 0.003940046 0.001216780 0.004721802 -0.011841814 0.001809430 -0.000813724 0.012679468 0.007214020 -0.008805713 -0.000045932 -0.004438691 0.005244129 -0.000952923 0.001651680 -0.001577975 0.015399463 -0.003849266 0.001719244 -0.001103376 -0.000887936 -0.000854959 -0.019083558 0.002296117 -0.000817089 -0.003947434 -0.005735248 -0.029537957 -0.006400329 -0.003112088 0.007180428 -0.009891342 0.005835403 -0.000577672 -0.004792686 0.011084864 -0.010170307 -0.000851670 -0.000799124 -0.005151130 0.014954695 -0.005471530 0.004144164 -0.001120899 -0.007261607 0.004363182 0.006905989 -0.011279991 0.010247846 -0.000513815 -0.002394921 -0.002267216 -0.000955488 -0.001310823 -0.012301059 -0.006863951 -0.003667365 -0.011924122 0.000326432 0.001533036 0.000204482 0.000197844 -0.003826171 -0.000165073 -0.001400466 0.003686580 -0.003236670 0.001398935 -0.001901978 0.002024189 -0.000252747 0.004283084 -0.004224597 0.003809682 0.002268121 -0.002429903 0.001354047 0.001842918 -0.001956634 0.000542626 -0.001634305 0.001503813 -0.003432949 -0.000962362 0.003738749 -0.004551684 0.002688504 0.000336049 0.003732989 0.002511226 -0.002732262 0.000032281 -0.003189677 0.003188524 0.000035432 -0.001560478 0.002373107 0.005075587 -0.000693683 0.000134137 -0.000816660 -0.004298485 -0.002428544 -0.002992870 0.002679262 -0.002297740 0.002737662 0.002054190 -0.002423447 -0.000588397 -0.004110105 0.000426370 0.048016389 0.007301282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1422.74846531449 -1422.74847499762 -0.000009683128 -1422.74847487811 0.000000119515 -1422.74847503944 -0.000000161331 -1422.74847505234 -0.000000012904 -1422.74847505380 -0.000000001460 -1422.74847505397 -0.000000000166 -1422.74847505399 -0.000000000020 -1422.74847505402 -0.000000000030 -1422.74847505 9 1.416309488800e+03 -7.958953520532e+03 2.804021465257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 0.74383 1.22402 0.97479 1.00986 1.08501 0.93809 1.80193 1.80301 1.78257 0.22787 0.22727 0.22900 0.90704 0.92628 0.66475 0.97838 0.96463 0.59567 1.17421 0.81384 0.70631 0.79377 0.87620 0.85336 0.93411 0.15536 0.04704 0.26503 1.17435 0.81368 0.74405 0.46538 0.89623 0.84851 0.84240 -0.09862 0.04582 0.07834 1.17438 0.81376 0.74923 0.44637 0.87091 0.83863 0.87304 -0.06325 -0.02910 -0.05209 1.17436 0.81381 0.74955 0.44266 0.89895 0.84703 0.84348 -0.08047 -0.00468 -0.00220 1.17419 0.81407 0.71655 0.73767 0.87546 0.92660 0.90172 0.17633 0.23955 0.20071 1.17437 0.81380 0.75083 0.43640 0.88792 0.84861 0.85261 -0.04137 0.00834 -0.02878 1.17434 0.81370 0.74934 0.50317 0.91224 0.84931 0.84507 -0.12179 0.05327 0.05280 1.17441 0.81373 0.75278 0.37787 0.77800 0.88755 0.90909 0.18808 -0.21485 -0.36229 1.17436 0.81398 0.74818 0.56322 0.92348 0.85217 0.84606 0.06819 0.22259 0.22245 1.17434 0.81379 0.75416 0.44956 0.92003 0.84636 0.84376 -0.22862 0.00571 -0.00060 1.17437 0.81398 0.75189 0.55973 0.88838 0.85332 0.87634 0.07454 0.22124 0.20229 1.17437 0.81401 0.75064 0.55138 0.88853 0.85459 0.87505 0.08521 0.22375 0.18785 1.17437 0.81396 0.74992 0.58258 0.93865 0.83977 0.83832 0.20869 0.17474 0.17690 1.17434 0.81381 0.74707 0.60709 0.78044 0.92914 0.91401 0.22197 0.14797 0.16811 1.17436 0.81392 0.75206 0.56080 0.94009 0.84068 0.83873 0.08327 0.17429 0.19505 1.17449 0.81378 0.73777 0.78845 0.85286 0.95419 0.72416 0.26231 0.12693 -0.00891 1.17441 0.81413 0.75379 0.53129 0.89686 0.83654 0.87341 0.11025 0.10704 0.15104 1.17441 0.81414 0.75387 0.53742 0.90354 0.84256 0.85952 0.15663 0.14587 0.06070 1.17438 0.81398 0.75171 0.56289 0.91831 0.84824 