Gaussian 09 GINC-KIMIK2024 CBGUSER 000258426 EM64L-G09RevD.01 22-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 283.64439999999985 0 1 AuxInfo=1/0/N:16,15,5,7,14,12,4,17,18,19,20,8,11,13,10,21,9,6,1,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:40ClOOCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s9;s11;s10;s12;s14s15;s13;s13;s17;s18;s1s19s20;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28662.inp" -scrdir="/scratch/" chk=000258426.chk nprocshared=4 mem=7GB #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 000258426 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 35 16 16 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 15.9949146 15.9949146 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 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 (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 1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 6 8 6 9 5 6 22 23 7 24 25 26 8 27 28 29 30 10 12 11 14 13 31 32 15 33 17 18 16 34 16 35 36 19 37 20 38 21 39 21 40 1.7291 1.4098 1.4526 1.4566 1.3814 1.5332 1.5305 1.108 1.108 1.5332 1.1171 1.1047 1.1081 1.5278 1.1079 1.1059 1.104 1.1051 1.4173 1.3978 1.503 1.3966 1.5067 1.1095 1.1156 1.3984 1.0895 1.405 1.4035 1.4011 1.0896 1.396 1.0894 1.0872 1.3952 1.101 1.3979 1.0888 1.3972 1.0887 1.3955 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 5 6 6 22 4 4 4 7 7 24 2 2 2 3 3 4 5 5 5 8 8 27 2 2 2 7 7 29 3 3 10 9 9 11 10 10 10 13 13 31 9 9 15 11 11 17 10 10 16 12 12 16 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 1 1 19 2 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 10 10 10 11 11 11 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 8 9 6 22 23 22 23 23 7 24 25 24 25 25 3 4 26 4 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 12 12 11 14 14 13 31 32 31 32 32 15 33 33 17 18 18 16 34 34 16 35 35 15 36 36 19 37 37 20 38 38 21 39 39 21 40 40 19 20 20 116.2735 120.545 111.0469 110.2028 110.4288 109.6968 108.6677 106.6885 110.5433 108.8987 110.3597 109.7103 110.6193 106.6153 109.8998 114.3704 103.5398 102.9133 110.2036 115.9877 109.9293 109.9893 110.6094 109.9481 110.1552 106.1463 110.9616 101.4638 107.4357 113.2509 112.5162 110.5288 113.6663 124.4231 121.9061 120.6405 117.881 121.4781 111.0044 110.4063 109.4081 111.006 109.73 105.114 118.7015 120.7718 120.502 119.8156 120.4544 119.7299 120.8524 119.5875 119.5601 120.5033 119.4296 120.0662 120.1519 119.713 120.1343 120.5023 119.4653 120.0297 120.3706 120.1357 119.4932 118.6109 120.8407 120.5484 118.6881 120.6599 120.652 118.9141 118.9887 122.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 9 9 9 6 6 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 27 27 27 28 28 28 3 3 12 12 3 3 10 10 9 9 9 14 14 14 9 9 11 11 10 10 31 31 32 32 9 9 33 33 11 11 18 18 11 11 17 17 10 10 34 34 12 12 35 35 13 13 37 37 13 13 38 38 17 17 39 39 18 18 40 40 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 8 8 8 6 6 6 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 4 26 7 29 30 2 4 26 10 12 7 24 25 7 24 25 7 24 25 2 3 26 2 3 26 2 3 26 8 27 28 8 27 28 8 27 28 2 29 30 2 29 30 2 29 30 11 14 11 14 15 33 15 33 13 31 32 13 31 32 16 34 16 34 17 18 17 18 17 18 16 35 16 35 19 37 19 37 20 38 20 38 15 36 15 36 14 36 14 36 21 39 21 39 21 40 21 40 1 20 1 20 1 19 1 19 -64.9122 50.232 177.3802 -53.9739 -174.573 69.4034 -62.0252 175.7516 51.4608 -169.0543 11.7089 51.0766 -69.5195 173.7739 172.84 52.2438 -64.4628 -69.5408 169.863 53.1564 -47.8885 71.2701 -168.3363 -169.9467 -50.7882 69.6055 73.7642 -167.0773 -46.6837 -55.7679 65.4339 -177.6331 64.3428 -174.4553 -57.5224 -178.3136 -57.1117 59.8212 55.7587 169.1023 -64.6496 -65.4678 47.8758 174.1239 177.894 -68.7624 57.4857 0.3931 -179.3643 179.6515 -0.1059 179.6927 1.4911 0.5161 -177.6854 -89.7147 146.7446 31.5288 90.0338 -33.5069 -148.7227 -0.4533 179.4504 179.7915 -0.3048 79.9322 -100.0527 -156.8713 23.1438 -41.122 138.8931 -0.3735 179.9556 177.8331 -1.8379 179.728 -0.8734 -0.2869 179.1116 -179.6988 0.55 0.3162 -179.4349 0.5968 -179.747 -179.307 0.3493 -0.1716 -179.8264 179.4973 -0.1575 0.0393 179.9687 -179.3559 0.5735 -0.0973 179.9971 179.6554 -0.2502 -179.8417 0.1861 0.2287 -179.7435 179.8707 -0.1572 -0.2238 179.7484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 240 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 40 40 40 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= 14196 NPrTT= 71373 LenC2= 12686 LenP2D= 40532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.98D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00548 0.00614 0.00695 0.00882 0.01244 0.01477 0.01499 0.01991 0.02020 0.02067 0.02080 0.02096 0.02100 0.02109 0.02112 0.02123 0.02128 0.02131 0.02133 0.02137 0.02143 0.02152 0.02386 0.02581 0.02972 0.03095 0.04150 0.04686 0.04766 0.04989 0.05092 0.05402 0.05716 0.06057 0.06371 0.07408 0.07774 0.07870 0.07906 0.08147 0.08649 0.09416 0.10209 0.11637 0.11833 0.12357 0.13568 0.14777 0.15806 0.15986 0.15998 0.16000 0.16005 0.16013 0.16028 0.16049 0.16525 0.19426 0.20680 0.21672 0.21954 0.22024 0.22311 0.22975 0.23514 0.24143 0.24926 0.25118 0.25277 0.26307 0.28176 0.28204 0.28627 0.29505 0.30058 0.31611 0.31887 0.32031 0.32149 0.32674 0.32810 0.32812 0.32827 0.32917 0.32973 0.33077 0.33175 0.33249 0.33269 0.33789 0.34870 0.34888 0.34903 0.34931 0.34973 0.35048 0.35275 0.36995 0.37434 0.40875 0.41706 0.41840 0.42750 0.43381 0.45162 0.45491 0.45891 0.46070 0.46123 0.46230 0.48099 0.50400 0.57926 RFO step: Lambda=-9.06044728D-08. 