0.84685 0.10803 0.20653 0.21271 1.17441 0.81400 0.75782 0.38255 0.76010 0.91189 0.90246 0.19114 -0.24778 -0.12789 1.17441 0.81408 0.75286 0.54286 0.91811 0.84590 0.84167 -0.00287 0.20118 0.19003 1.17438 0.81405 0.75399 0.51338 0.77593 0.91464 0.92777 0.22087 0.07893 0.05123 1.17441 0.81413 0.75332 0.53955 0.93385 0.83852 0.83487 0.13394 0.11390 0.11253 1.17440 0.81405 0.75191 0.56776 0.77569 0.92789 0.90721 0.24878 0.15818 0.11964 1.17419 0.81431 0.72259 0.73666 0.92672 0.93481 0.87181 0.22900 0.25653 0.15459 0.51056 0.22320 0.50836 0.24916 0.51123 0.25616 0.51708 0.24689 0.51526 0.22816 0.51710 0.24805 0.51591 0.24722 0.51619 0.24364 0.51750 0.22832 0.51616 0.25725 0.51632 0.25709 0.51635 0.24483 0.51623 0.25574 0.51217 0.23423 0.51618 0.25587 0.51554 0.24645 0.50762 0.25817 0.50785 0.25676 0.51127 0.26408 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 Cl C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.083993 -0.619239 0.189842 0.378105 0.317517 -0.762849 0.297260 0.168543 0.695616 -0.434678 0.421509 -0.416111 -0.405377 -0.497895 -0.503960 -0.373243 -0.426029 -0.248755 -0.248653 -0.443644 0.481292 -0.278228 -0.225162 -0.249009 -0.445524 -0.821210 0.266233 0.242481 0.232611 0.236037 0.256578 0.234853 0.236872 0.240175 0.254184 0.226596 0.226592 0.238818 0.228030 0.253602 0.227958 0.238005 0.234210 0.235382 0.224658 0.00000 -1.31834750e-01 -7.62923790e-02 -1.08004786e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3351 -0.1939 -2.7452 2.7724 -148.1723 -147.5540 -151.4743 -0.7336 0.8780 -4.3195 0.8946 1.5129 -2.4075 -0.7336 0.8780 -4.3195 78.2947 12.2607 -65.2461 -13.8380 41.7010 -5.6398 -0.1205 12.7817 -54.4496 -20.6066 -5239.3140 -3810.3789 -2303.7475 -180.6818 63.3097 10.7637 84.6091 164.7143 144.2984 -1574.6385 -1293.4418 -1021.2441 -27.9619 85.9776 -5.4287 0 -1422.7484751 3.821E-9 2.181E-5 0.6651178,1.1247691,-1.7898868,-0.5454076,0.652736,-3.2114255 C01 [X(C25H19Cl1)] -0.1318348 -0.0762924 -1.0800479 @ 0.000011806 0.000003977 0.000047291 -0.000018512 -0.000064886 0.000011629 0.000015475 0.000015846 -0.000025628 -0.000041337 -0.000046870 0.000024563 0.000020546 0.000030297 -0.000014180 0.000019589 0.000024076 0.000018574 -0.000036586 0.000043073 -0.000018261 0.000031415 0.000042221 -0.000007609 -0.000002859 0.000054192 0.000050124 0.000000460 0.000015621 0.000016343 -0.000055764 -0.000013169 0.000014802 0.000045190 0.000013433 0.000002628 0.000047215 0.000006426 -0.000011602 0.000004034 -0.000009774 -0.000004540 0.000019921 0.000000034 -0.000025582 0.000029747 -0.000038822 0.000028203 -0.000001724 -0.000017272 -0.000073911 -0.000025167 0.000023751 -0.000016735 -0.000014619 -0.000025902 0.000026549 0.000030298 -0.000013313 0.000009660 0.000001678 -0.000019162 0.000009941 -0.000051707 -0.000006793 0.000009704 0.000000850 -0.000003439 0.000020130 0.000011449 0.000035584 -0.000031756 -0.000022068 0.000001495 -0.000002659 0.000013305 0.000014012 0.000017691 -0.000009549 0.000007876 -0.000028269 -0.000010480 -0.000022702 0.000012546 -0.000016585 -0.000016706 -0.000034722 -0.000006015 0.000002562 0.000000505 0.000000987 0.000000461 0.000000135 -0.000004939 0.000004302 0.000001038 0.000008821 0.000001810 0.000003209 0.000006535 -0.000031406 -0.000002201 -0.000006519 0.000000898 -0.000010097 -0.000005881 -0.000002285 0.000002678 -0.000003573 0.000005991 0.000003966 0.000000231 0.000004337 -0.000005652 0.000016166 0.000000216 -0.000001961 0.000001571 0.000000534 0.000003926 0.000003402 -0.000007450 0.000007460 0.000005655 -0.000000116 -0.000007741 -0.000018977 -0.000008062 -0.000004698 -0.000001358 0.000009760 -0.000005706 0.000007873 -0.000014658 -0.000009787 335.7204999999998 AuxInfo=1/0/N:26,24,19,22,18,20,13,16,12,25,14,10,23,15,6,21,11,7,5,8,4,9,17,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45ClCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s3;s2;s5;s8;s4;s7;s10s11;s9;s8;s1s9;s12;s13s18;s11;s15;s16;s17;s20s22;s21s23;s21;s2;s6;s6;s10;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000256145 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C25H19Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.7204999999998 0 1 AuxInfo=1/0/N:26,24,19,22,18,20,13,16,12,25,14,10,23,15,6,21,11,7,5,8,4,9,17,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45ClCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s3;s2;s5;s8;s4;s7;s10s11;s9;s8;s1s9;s12;s13s18;s11;s15;s16;s17;s20s22;s21s23;s21;s2;s6;s6;s10;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32639.inp" -scrdir="/scratch/" chk=000256145-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 000256145 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 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000046 0.145895 0.025826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.180817e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2315.8740311377 306 712 306 93 93 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 45 45 45 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 0 335.7204999999998 AuxInfo=1/0/N:26,24,19,22,18,20,13,16,12,25,14,10,23,15,6,21,11,7,5,8,4,9,17,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45ClCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s3;s2;s5;s8;s4;s7;s10s11;s9;s8;s1s9;s12;s13s18;s11;s15;s16;s17;s20s22;s21s23;s21;s2;s6;s6;s10;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.224249 0.000000 4.460733 1.532172 0.000000 3.995885 1.537001 2.563713 0.000000 5.722666 2.552741 1.403892 2.907945 0.000000 6.155100 2.991108 2.557840 2.549884 1.520991 0.000000 5.386692 2.577061 2.934330 1.417040 2.552518 1.517963 0.000000 4.686614 2.577873 1.449880 3.880467 2.467202 3.881423 4.371059 0.000000 2.840211 1.545672 2.544683 2.521475 3.493089 3.830399 3.489116 3.280230 0.000000 6.917663 3.872171 2.460139 4.327833 1.434659 2.532891 3.837391 2.841800 4.717847 0.000000 6.112363 3.906338 2.504536 5.043888 2.857760 4.377206 5.230363 1.450165 4.579993 2.448451 0.000000 3.761078 2.551190 3.845575 1.418637 4.311218 3.845318 2.446826 5.018471 3.224199 5.717069 6.279786 0.000000 6.323832 3.870347 4.337998 2.447879 3.838461 2.542185 1.417517 5.761708 4.679021 4.974156 6.574376 2.807685 0.000000 7.084951 4.394214 2.862109 5.201434 2.462299 3.826373 4.991127 2.486974 5.156626 1.390087 1.433384 6.550201 6.216817 0.000000 4.131908 2.570124 3.026761 3.254839 3.537781 3.719174 3.739306 3.797075 1.418551 4.596388 4.810662 4.134946 4.875453 5.132864 0.000000 3.939287 2.988658 2.534696 4.458128 3.799613 5.091993 5.290216 1.436604 3.390237 4.277272 2.470754 5.313417 6.655472 3.782026 4.189335 0.000000 1.845039 2.609124 3.754794 3.488571 4.853153 5.201554 4.663675 4.188836 1.414686 6.047858 5.549424 3.695650 5.710480 6.338743 2.405965 3.812676 0.000000 5.017827 3.858549 5.001862 2.461945 5.179005 4.356039 2.838168 6.267780 4.486933 6.534541 7.435844 1.409943 2.440122 7.525170 5.184105 6.674910 4.953843 0.000000 6.181763 4.378586 5.202876 2.842086 4.990020 3.846256 2.461864 6.584035 5.092604 6.222766 7.565199 2.443018 1.409910 7.383393 5.499146 7.257895 5.839239 1.415181 0.000000 6.759366 5.072689 3.814414 6.328190 4.290864 