1 2 3 0.00201063 0.00000303 0.00000000 0.00000117 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 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 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 3.45536 2.74610 2.80920 2.79713 2.68221 2.92254 2.90080 2.08691 2.09174 2.92376 2.09156 2.08839 2.08956 2.90650 2.09277 2.09201 2.08191 2.09589 2.68948 2.67545 2.88514 2.67375 2.89205 2.08929 2.08896 2.66875 2.06607 2.68352 2.67768 2.67009 2.07298 2.66933 2.07054 2.06946 2.66745 2.07002 2.67387 2.07230 2.66213 2.06759 2.65702 2.06724 1.98315 2.06992 1.94223 1.94427 1.91601 1.90075 1.87414 1.88419 1.91934 1.90856 1.91891 1.91492 1.92938 1.87209 1.95724 1.96609 1.81775 1.84939 1.90209 1.97310 1.92223 1.91691 1.93471 1.90720 1.90551 1.87654 1.94703 1.81643 1.89896 1.96150 1.93227 1.90339 2.01704 2.14738 2.11871 2.11770 2.05544 2.11005 1.99006 1.90276 1.89362 1.89909 1.90111 1.87383 2.08376 2.09427 2.10426 2.10961 2.10803 2.06551 2.12363 2.06899 2.09056 2.10020 2.08335 2.09956 2.08459 2.09729 2.10130 2.11486 2.08193 2.08639 2.11871 2.08885 2.07563 2.07343 2.11005 2.09970 2.06922 2.11040 2.10356 2.07837 2.08018 2.12463 -1.13889 0.94570 3.09017 -0.97314 -3.09217 1.16359 -1.28209 2.84937 0.72110 -2.81192 0.34068 0.93366 -1.17009 3.06199 3.05845 0.95470 -1.09640 -1.13864 3.04079 0.98970 -0.92609 1.22004 -2.98098 -3.07599 -0.92986 1.15231 1.17114 -2.96592 -0.88375 -0.95941 1.14190 -3.07011 1.14051 -3.04138 -0.97020 -3.08150 -0.98020 1.09098 0.97226 3.00477 -1.14521 -1.13488 0.89762 3.03083 3.10037 -1.15031 0.98289 0.01014 -3.13134 3.14092 -0.00056 3.13770 0.04120 0.00775 -3.08875 -1.66951 2.48777 0.45227 1.47197 -0.65393 -2.68944 -0.00621 3.13919 3.13549 -0.00230 0.99761 -2.15398 3.12554 -0.02605 -1.12002 2.01158 -0.00831 -3.13711 3.08793 -0.04087 3.13020 -0.01208 -0.00163 3.13928 -3.13054 0.01022 0.00130 -3.14112 0.00567 -3.13919 -3.13977 -0.00145 0.00176 -3.13655 3.13043 -0.00788 0.00055 3.13992 -3.14036 -0.00099 0.00011 -3.14050 -3.14066 0.00191 -3.14069 0.00093 0.00311 -3.13845 3.14037 -0.00125 -0.00220 3.13936 0.00008 -0.00003 -0.00001 -0.00003 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00007 0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00006 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00004 0.00004 0.00001 0.00000 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0.00014 0.00017 0.00004 0.00018 0.00022 0.00008 0.00018 0.00021 0.00008 -0.00020 -0.00020 -0.00013 -0.00025 -0.00024 -0.00018 -0.00019 -0.00019 -0.00012 -0.00029 0.00000 -0.00031 -0.00003 0.00000 0.00004 0.00003 0.00006 -0.00046 -0.00040 -0.00038 -0.00075 -0.00070 -0.00068 0.00006 -0.00002 0.00035 0.00026 0.00023 0.00010 0.00018 0.00005 0.00014 0.00001 -0.00007 0.00013 -0.00010 0.00010 -0.00025 -0.00019 -0.00013 -0.00007 -0.00004 0.00025 -0.00016 0.00012 -0.00010 -0.00015 -0.00001 -0.00006 0.00010 0.00015 -0.00010 -0.00005 0.00028 0.00019 0.00021 0.00013 0.00030 0.00022 0.00002 -0.00006 -0.00022 -0.00013 -0.00014 -0.00005 -0.00006 -0.00016 0.00002 -0.00007 0.00043 -0.00043 0.00002 0.00014 -0.00024 0.00003 0.00002 -0.00001 0.00001 0.00004 -0.00004 -0.00002 0.00003 -0.00009 0.00001 0.00002 0.00000 -0.00004 0.00022 0.00000 0.00000 -0.00014 0.00002 0.00001 -0.00002 0.00003 -0.00005 -0.00005 -0.00006 0.00002 -0.00002 -0.00010 -0.00001 -0.00001 0.00008 -0.00003 0.00005 -0.00002 -0.00008 -0.00004 -0.00010 -0.00006 0.00027 0.00015 -0.00019 0.00007 -0.00001 0.00008 0.00007 -0.00001 -0.00012 -0.00003 0.00011 0.00007 -0.00005 0.00003 0.00004 0.00001 0.00032 -0.00024 -0.00017 0.00003 0.00011 -0.00006 0.00000 0.00011 -0.00004 -0.00012 -0.00001 -0.00010 -0.00010 0.00000 0.00002 0.00018 0.00000 0.00010 -0.00009 -0.00012 0.00006 0.00006 -0.00029 0.00016 0.00001 0.00011 0.00013 -0.00011 0.00000 0.00009 -0.00009 -0.00009 0.00002 0.00007 -0.00004 0.00012 -0.00008 0.00003 0.00004 -0.00007 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 -0.00003 -0.00004 0.00007 -0.00024 0.00009 0.00014 -0.00014 0.00012 0.00003 -0.00001 -0.00029 0.00030 0.00019 -0.00008 0.00017 0.00051 0.00057 0.00046 0.00124 0.00136 0.00155 -0.00265 -0.00268 0.00039 0.00040 0.00032 0.00040 0.00041 0.00034 0.00043 0.00043 0.00036 -0.00031 -0.00042 -0.00076 -0.00032 -0.00043 -0.00077 -0.00039 -0.00049 -0.00083 -0.00016 0.00000 -0.00019 -0.00023 -0.00007 -0.00025 -0.00018 -0.00002 -0.00021 -0.00043 -0.00056 -0.00031 -0.00048 -0.00061 -0.00036 -0.00038 -0.00051 -0.00026 -0.00021 0.00007 -0.00018 0.00010 0.00002 0.00011 -0.00002 0.00008 -0.00154 -0.00160 -0.00156 -0.00184 -0.00190 -0.00185 -0.00007 -0.00021 0.00021 0.00007 -0.00160 -0.00179 -0.00152 -0.00170 -0.00152 -0.00171 -0.00010 0.00000 -0.00019 -0.00009 -0.00021 -0.00032 -0.00003 -0.00014 -0.00003 0.00015 -0.00021 -0.00003 -0.00004 -0.00009 0.00010 0.00005 0.00013 0.00018 0.00002 0.00007 0.00022 0.00013 0.00033 0.00024 0.00025 0.00018 0.00008 0.00000 -0.00034 -0.00018 -0.00025 -0.00009 0.00011 -0.00005 0.00018 0.00002 3.45579 2.74567 2.80922 2.79727 2.68197 2.92257 2.90082 2.08690 2.09174 2.92380 2.09152 2.08836 2.08959 2.90641 2.09278 2.09203 2.08191 2.09585 2.68970 2.67545 2.88514 2.67362 2.89207 2.08930 2.08894 2.66878 2.06603 2.68347 2.67762 2.67011 2.07296 2.66923 2.07054 2.06945 2.66753 2.06999 2.67391 2.07229 2.66205 2.06755 2.65692 2.06718 1.98343 2.07008 1.94203 1.94434 1.91601 1.90083 1.87421 1.88418 1.91922 1.90853 1.91901 1.91499 1.92933 1.87211 1.95728 1.96610 1.81807 1.84915 1.90193 1.97313 1.92234 1.91685 1.93472 1.90730 1.90548 1.87642 1.94702 1.81633 1.89886 1.96150 1.93229 1.90357 2.01704 2.14748 2.11861 2.11758 2.05550 2.11010 1.98977 1.90292 1.89362 1.89920 1.90124 1.87371 2.08376 2.09437 2.10416 2.10951 2.10805 2.06558 2.12359 2.06911 2.09048 2.10023 2.08339 2.09949 2.08463 2.09727 2.10128 2.11490 2.08191 2.08637 2.11868 2.08880 2.07571 2.07320 2.11015 2.09984 2.06908 2.11052 2.10358 2.07836 2.07989 2.12493 -1.13871 0.94562 3.09034 -0.97262 -3.09160 1.16405 -1.28085 2.85073 0.72265 -2.81457 0.33800 0.93405 -1.16970 3.06232 3.05886 0.95511 -1.09606 -1.13821 3.04123 0.99005 -0.92640 1.21962 -2.98173 -3.07632 -0.93029 1.15154 1.17075 -2.96641 -0.88458 -0.95956 1.14190 -3.07029 1.14028 -3.04144 -0.97045 -3.08168 -0.98022 1.09078 0.97183 3.00421 -1.14552 -1.13537 0.89701 3.03046 3.09999 -1.15082 0.98263 0.00993 -3.13127 3.14074 -0.00046 3.13772 0.04131 0.00773 -3.08868 -1.67106 2.48617 0.45071 1.47013 -0.65583 -2.69129 -0.00628 3.13898 3.13570 -0.00222 0.99601 -2.15577 3.12402 -0.02775 -1.12154 2.00987 -0.00841 -3.13710 3.08774 -0.04095 3.12999 -0.01240 -0.00166 3.13914 -3.13058 0.01037 0.00108 -3.14115 0.00564 -3.13928 -3.13967 -0.00140 0.00188 -3.13638 3.13045 -0.00781 0.00077 3.14005 -3.14003 -0.00075 0.00036 -3.14032 -3.14059 0.00191 -3.14103 0.00075 0.00287 -3.13854 3.14047 -0.00131 -0.00202 3.13938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000014 0.007366 0.002011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.748510e-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 1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 6 8 6 9 5 6 22 23 7 24 25 26 8 27 28 29 30 10 12 11 14 13 31 32 15 33 17 18 16 34 16 35 36 19 37 20 38 21 39 21 40 1.8285 1.4532 1.4866 1.4802 1.4194 1.5465 1.535 1.1043 1.1069 1.5472 1.1068 1.1051 1.1057 1.5381 1.1074 1.107 1.1017 1.1091 1.4232 1.4158 1.5267 1.4149 1.5304 1.1056 1.1054 1.4122 1.0933 1.4201 1.417 1.413 1.097 1.4125 1.0957 1.0951 1.4116 1.0954 1.4149 1.0966 1.4087 1.0941 1.406 1.0939 -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 = 0.0001|-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 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 6 6 5 5 5 6 6 22 4 4 4 7 7 24 2 2 2 3 3 4 5 5 5 8 8 27 2 2 2 7 7 29 3 3 10 9 9 11 10 10 10 13 13 31 9 9 15 11 11 17 10 10 16 12 12 16 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 1 1 19 2 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 10 10 10 11 11 11 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 8 9 6 22 23 22 23 23 7 24 25 24 25 25 3 4 26 4 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 12 12 11 14 14 13 31 32 31 32 32 15 33 33 17 18 18 16 34 34 16 35 35 15 36 36 19 37 37 20 38 38 21 39 39 21 40 40 19 20 20 113.6262 118.5979 111.2815 111.3985 109.7793 108.905 107.3801 107.9561 109.9703 109.3525 109.9453 109.7169 110.5454 107.2626 112.1413 112.6488 104.1492 105.9623 108.9818 113.0502 110.1356 109.8309 110.8509 109.2744 109.1777 107.518 111.5567 104.0735 108.8024 112.3856 110.7112 109.0562 115.568 123.0359 121.3931 121.3353 117.7679 120.8967 114.022 109.0204 108.4963 108.8101 108.9253 107.3624 119.3909 119.993 120.565 120.8715 120.7809 118.3452 121.675 118.5443 119.7804 120.3324 119.3673 120.2962 119.4382 120.1658 120.3957 121.1726 119.2859 119.5415 121.3929 119.6821 118.925 118.799 120.8971 120.3038 118.5576 120.9173 120.5251 119.082 119.1854 121.7326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 8 6 6 6 9 9 9 6 6 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 27 27 27 28 28 28 3 3 12 12 3 3 10 10 9 9 9 14 14 14 9 9 11 11 10 10 31 31 32 32 9 9 33 33 11 11 18 18 11 11 17 17 10 10 34 34 12 12 35 35 13 13 37 37 13 13 38 38 17 17 39 39 18 18 40 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 8 8 8 6 6 6 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 4 26 7 29 30 2 4 26 10 12 7 24 25 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-179.8955 -0.0832 0.1006 -179.7113 179.3603 -0.4515 0.0313 179.9042 -179.9293 -0.0565 0.0063 -179.9377 -179.9467 0.1093 -179.9481 0.0534 0.1783 -179.8202 179.9297 -0.0718 -0.1261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.64439999999985 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4.590625 2.884491 3.239601 4.205655 4.463080 4.823945 3.431956 4.980184 3.577171 4.963881 4.104094 6.220700 5.890316 6.136219 4.563755 1.781504 0.000000 9.173154 2.390794 2.747233 4.155132 