5.810284 6.627659 2.494871 5.608912 3.761352 1.433140 7.479824 7.976521 2.494677 5.880625 2.831307 6.362433 8.696201 8.918022 0.000000 4.659868 3.893761 4.389966 4.521498 4.882500 4.998943 5.002435 4.970169 2.490267 5.819143 5.904044 5.186625 5.993112 6.266882 1.415077 5.161049 2.816169 6.145051 6.504001 6.818398 0.000000 4.890339 4.386442 3.809963 5.848650 4.937250 6.333281 6.645445 2.470413 4.674320 5.111090 2.838129 6.670124 8.012844 4.271498 5.365872 1.397887 4.918479 8.033319 8.631537 2.441469 6.172307 0.000000 2.774979 3.909893 4.920716 4.688160 5.916536 6.197067 5.733889 5.270968 2.477043 7.036813 6.522324 4.829462 6.698609 7.298194 2.805649 4.842272 1.406420 5.943008 6.795382 7.236529 2.456832 5.768339 0.000000 6.259408 5.270889 4.321898 6.668158 5.143764 6.644860 7.231710 2.872388 5.655559 4.909765 2.461372 7.652173 8.606152 3.772211 6.120077 2.456276 6.110167 8.961346 9.389419 1.395893 6.941384 1.428938 6.922125 0.000000 4.101874 4.404122 5.169811 5.102140 5.920864 6.104355 5.866194 5.594847 2.859368 6.932771 6.671402 5.464913 6.812373 7.261390 2.430973 5.427507 2.428949 6.468039 7.082864 7.437905 1.417048 6.340375 1.411465 7.301283 0.000000 6.178752 5.113992 5.339857 5.600676 5.514095 5.502348 5.762967 5.918093 3.873491 6.227344 6.593796 6.365751 6.640912 6.721224 2.549389 6.297937 4.335008 7.165924 7.290129 7.494720 1.518915 7.218517 3.854212 7.778942 2.557214 0.000000 2.599971 1.105252 2.154817 2.133805 3.355444 3.921104 3.364357 2.727138 2.145003 4.553866 4.134838 2.663233 4.527722 4.863259 3.434764 2.685748 2.667472 4.041259 4.806945 5.107910 4.628838 4.015110 4.068920 5.069685 4.863585 5.969806 0.000000 6.524698 3.508299 3.144269 3.144879 2.157627 1.112767 2.157593 4.404759 3.922986 2.953567 4.841731 4.384578 2.971773 4.229208 3.410146 5.595599 5.297079 4.838401 4.263876 6.247217 4.500874 6.814785 6.079658 7.101573 5.740260 4.739955 4.559683 0.000000 7.132383 3.960674 3.385945 3.383698 2.156595 1.107185 2.158192 4.579184 4.920216 2.662417 4.832800 4.551769 2.695096 4.026175 4.811629 5.869916 6.280254 4.833425 4.073982 6.237303 6.063158 7.036553 7.300261 7.201212 7.199612 6.455731 4.783854 1.761567 0.000000 7.874871 4.735049 3.441006 4.928843 2.183543 2.699082 4.145169 3.938512 5.559090 1.096886 3.445559 6.298290 5.056773 2.159829 5.286032 5.374140 6.936299 6.931965 6.400967 4.651418 6.451751 6.182740 7.880142 5.886928 7.664346 6.669077 5.483780 2.968896 2.436925 0.000000 2.886326 2.732188 4.179218 2.174722 4.933606 4.721992 3.436481 5.128026 3.190981 6.326416 6.495001 1.095816 3.903491 6.985264 4.332947 5.118716 3.246692 2.173681 3.436106 7.560903 5.260628 6.404896 4.382344 7.531122 5.263635 6.589732 2.473303 5.248934 5.497900 7.029187 0.000000 7.374065 4.749021 4.962987 3.438231 4.179231 2.733456 2.174593 6.367374 5.539487 5.084576 6.992425 3.904985 1.097366 6.416982 5.540706 7.401797 6.657975 3.435170 2.174502 8.413902 6.617929 8.723613 7.592006 9.181252 7.565814 7.062535 5.476028 3.009586 2.500339 4.927116 5.000769 0.000000 8.133553 5.490669 3.958558 6.263601 3.459234 4.698343 5.956748 3.477687 6.216943 2.165605 2.187190 7.616004 7.110839 1.096456 6.106575 4.655333 7.384460 8.547300 8.327223 2.717257 7.163015 4.901950 8.292366 4.108475 8.189379 7.479094 5.938938 5.028800 4.727688 2.499609 8.070065 7.199390 0.000000 4.999333 2.734693 2.738381 3.236582 2.822705 2.922130 3.309010 3.653580 2.161268 3.772144 4.435344 4.362998 4.464928 4.467748 1.096177 4.401728 3.398056 5.292097 5.335232 5.628204 2.170362 5.577354 3.901651 6.114773 3.423947 2.743489 3.766552 2.459864 3.961000 4.336958 4.791775 4.959751 5.393651 0.000000 2.860988 2.629302 2.784520 4.080296 4.177427 5.248539 5.145571 2.198995 2.867542 4.943886 3.470638 4.700840 6.446899 4.678238 3.930932 1.093581 2.982202 6.100024 6.858805 3.924492 4.840096 2.148199 4.078204 3.437629 4.884967 6.147466 2.083621 5.744149 6.118296 6.024129 4.329842 7.307557 5.625846 4.376257 0.000000 5.284964 4.726420 5.967935 3.451813 6.240572 5.451612 3.933728 7.163379 5.241644 7.601281 8.385207 2.175719 3.436101 8.551549 6.011567 7.427519 5.465785 1.095590 2.183204 9.595444 6.853467 8.751758 6.365728 9.762658 6.998498 7.915970 4.745177 5.913746 5.907659 8.016543 2.502768 4.344600 9.582043 6.236011 6.750787 0.000000 7.151923 5.474276 6.266367 3.937771 5.959752 4.719127 3.452688 7.651796 6.148847 7.119737 8.588547 3.438679 2.177648 8.328198 6.490941 8.344620 6.848047 2.183890 1.095702 9.951191 7.419970 9.713193 7.737071 10.454476 7.988631 8.115349 5.880741 5.065130 4.780056 7.186794 4.345034 2.505787 9.230089 6.300974 7.942612 2.520837 0.000000 7.853383 6.040373 4.684423 7.216137 4.916180 6.401383 7.367785 3.480444 6.591724 4.093883 2.182354 8.419932 8.675624 2.709465 6.739589 3.928051 7.403352 9.583355 9.699791 1.096792 7.644090 3.442393 8.237576 2.168796 8.343554 8.173134 6.137358 6.796642 6.692774 4.798395 8.567172 9.006992 2.469160 6.377128 5.021282 10.514223 10.702397 0.000000 4.803557 5.011940 4.693457 6.476359 5.913051 7.248368 7.416297 3.459385 5.150508 6.181685 3.933728 7.127776 8.756044 5.367100 5.942376 2.161432 5.097708 8.513260 9.248987 3.430519 6.609546 1.095604 5.834491 2.188805 6.548219 7.731266 4.481842 7.723975 7.996956 7.260835 6.703551 9.537631 5.979987 6.313184 2.464549 9.132352 10.328250 4.344846 0.000000 2.867479 4.780556 5.852133 5.532837 6.924747 7.224434 6.667266 6.093515 3.459355 8.046675 7.363825 5.472201 7.570936 8.239807 3.899279 5.465264 2.172160 6.543576 7.524024 7.962128 3.451487 6.254244 1.093735 7.488285 2.183881 4.739051 4.750068 7.147412 8.321230 8.921147 4.853460 8.507191 9.228165 4.995213 4.607003 6.814506 8.426448 8.982644 6.134329 0.000000 7.068338 6.336528 5.417386 7.745343 6.213820 7.722368 8.324935 3.967811 6.661350 5.885560 3.456918 8.692422 9.695452 4.660257 7.110658 3.443398 7.009562 10.011345 10.467356 2.168072 7.838734 2.191589 7.735236 1.095497 8.122129 8.635430 6.078830 8.164760 8.249180 6.812188 8.518599 10.264502 4.811756 7.135196 4.331414 10.785991 11.531048 2.507767 2.517069 8.216302 0.000000 4.944834 5.499976 6.232588 6.157558 6.942775 7.093634 6.878127 6.597104 3.955228 7.896797 7.608744 6.453520 7.757840 8.194008 3.430062 6.376469 3.420636 7.381112 7.988214 8.296073 2.182575 7.179210 2.170399 8.112264 1.095903 2.772789 5.938734 6.640378 8.175284 8.593048 6.222490 8.474806 9.075711 4.337042 5.844456 7.844117 8.840225 9.165977 7.309626 2.509042 8.863740 0.000000 6.664130 5.322298 5.586891 5.510981 5.543093 5.236289 5.461655 6.380727 4.238300 6.294982 7.046932 6.242526 6.150090 6.990570 2.896481 6.920789 4.842791 6.848997 6.805887 8.080824 2.179056 7.949355 4.486653 8.488910 3.269693 1.106355 6.268639 4.352574 6.109727 6.589576 6.612155 6.462638 7.746345 2.852649 6.764226 7.604686 7.535339 8.732085 8.529759 5.391709 9.400376 3.508720 0.000000 6.661328 5.287445 5.193431 5.914794 5.259159 5.427848 5.966040 5.615578 4.208360 5.735268 6.067977 6.864867 6.946648 6.113522 2.850049 6.102663 4.844014 7.727250 7.763747 6.897310 2.179656 6.909646 4.516484 7.282109 3.311676 1.105794 6.171161 4.645856 6.315554 6.140934 7.139697 7.284162 6.763223 