4.947233 2.623288 4.797305 3.528453 2.178848 3.461217 4.749732 1.093319 5.534008 3.912697 2.181764 3.443205 5.306571 6.858471 6.467123 7.805224 7.613428 4.663717 4.560741 5.023811 5.997476 2.379544 5.180734 5.638184 3.847712 3.547423 5.521182 4.765984 0.000000 7.218905 6.505968 4.567927 6.880351 7.392502 5.861134 7.949281 7.021472 3.422361 2.165308 2.744991 3.917191 3.374641 1.096973 3.434474 2.177027 4.311681 3.762989 5.334382 4.900952 5.562023 6.644544 7.794326 6.725135 8.297024 5.881924 8.795230 8.462879 7.703261 6.290542 2.529877 3.744257 5.009565 0.000000 9.807119 4.870281 4.656507 6.507762 7.301889 4.989103 7.195320 5.827368 3.432502 3.945933 5.472678 2.170859 6.254327 3.436782 1.095685 2.181139 6.326825 7.297616 7.401747 8.257112 8.282248 6.815821 6.972509 7.184698 8.367749 4.599202 7.648949 7.930769 6.005529 5.587538 5.924023 5.918526 2.505877 4.344941 0.000000 8.941284 6.493591 5.333017 7.588032 8.279898 6.227613 8.485232 7.244842 3.915569 3.456886 4.738602 3.444170 5.427423 2.179629 2.181726 1.095111 5.932639 6.060277 6.928276 7.041765 7.411761 7.606094 8.296333 7.856277 9.307733 5.983804 9.162296 9.106072 7.644148 6.691043 4.802539 5.544499 4.351192 2.508095 2.519393 0.000000 4.970447 4.047267 2.592743 4.254647 3.820662 3.768842 4.149406 3.604958 2.933992 2.965872 2.764503 3.991916 2.176767 4.044034 4.847897 4.875360 1.095406 3.429386 2.171898 3.923954 3.421051 4.447675 5.302999 2.916369 4.691932 4.635229 5.216579 4.279481 4.412488 2.616920 3.824370 2.852895 4.446567 4.559651 5.781231 5.824121 0.000000 4.967016 7.786202 5.493148 7.299823 7.283281 6.946039 8.163574 7.781637 5.197488 3.928290 2.767012 6.363421 2.179282 4.194091 6.510595 5.565767 3.433684 1.096615 3.920309 2.169242 3.415896 6.836754 8.378296 6.296080 7.869544 7.388733 9.174811 8.356047 8.662001 6.894782 2.357413 3.473323 7.313727 3.600248 7.555378 6.060903 4.340462 0.000000 2.923519 6.062749 5.072212 6.342638 5.428506 6.082260 5.460029 5.135835 5.364676 5.187189 4.750997 6.249287 3.460456 5.954806 6.897954 6.770780 2.185334 3.917815 1.094121 3.445777 2.176490 6.595679 7.332764 4.467976 6.052034 7.038644 6.549087 5.059269 5.652025 4.093513 5.598772 4.982671 6.648529 6.190329 7.730681 7.531013 2.513515 5.014369 0.000000 2.927307 9.000838 7.012595 8.684574 8.242985 8.428337 8.904036 8.600573 6.868046 5.789579 4.750548 7.974446 3.462073 6.054849 8.150822 7.280993 3.922467 2.188461 3.447556 1.093936 2.176256 8.393990 9.790327 7.150356 8.750866 9.090411 9.994992 8.784356 9.356760 7.581666 4.716576 5.360659 8.826586 5.518241 9.131795 7.712444 5.017867 2.507499 4.344885 0.000000 0.3505194 0.1696889 0.1306708 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 71373 LenC2= 12453 LenP2D= 39455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.59D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 250 251 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1306.23133486329 -1306.33278938919 -0.101454525898 -1306.56121863688 -0.228429247689 -1306.56929951387 -0.008080876991 -1306.59186476118 -0.022565247314 -1306.59256633769 -0.000701576509 -1306.59262629359 -0.000059955901 -1306.59264473257 -0.000018438975 -1306.59267665642 -0.000031923847 -1306.59267676156 -0.000000105149 -1306.59267735108 -0.000000589515 -1306.59267771453 -0.000000363445 -1306.59267775280 -0.000000038276 -1306.59267775464 -0.000000001838 -1306.59267775474 -0.000000000101 -1306.59267775473 0.000000000012 -1306.59267775473 0.000000000003 -1306.59267775 17 1.302016151080e+03 -6.637103151569e+03 2.242214916092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.77952456e-01 -1.61787941e-01 4.72123613e-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 17 8 8 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 -0.026451657 -0.027813012 -0.025395002 0.024656648 0.005348144 -0.008510679 -0.004618874 -0.010630261 0.011364427 0.009784606 -0.001924575 0.011543493 -0.009182848 -0.003605667 0.002536719 -0.002378885 0.001555364 0.010323638 -0.000122759 -0.007834624 -0.006296481 0.001196229 -0.001217432 -0.009679125 -0.009091424 0.005069636 0.001540330 0.004756853 0.003750901 0.002103498 0.003575000 -0.002795157 0.019794902 0.010040002 -0.000327314 -0.002898671 0.001478035 0.002656208 0.008766538 -0.004230794 0.003846429 -0.000090005 0.005735388 0.006311231 -0.005083818 -0.005108232 0.009699828 -0.003393401 0.010211647 -0.002441469 0.001178812 -0.001048270 0.002960871 0.001150662 0.003567543 -0.003656959 -0.001814339 -0.006181190 0.003980953 -0.000408716 0.012270738 0.012721066 0.011570397 0.001503910 0.002363094 -0.002188234 -0.000071476 -0.000085436 -0.001849476 0.010396525 -0.005907430 0.000313653 0.000381267 0.000009677 0.000689473 -0.001314213 -0.002475990 0.004400399 0.000673931 0.001869435 0.000312843 -0.001436846 0.000682797 -0.001160977 -0.005937521 -0.004342040 -0.001954906 -0.003416623 -0.003804238 -0.003406308 -0.000726355 0.000434977 -0.004845783 -0.002903438 0.002848053 -0.005416993 0.001135761 -0.000724509 -0.000357098 -0.004157516 0.001267731 0.002236033 0.002551219 0.002373430 -0.002501006 -0.001588943 0.005161711 -0.001921373 -0.009511629 