2.753163 6.143485 8.563031 8.621466 7.470867 7.502369 5.433160 8.098800 3.576244 1.779644 0.000000 6.657721 6.027680 6.332983 6.544106 6.589679 6.595977 6.788637 6.815012 4.668474 7.285936 7.497153 7.190431 7.620632 7.703365 3.467391 7.046645 4.856524 7.975780 8.173821 8.291473 2.179979 7.872860 4.070978 8.466927 2.662758 1.103268 6.801539 5.830801 7.552992 7.739264 7.315890 8.060267 8.432040 3.812981 6.837868 8.642308 8.965746 8.966018 8.279224 4.766584 9.254240 2.417515 1.783870 1.784942 0.000000 C25H19Cl 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 0 335.7204999999998 AuxInfo=1/0/N:26,24,19,22,18,20,13,16,12,25,14,10,23,15,6,21,11,7,5,8,4,9,17,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45ClCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s3;s2;s5;s8;s4;s7;s10s11;s9;s8;s1s9;s12;s13s18;s11;s15;s16;s17;s20s22;s21s23;s21;s2;s6;s6;s10;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2230669 0.1765655 0.1419913 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= 19701 NPrTT= 100283 LenC2= 17408 LenP2D= 54582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.85D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 297 298 299 299 299 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1422.38024517903 -1422.49638338455 -0.116138205512 -1422.70180792603 -0.205424541486 -1422.71303100903 -0.011223083002 -1422.74590928610 -0.032878277063 -1422.74782436710 -0.001915081000 -1422.74817430569 -0.000349938594 -1422.74823693379 -0.000062628104 -1422.74824058668 -0.000003652881 -1422.74847683318 -0.000236246502 -1422.74849355978 -0.000016726605 -1422.74849155336 0.000002006427 -1422.74849386639 -0.000002313031 -1422.74849390013 -0.000000033746 -1422.74849390225 -0.000000002120 -1422.74849390259 -0.000000000337 -1422.74849390268 -0.000000000090 -1422.74849390264 0.000000000037 -1422.74849390 18 1.416309376727e+03 -7.958953371210e+03 2.804021469443e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652424 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= 790000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 6.05D+02 1.03D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.17D+02 1.86D+00. 135 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 6.48D-01 9.48D-02. 135 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 3.67D-04 1.33D-03. 96 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 7.02D-08 2.34D-05. 17 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 1.53D-11 2.26D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 6.67D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 656 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.987 20.573 278.203 4.207 -42.114 234.519 536.185 43.164 565.221 12.318 -165.340 487.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11462.500S 2018-02-24T23:17:19.000+01:00 -100.70570 -9.96456 -9.93102 -9.92244 -9.92195 -9.91829 -9.91592 -9.91559 -9.91492 -9.91370 -9.91308 -9.91277 -9.91247 -9.90939 -9.90893 -9.90523 -9.90442 -9.90436 -9.90398 -9.90358 -9.90252 -9.90132 -9.90104 -9.90012 -9.89820 -9.89674 -9.18470 -7.01002 -6.99699 -6.99664 -0.81481 -0.79914 -0.78148 -0.76372 -0.75154 -0.73204 -0.71011 -0.69417 -0.69071 -0.67683 -0.67032 -0.65079 -0.63544 -0.61661 -0.59803 -0.56675 -0.55560 -0.54810 -0.53632 -0.53145 -0.52507 -0.49640 -0.46506 -0.45689 -0.45426 -0.44450 -0.43484 -0.42799 -0.41021 -0.40692 -0.40333 -0.39748 -0.38905 -0.38358 -0.37922 -0.37758 -0.37277 -0.37197 -0.36468 -0.36115 -0.35262 -0.34677 -0.34266 -0.33900 -0.33575 -0.32841 -0.32107 -0.31144 -0.30735 -0.30688 -0.29868 -0.28803 -0.28282 -0.28121 -0.27846 -0.26980 -0.25045 -0.22909 -0.22113 -0.21647 -0.21290 -0.20973 -0.19117 -0.06869 -0.05039 -0.04762 -0.03901 -0.03133 -0.02808 -0.01807 -0.00390 0.04601 0.07989 0.08191 0.09360 0.09453 0.10073 0.10556 0.11232 0.11517 0.12053 0.12726 0.13142 0.13308 0.13477 0.13510 0.13896 0.14203 0.14697 0.15241 0.15411 0.15990 0.17070 0.17618 0.17687 0.18235 0.19138 0.19338 0.20339 0.20637 0.21697 0.22171 0.22553 0.22859 0.23365 0.23527 0.23887 0.24544 0.25221 0.25587 0.26187 0.26530 0.26667 0.27201 0.27889 0.28511 0.29039 0.29584 0.30095 0.30275 0.30637 0.31795 0.32025 0.32742 0.33114 0.33859 0.34160 0.34447 0.34580 0.35483 0.35908 0.36233 0.36357 0.37136 0.37400 0.37649 0.38013 0.38024 0.38231 0.38742 0.39079 0.39357 0.39724 0.39855 0.40452 0.40756 0.41068 0.41344 0.41771 0.42449 0.42921 0.43356 0.43896 0.44061 0.45494 0.46399 0.46842 0.47438 0.47667 0.48206 0.49121 0.49603 0.50200 0.51012 0.51579 0.52919 0.53798 0.54175 0.55161 0.56315 0.56741 0.57554 0.58935 0.59718 0.60284 0.60850 0.61787 0.62302 0.62936 0.63225 0.64283 0.64933 0.65833 0.66976 0.67762 0.68932 0.69761 0.70523 0.71427 0.71674 0.73218 0.74283 0.75050 0.76802 0.77334 0.78608 0.81086 0.82155 0.82859 0.86727 0.88254 0.90327 0.90532 0.91844 0.93865 0.94284 0.95010 0.95662 0.96323 0.96615 0.97590 0.98573 0.99965 1.00400 1.01038 1.02573 1.03332 1.05423 1.06316 1.07699 1.08316 1.09331 1.11307 1.13621 1.15206 1.15718 1.17877 1.19149 1.20665 1.21010 1.23428 1.24154 1.25367 1.25736 1.27593 1.29610 1.31719 1.33399 1.37260 1.39650 1.42293 1.44061 1.48749 1.49425 1.49952 1.51742 5.91177 5.91609 5.95028 8.86842 22.26778 22.37352 22.40450 22.48468 22.54759 22.55951 22.57894 22.58523 22.59316 22.59687 22.63664 22.64214 22.67323 22.68226 22.69328 22.70237 22.70501 22.72305 22.72976 22.75898 22.76794 22.78522 22.79560 22.81746 22.82873 217.77608 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 Cl C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.084040 -0.619585 0.189838 0.378320 0.317556 -0.762934 0.297330 0.168768 0.695832 -0.434850 0.421515 -0.416227 -0.405518 -0.497881 -0.504207 -0.373231 -0.425774 -0.248773 -0.248663 -0.443735 0.481267 -0.278320 -0.225248 -0.248980 -0.445485 -0.821204 0.266260 0.242481 0.232634 0.236101 0.256655 0.234870 0.236890 0.240164 0.254158 0.226632 0.226607 0.238829 0.228081 0.253631 0.227944 0.238020 0.234216 0.235391 0.224666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl C C C C C C C C C C C C C C C C C C C C C C C C C -0.084040 -0.353325 0.189838 0.378320 0.317556 -0.287819 0.297330 0.168768 0.695832 -0.198749 0.421515 -0.159572 -0.170648 -0.260992 -0.264042 -0.119073 -0.425774 -0.022142 -0.022056 -0.204906 0.481267 -0.050239 0.028383 -0.021036 -0.207465 -0.126932 0.00000 -2.71199331e-02 -1.01766837e-01 1.08598150e+00 3.04987497e+02 2.05729365e+01 2.78202885e+02 4.20743650e+00 -4.21137937e+01 2.34518613e+02 -6.9711 -0.0004 0.0005 0.0019 2.0391 7.9018 16.2435 28.4688 32.0351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0070 28.3808 32.0155 49.1319 57.1011 81.2367 106.1895 127.3803 131.2338 153.7913 171.9691 204.6502 215.6678 242.5654 275.6285 299.5525 315.9795 321.8338 333.6696 355.1000 417.1978 419.9749 434.0783 444.5131 447.8979 485.9279 498.8269 506.4868 523.3959 538.4773 550.6280 590.1812 600.8851 614.5363 626.4235 655.9089 662.7830 710.4314 718.8864 721.5203 740.3032 756.8036 767.2150 774.8050 794.1398 801.8886 813.0274 826.2602 857.9378 872.0434 875.9785 884.4022 903.4249 921.1065 938.6145 951.4278 954.6974 957.8674 965.3459 978.4641 