0.004848180 -0.000373725 -0.001544362 0.003855980 0.002590588 0.000619320 -0.003861285 -0.001783029 -0.003510768 -0.000168299 -0.001087263 0.027813012 0.007084372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1306.61069442743 -1306.61159153058 -0.000897103151 -1306.61159120700 0.000000323586 -1306.61159442338 -0.000003216380 -1306.61177029931 -0.000175875934 -1306.61177101208 -0.000000712772 -1306.61177073151 0.000000280572 -1306.61177123820 -0.000000506694 -1306.61177125559 -0.000000017386 -1306.61177125601 -0.000000000425 -1306.61177125615 -0.000000000135 -1306.61177125616 -0.000000000014 -1306.61177126 12 1.300975594945e+03 -6.512407452878e+03 2.180535548311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.696670 -18.792408 -18.774805 -10.006902 -9.962229 -9.962208 -9.947861 -9.920960 -9.917102 -9.916564 -9.915161 -9.913245 -9.909715 -9.907308 -9.905529 -9.905357 -9.904280 -9.904262 -9.903687 -9.901773 -9.900888 -9.175707 -7.001382 -6.987765 -6.987484 -0.983298 -0.929282 -0.804671 -0.778704 -0.758783 -0.733507 -0.712734 -0.703762 -0.685013 -0.669373 -0.663073 -0.611299 -0.593713 -0.587383 -0.560548 -0.549923 -0.538915 -0.520711 -0.502611 -0.478786 -0.457447 -0.455090 -0.434617 -0.430896 -0.422517 -0.416955 -0.410447 -0.402297 -0.390077 -0.388478 -0.384233 -0.379411 -0.373168 -0.365838 -0.346876 -0.346300 -0.340770 -0.338577 -0.334180 -0.331709 -0.316320 -0.312246 -0.305973 -0.301806 -0.297264 -0.293141 -0.281809 -0.277287 -0.263141 -0.257191 -0.234425 -0.224174 -0.221552 -0.210873 -0.197412 -0.047227 -0.042785 -0.035756 -0.025664 -0.009714 0.049000 0.052524 0.076572 0.085659 0.090680 0.098308 0.102107 0.107190 0.108412 0.115350 0.117012 0.127229 0.132544 0.135401 0.142565 0.145309 0.147798 0.149470 0.154880 0.156235 0.169592 0.172229 0.174924 0.177307 0.188573 0.192853 0.193818 0.202741 0.204632 0.212414 0.216541 0.221531 0.229633 0.238060 0.242803 0.248740 0.263255 0.269191 0.273067 0.278793 0.280396 0.293681 0.296385 0.304946 0.309604 0.314672 0.325990 0.327898 0.331201 0.336406 0.344273 0.350094 0.351502 0.356840 0.358968 0.364575 0.371453 0.373312 0.385977 0.388469 0.395454 0.396064 0.400366 0.405198 0.407409 0.413243 0.416960 0.421062 0.425652 0.428833 0.439148 0.442024 0.457069 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-0.00438 -0.05278 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 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 0.74383 1.22403 0.97450 1.01055 1.08628 0.92838 1.79377 1.79700 1.79684 0.22804 0.22813 0.22807 0.80866 0.84610 0.84490 0.79488 0.87086 0.86475 1.13240 0.85934 0.94681 0.90186 1.22609 1.15791 1.02776 0.42079 0.34896 0.21774 1.13232 0.85934 0.93718 0.93076 1.07034 1.07799 1.28350 0.25201 0.29983 0.46981 1.17426 0.81419 0.72426 0.63729 0.92183 0.85626 0.89743 0.18599 0.05188 0.16816 1.17428 0.81428 0.72249 0.62843 0.90976 0.88535 0.86558 0.16034 0.16131 0.08815 1.17461 0.81394 0.76314 0.54923 0.72683 0.95774 0.78149 0.09904 0.13195 0.06488 1.17428 0.81428 0.72499 0.61167 0.91776 0.87869 0.87008 0.19255 0.11292 0.08898 1.17443 0.81415 0.74605 0.61691 0.92319 0.77412 0.88059 0.18349 0.05990 0.13695 1.17445 0.81384 0.77075 0.36000 0.92593 0.75673 0.84879 -0.02987 0.01986 0.14451 1.17437 0.81393 0.75131 0.41072 0.87678 0.89566 0.81783 -0.11819 -0.05091 0.09652 1.17420 0.81412 0.71628 0.76015 0.90064 0.90952 0.89011 0.17403 0.19040 0.17689 1.17432 0.81406 0.74860 0.54349 0.91854 0.90038 0.81734 0.21334 0.01913 0.19970 1.17443 0.81397 0.75870 0.38355 0.90711 0.82004 0.84172 -0.20632 0.02632 -0.05008 1.17440 0.81403 0.75303 0.54493 0.90903 0.89311 0.80817 0.20527 0.06830 0.19850 1.17441 0.81411 0.75323 0.54718 0.89859 0.89563 0.80946 0.04986 0.08088 0.21513 1.17439 0.81417 0.75256 0.52575 0.88896 0.91237 0.81136 0.03059 0.15879 0.18085 1.17438 0.81397 0.75313 0.55998 0.94485 0.82361 0.84445 0.19211 0.13905 0.11301 1.17440 0.81404 0.75220 0.55939 0.91268 0.83854 0.85863 0.07568 0.23334 0.23103 1.17438 0.81408 0.75285 0.51956 0.89636 0.84987 0.87085 -0.07513 0.20684 0.20152 1.17438 0.81410 0.75337 0.51651 0.94855 0.82657 0.84126 0.17621 0.09378 0.05900 1.17451 0.81399 0.75040 0.65236 0.86033 0.82898 0.84067 -0.02505 0.12476 0.09311 0.51085 0.26694 0.51078 0.28049 0.51205 0.26246 0.51519 0.26104 0.51776 0.23536 0.51212 0.27844 0.51151 0.28179 0.51687 0.26016 0.51383 0.28262 0.51321 0.27176 0.50717 0.24742 0.51119 0.19509 0.51612 0.25076 0.51592 0.25759 0.51588 0.25833 0.51381 0.23566 0.51570 0.25166 0.51229 0.23776 0.51202 0.23554 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 Cl O O 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 -0.069561 -0.239661 -0.313066 -0.431556 -0.409978 -0.062844 -0.386190 -0.309774 0.215012 0.331987 -0.706352 -0.348914 0.530552 -0.368770 -0.238478 -0.249786 -0.358547 -0.449940 -0.211187 -0.203726 -0.114066 0.222208 0.208729 0.225491 0.223765 0.246883 0.209437 0.206703 0.222966 0.203551 0.215028 0.245411 0.293727 0.233118 0.226486 0.225793 0.250528 0.232639 0.249947 0.252438 0.00000 9.64004462e-01 -7.90002811e-02 6.63262329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4503 -0.2008 1.6858 2.9810 -134.7713 -124.4625 -129.0102 -13.7363 -6.5149 0.1246 -5.3567 4.9522 0.4045 -13.7363 -6.5149 0.1246 98.9309 77.2570 40.3553 53.7178 49.4343 61.1532 39.3588 14.5155 -3.6109 -5.5482 -6791.3072 -3233.0610 -991.0429 -470.5720 -455.7501 -359.9806 -231.9647 -351.4491 -144.3409 -1689.1722 -1281.8846 -719.0859 -89.4117 -162.3437 -122.3171 0 -1306.6117713 7.595E-9 2.927E-5 -3.9825581,3.6818402,0.3007179,-10.2125719,-4.8436632,0.0926345 C01 [X(C18H19Cl1O2)] 0.9640045 -0.0790003 0.6632623 @ -0.000063054 -0.000037104 -0.000035191 -0.000031939 -0.000036471 0.000039290 0.000038297 0.000055350 0.000005540 0.000011961 0.000010881 -0.000000171 -0.000019417 -0.000014628 -0.000001036 -0.000001420 0.000013827 -0.000067430 0.000005008 0.000048983 -0.000002454 -0.000014132 -0.000008195 -0.000031221 0.000051384 -0.000093855 0.000009435 -0.000063431 0.000072317 -0.000023468 0.000004254 -0.000022230 0.000034928 0.000014163 -0.000001756 -0.000008594 -0.000039847 0.000018449 -0.000031257 -0.000014576 -0.000048583 0.000016243 -0.000020441 0.000016058 0.000003943 0.000027287 -0.000012911 -0.000013118 0.000014667 0.000022128 0.000023935 0.000041052 0.000000378 0.000020213 -0.000017213 -0.000048851 -0.000044148 -0.000064313 -0.000034941 -0.000039186 0.000110399 0.000085782 0.000100008 0.000009406 -0.000002666 0.000002629 0.000002763 -0.000000187 -0.000003096 0.000012778 0.000003668 0.000006826 -0.000001323 0.000002274 -0.000008595 -0.000012109 0.000013088 0.000014327 -0.000000066 -0.000010251 -0.000002140 0.000003518 -0.000008192 0.000000142 0.000014525 -0.000002482 0.000003763 0.000005662 0.000002728 0.000009352 0.000009632 -0.000006904 0.000015356 0.000002381 0.000015515 0.000001139 -0.000010684 0.000002365 0.000001715 0.000003720 0.000008034 -0.000009459 -0.000010027 0.000004122 -0.000002756 -0.000004385 -0.000001853 -0.000004453 -0.000008937 0.000005901 0.000002288 0.000008468 -0.000001737 0.000001016 -0.000004540 -0.000001224 0.000015665 0.000010532 -0.000006828 0.000000022 283.64439999999985 AuxInfo=1/0/N:16,15,5,7,14,12,4,17,18,19,20,8,11,13,10,21,9,6,1,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:40ClOOCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s9;s11;s10;s12;s14s15;s13;s13;s17;s18;s1s19s20;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000258426 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H19ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.64439999999985 0 1 AuxInfo=1/0/N:16,15,5,7,14,12,4,17,18,19,20,8,11,13,10,21,9,6,1,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:40ClOOCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s9;s11;s10;s12;s14s15;s13;s13;s17;s18;s1s19s20;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29478.inp" -scrdir="/scratch/" chk=000258426-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 000258426 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 35 16 16 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 15.9949146 15.9949146 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 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 (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| 0.000250 0.000077 0.099534 0.026747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.684967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1724.2845684337 256 592 256 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 283.64439999999985 AuxInfo=1/0/N:16,15,5,7,14,12,4,17,18,19,20,8,11,13,10,21,9,6,1,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:40ClOOCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s9;s11;s10;s12;s14s15;s13;s13;s17;s18;s1s19s20;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.876709 0.000000 7.502971 2.433925 0.000000 8.892729 2.487173 2.407685 0.000000 8.018887 2.933671 2.993268 1.546543 0.000000 8.706434 1.453174 1.480176 1.535036 2.543898 0.000000 8.268715 2.501124 3.596873 2.533776 1.547188 2.934916 0.000000 8.039048 1.486563 2.994463 2.928077 2.529379 2.460304 1.538052 0.000000 7.598695 3.120715 1.419363 3.730798 4.385112 2.493342 4.788882 3.844531 0.000000 6.955293 4.486733 2.404943 4.731996 5.258781 3.743465 5.848230 5.016827 1.423210 0.000000 6.184157 5.209135 2.829889 4.802420 5.111361 4.265093 5.984232 5.492446 2.572253 1.526749 0.000000 8.567013 3.081549 2.492001 4.421455 5.186194 2.932280 5.261906 4.049002 1.415786 2.475720 3.878563 0.000000 4.653806 5.725820 3.582705 5.463009 5.338622 5.033088 6.064321 5.618499 3.481115 2.564268 1.530408 4.723045 0.000000 7.417032 5.481595 3.698017 6.039246 6.618166 4.904373 7.083329 6.083364 2.429764 1.414888 2.559559 2.820222 3.371383 0.000000 8.935464 4.432350 3.764017 5.806982 6.566792 4.333267 6.621289 5.334650 2.441593 2.850283 4.377018 1.412240 5.193528 2.440000 0.000000 8.408515 5.476163 4.238199 6.501728 7.188276 5.155112 7.428108 6.232010 2.820474 2.469386 3.867983 2.450426 4.642376 1.412951 1.412549 0.000000 4.111248 5.117433 3.417799 5.128441 4.683660 4.722352 5.144676 4.691625 3.566353 3.143961 2.566899 4.694029 1.420057 4.059503 5.345167 5.084084 0.000000 4.111696 7.140396 4.981085 6.783430 6.595060 6.431914 