988.1872 993.0097 1001.9143 1014.5079 1034.6106 1041.1918 1050.6701 1066.5081 1106.3107 1138.6467 1152.1745 1156.4534 1171.6657 1174.9009 1181.8230 1184.4631 1206.4848 1210.4756 1216.1643 1225.2063 1234.6582 1248.5303 1253.5786 1277.4701 1290.4709 1312.6888 1324.1454 1368.9478 1371.6090 1388.9274 1395.3821 1400.8064 1407.1696 1424.4676 1428.8793 1441.7106 1448.2135 1459.9663 1471.0232 1471.3382 1476.5688 1491.1912 1518.3677 1580.5006 1585.5165 1598.6038 1603.9612 1608.9050 1614.9805 1634.5216 2927.8802 2979.1038 3006.7661 3017.4213 3058.1197 3086.9876 3113.4316 3113.8108 3119.4264 3127.1843 3132.9493 3133.4985 3136.4100 3139.8178 3140.9052 3152.6451 3160.5332 3166.7855 3168.4958 1.0538 4.7449 5.0773 5.3485 4.6848 3.9662 5.1089 5.6652 4.2242 3.9028 5.7124 3.7450 4.5080 3.1534 4.4452 4.9255 3.6089 4.8076 5.0486 8.8847 3.7738 3.3593 2.9881 4.4082 3.0753 3.9716 4.6183 3.8094 6.1207 3.5905 4.9042 5.0835 5.0440 4.8473 5.1309 5.2086 4.9334 4.2464 4.3055 4.4655 1.7109 1.3190 2.5986 4.1458 3.6702 2.8492 1.3029 1.3692 3.6643 1.5760 2.3526 1.8863 1.8107 2.5490 2.2418 1.6948 1.8010 1.5700 1.6465 1.4608 1.3178 1.3452 2.7803 2.3571 2.2613 2.3053 1.5637 3.1604 2.2005 1.8242 1.4249 1.4455 1.3957 1.0686 1.6448 1.1838 1.4606 1.8552 2.1634 1.5158 1.9221 1.5589 2.5791 1.6748 1.3339 1.8911 2.1682 3.0389 3.2518 5.9885 2.0631 1.4910 3.5206 3.4880 3.1090 2.2565 1.1932 2.6892 2.0670 1.1436 1.1250 2.4485 3.6172 7.2643 6.4321 6.7997 6.4767 6.1110 6.2926 6.8704 1.0687 1.0374 1.0892 1.0822 1.0976 1.0988 1.0870 1.0864 1.0865 1.0878 1.0903 1.0894 1.0896 1.0975 1.0939 1.0947 1.1007 1.0984 1.0961 0.0002 0.0023 0.0031 0.0076 0.0090 0.0154 0.0339 0.0542 0.0429 0.0544 0.0995 0.0924 0.1235 0.1093 0.1990 0.2604 0.2123 0.2934 0.3312 0.6601 0.3870 0.3491 0.3317 0.5132 0.3635 0.5525 0.6771 0.5758 0.9879 0.6134 0.8761 1.0432 1.0730 1.0786 1.1863 1.3203 1.2769 1.2627 1.3110 1.3697 0.5524 0.4451 0.9012 1.4664 1.3637 1.0795 0.5074 0.5507 1.5891 0.7061 1.0636 0.8693 0.8707 1.2742 1.1637 0.9039 0.9672 0.8487 0.9040 0.8240 0.7582 0.7816 1.6444 1.4294 1.4261 1.4724 1.0171 2.1179 1.5868 1.3935 1.1145 1.1390 1.1289 0.8691 1.3536 0.9786 1.2526 1.6016 1.8853 1.3406 1.7263 1.4317 2.3879 1.6104 1.3088 1.9199 2.2399 3.3554 3.6044 6.8065 2.3668 1.7238 4.1073 4.1700 3.7400 2.7634 1.4745 3.3773 2.6352 1.4587 1.4451 3.2079 4.9134 10.6913 9.5268 10.2382 9.8173 9.3202 9.6697 10.8147 5.3978 5.4244 5.8018 5.8052 6.0480 6.1696 6.2083 6.2061 6.2289 6.2678 6.3053 6.3021 6.3153 6.3747 6.3580 6.4103 6.4777 6.4903 6.4833 0.4199 0.0526 0.6235 0.0143 0.1399 0.1002 0.1695 0.3744 0.7907 1.2094 1.2212 1.2502 3.2550 2.6769 0.6396 0.3235 1.7904 0.1482 1.4746 8.0164 2.4661 4.4536 8.0928 3.4446 6.7538 0.8354 4.8777 0.7382 2.0965 10.8278 7.2135 3.5711 8.6309 4.9448 4.1945 0.4857 0.7734 4.1940 1.4247 4.6246 8.9188 73.4696 31.2931 3.9214 8.9244 4.9271 35.1574 50.4925 1.4320 1.4372 4.4129 5.9217 2.0902 2.5923 3.1138 0.5634 0.1263 0.2203 11.8657 0.2872 0.0700 0.1014 15.2943 36.1478 8.9360 5.5726 12.1078 1.8570 7.3523 2.8733 5.0151 1.7320 4.6078 0.5214 2.6258 3.4745 1.9818 2.1252 1.2672 0.6378 3.6842 0.8008 3.1079 3.8180 2.8214 1.1955 3.3469 9.6954 1.8773 0.1899 0.9628 14.9466 3.9351 7.4070 0.1904 4.3549 12.8733 55.5539 9.5009 8.4446 16.9830 26.9344 13.5657 3.7628 2.4091 6.1699 5.7677 2.4504 0.5277 4.5284 20.4098 30.4061 20.3446 5.3290 16.5780 19.7365 3.7926 10.0400 2.5663 3.8046 8.6792 9.1622 11.1370 32.5894 22.4763 31.4514 39.4168 17.3305 8.1630 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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