7.361351 6.977127 4.797052 3.684274 2.563098 5.981046 1.416966 4.139398 6.254781 5.463352 2.436195 0.000000 2.798574 6.128133 4.723849 6.218050 5.497164 5.919429 5.783760 5.426077 4.900801 4.477476 3.869988 5.914182 2.466609 5.216588 6.485833 6.183731 1.411553 2.823728 0.000000 2.797803 7.913328 5.966996 7.655393 7.211897 7.370829 7.839729 7.509265 5.869026 4.879362 3.871792 6.991868 2.469541 5.283102 7.263474 6.505085 2.828550 1.414950 2.458666 0.000000 1.828497 7.454797 5.836585 7.388642 6.715279 7.129135 7.128840 6.818780 5.886932 5.175627 4.355673 6.939963 2.825311 5.717755 7.342044 6.798598 2.427532 2.425103 1.408738 1.406036 0.000000 8.914948 3.420648 2.574539 1.104345 2.204007 2.162038 3.505958 3.919351 3.833740 4.581759 4.419136 4.723398 5.224487 5.911685 6.023679 6.534166 5.150219 6.451363 6.308551 7.421585 7.336729 0.000000 9.940051 2.773791 3.356605 1.106899 2.185316 2.143981 2.816191 3.345448 4.562293 5.665971 5.840786 5.020007 6.561092 6.907227 6.398873 7.231647 6.212140 7.884548 7.274481 8.761334 8.471024 1.788437 0.000000 6.962988 3.347496 2.704249 2.179743 1.106808 2.841535 2.185011 2.813971 4.039987 4.673496 4.325951 5.047123 4.359430 6.051445 6.346583 6.778157 3.674840 5.564428 4.459059 6.126461 5.635228 2.504350 3.094225 0.000000 8.484398 3.933429 3.983878 2.186127 1.105127 3.498752 2.194364 3.494739 5.398193 6.187735 5.866638 6.243214 6.055266 7.576469 7.625213 8.213843 5.442031 7.211080 6.144019 7.770173 7.278076 2.563771 2.501481 1.781090 0.000000 9.590877 2.029771 2.116206 2.215439 3.521939 1.105747 3.905616 3.361568 2.652447 3.911938 4.628451 2.760127 5.635691 4.893777 4.052526 4.965289 5.524471 7.003898 6.798452 8.060781 7.948202 2.583036 2.464014 3.884583 4.364819 0.000000 9.360486 2.790225 4.330102 2.818939 2.186956 3.339936 1.107448 2.171760 5.501203 6.668971 6.889205 5.808508 7.093053 7.878145 7.180694 8.113246 6.227378 8.410031 6.890714 8.930922 8.235761 3.844744 2.649343 3.099004 2.508980 4.111835 0.000000 7.814220 3.447598 4.357931 3.504422 2.199691 3.937630 1.107045 2.170212 5.507550 6.438232 6.447082 6.039178 6.269114 7.662070 7.341873 8.069534 5.183428 7.467795 5.555619 7.749617 6.883072 4.366554 3.839715 2.508997 2.564633 4.956161 1.786071 0.000000 8.573082 2.054288 3.960131 3.898959 3.504414 3.349235 2.206804 1.101700 4.602775 5.810687 6.424752 4.523851 6.489134 6.736163 5.690232 6.701016 5.481068 7.823218 6.078681 8.272155 7.485052 4.938851 4.121243 3.852240 4.361445 4.081034 2.489941 2.578717 0.000000 6.990750 2.121971 2.708451 3.360113 2.829828 2.766793 2.191409 1.109098 3.411761 4.383793 4.792292 3.796715 4.716259 5.426711 4.982555 5.692880 3.689016 6.035530 4.370659 6.492979 5.767380 4.165667 4.045114 2.662961 3.846954 3.733391 3.097690 2.495707 1.800479 0.000000 6.623327 6.184212 3.783177 5.641382 6.059755 5.150271 7.024689 6.563702 3.389630 2.157211 1.105602 4.576027 2.157691 2.717177 4.848070 4.095111 3.460180 2.617776 4.624184 4.031350 4.826074 5.108726 6.637023 5.293490 6.741220 5.363819 7.898595 7.507680 7.498567 5.891076 0.000000 6.619402 4.813613 2.398688 3.945989 4.304782 3.689287 5.370959 5.114361 2.671317 2.150297 1.105431 4.068631 2.159055 3.412256 4.844266 4.590626 2.884491 3.239601 4.205656 4.463081 4.823945 3.431955 4.980183 3.577171 4.963880 4.104093 6.220700 5.890316 6.136219 4.563754 1.781505 0.000000 9.173153 2.390794 2.747233 4.155131 4.947233 2.623288 4.797305 3.528453 2.178848 3.461217 4.749732 1.093318 5.534008 3.912696 2.181764 3.443205 5.306570 6.858470 6.467123 7.805224 7.613427 4.663717 4.560741 5.023811 5.997476 2.379544 5.180733 5.638184 3.847711 3.547423 5.521182 4.765984 0.000000 7.218905 6.505968 4.567927 6.880350 7.392502 5.861134 7.949281 7.021473 3.422361 2.165308 2.744992 3.917191 3.374641 1.096973 3.434475 2.177028 4.311681 3.762989 5.334382 4.900952 5.562023 6.644545 7.794326 6.725135 8.297024 5.881924 8.795230 8.462879 7.703261 6.290542 2.529877 3.744258 5.009565 0.000000 9.807118 4.870281 4.656507 6.507762 7.301890 4.989104 7.195320 5.827369 3.432502 3.945933 5.472677 2.170859 6.254327 3.436782 1.095684 2.181138 6.326825 7.297615 7.401747 8.257112 8.282247 6.815821 6.972509 7.184698 8.367749 4.599202 7.648949 7.930769 6.005529 5.587538 5.924023 5.918526 2.505877 4.344940 0.000000 8.941284 6.493591 5.333016 7.588031 8.279898 6.227612 8.485231 7.244842 3.915569 3.456885 4.738602 3.444170 5.427423 2.179629 2.181726 1.095110 5.932639 6.060276 6.928275 7.041765 7.411761 7.606094 8.296333 7.856277 9.307732 5.983803 9.162295 9.106071 7.644147 6.691042 4.802538 5.544499 4.351192 2.508095 2.519393 0.000000 4.970447 4.047267 2.592743 4.254647 3.820663 3.768843 4.149405 3.604958 2.933992 2.965872 2.764503 3.991917 2.176767 4.044034 4.847898 4.875360 1.095406 3.429385 2.171897 3.923954 3.421050 4.447675 5.302999 2.916369 4.691932 4.635229 5.216579 4.279481 4.412488 2.616920 3.824370 2.852895 4.446567 4.559651 5.781232 5.824120 0.000000 4.967016 7.786202 5.493148 7.299822 7.283281 6.946038 8.163573 7.781637 5.197488 3.928289 2.767012 6.363420 2.179282 4.194090 6.510595 5.565767 3.433684 1.096615 3.920308 2.169242 3.415896 6.836754 8.378296 6.296080 7.869544 7.388732 9.174811 8.356047 8.662001 6.894781 2.357413 3.473324 7.313727 3.600248 7.555378 6.060902 4.340461 0.000000 2.923519 6.062749 5.072213 6.342638 5.428507 6.082260 5.460029 5.135835 5.364676 5.187189 4.750997 6.249287 3.460455 5.954806 6.897954 6.770780 2.185334 3.917815 1.094121 3.445777 2.176489 6.595680 7.332765 4.467977 6.052035 7.038643 6.549088 5.059270 5.652025 4.093513 5.598772 4.982672 6.648529 6.190329 7.730680 7.531013 2.513515 5.014369 0.000000 2.927307 9.000838 7.012595 8.684573 8.242985 8.428337 8.904035 8.600572 6.868046 5.789579 4.750549 7.974446 3.462073 6.054849 8.150823 7.280993 3.922467 2.188462 3.447556 1.093935 2.176257 8.393990 9.790327 7.150357 8.750866 9.090411 9.994992 8.784356 9.356760 7.581665 4.716576 5.360660 8.826586 5.518241 9.131795 7.712444 5.017867 2.507500 4.344884 0.000000 C18H19ClO2 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 0 283.64439999999985 AuxInfo=1/0/N:16,15,5,7,14,12,4,17,18,19,20,8,11,13,10,21,9,6,1,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:40ClOOCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s9;s11;s10;s12;s14s15;s13;s13;s17;s18;s1s19s20;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3505194 0.1696889 0.1306709 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= 14196 NPrTT= 71373 LenC2= 12453 LenP2D= 39455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.59D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 252 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1306.27434985225 -1306.36395684434 -0.089606992093 -1306.57997896748 -0.216022123144 -1306.58859126178 -0.008612294298 -1306.61061483577 -0.022023573988 -1306.61145340722 -0.000838571454 -1306.61149634326 -0.000042936035 -1306.61150994874 -0.000013605488 -1306.61161890425 -0.000108955503 -1306.61161865157 0.000000252676 -1306.61161956391 -0.000000912341 -1306.61161993185 -0.000000367936 -1306.61161995578 -0.000000023936 -1306.61161995699 -0.000000001201 -1306.61161995715 -0.000000000167 -1306.61161995714 0.000000000012 -1306.61161995717 -0.000000000032 -1306.61161996 17 1.300976357044e+03 -6.512408348259e+03 2.180535802824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588821. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 3.81D+02 8.23D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 7.97D+01 1.36D+00. 120 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 4.55D-01 9.25D-02. 120 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 3.56D-04 2.77D-03. 79 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 6.70D-08 2.45D-05. 5 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 8.71D-12 2.34D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 2.90D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 567 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.011 5.173 214.809 -9.392 7.566 156.622 415.470 -3.709 366.725 -32.346 27.289 291.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4102.800S 2018-02-22T04:50:12.000+01:00 -100.69668 -18.79240 -18.77478 -10.00689 -9.96223 -9.96219 -9.94785 -9.92096 -9.91710 -9.91657 -9.91515 -9.91324 -9.90972 -9.90730 -9.90553 -9.90534 -9.90428 -9.90425 -9.90368 -9.90176 -9.90088 -9.17571 -7.00139 -6.98777 -6.98749 -0.98329 -0.92927 -0.80467 -0.77869 -0.75878 -0.73350 -0.71273 -0.70376 -0.68501 -0.66938 -0.66308 -0.61130 -0.59371 -0.58738 -0.56055 -0.54992 -0.53892 -0.52071 -0.50261 -0.47878 -0.45744 -0.45508 -0.43461 -0.43089 -0.42251 -0.41695 -0.41045 -0.40230 -0.39008 -0.38848 -0.38423 -0.37941 -0.37317 -0.36584 -0.34688 -0.34630 -0.34077 -0.33858 -0.33418 -0.33171 -0.31632 -0.31225 -0.30597 -0.30180 -0.29726 -0.29314 -0.28181 -0.27729 -0.26315 -0.25718 -0.23443 -0.22417 -0.22156 -0.21088 -0.19742 -0.04722 -0.04278 -0.03576 -0.02566 -0.00971 0.04902 0.05255 0.07657 0.08566 0.09070 0.09832 0.10212 0.10722 0.10842 0.11536 0.11701 0.12724 0.13255 0.13542 0.14257 0.14531 0.14782 0.14948 0.15489 0.15625 0.16961 0.17224 0.17492 0.17731 0.18858 0.19288 0.19384 0.20275 0.20464 0.21243 0.21655 0.22156 0.22965 0.23808 0.24283 0.24881 0.26329 0.26922 0.27308 0.27885 0.28039 0.29370 0.29640 0.30497 0.30961 0.31469 0.32601 0.32791 0.33122 0.33641 0.34428 0.35012 0.35153 0.35687 0.35897 0.36458 0.37147 0.37336 0.38601 0.38850 0.39548 0.39610 0.40040 0.40522 0.40742 0.41327 0.41697 0.42109 0.42569 0.42884 0.43915 0.44203 0.45710 0.46072 0.46955 0.47692 0.48501 0.50532 0.50946 0.51312 0.52035 0.52568 0.54669 0.56952 0.57463 0.59114 0.59985 0.61755 0.62553 0.63020 0.63893 0.65843 0.67232 0.68402 0.69487 0.69979 0.71812 0.74327 0.75377 0.75858 0.76465 0.79321 0.83673 0.86207 0.87455 0.88063 0.90025 0.90854 0.92296 0.92654 0.93915 0.95137 0.96919 0.97236 0.99132 0.99892 1.00215 1.02311 1.03008 1.04766 1.06270 1.06914 1.07860 1.10209 1.11485 1.12838 1.13860 1.15756 1.16516 1.16880 1.19689 1.20035 1.21076 1.23729 1.24758 1.28649 1.29798 1.33444 1.35790 1.37924 1.43268 1.46330 1.48381 1.50570 1.70092 1.90218 5.88090 5.91199 5.91671 8.80578 22.26329 22.36346 22.44031 22.51939 22.53324 22.55282 22.57146 22.58483 22.58594 22.63555 22.64546 22.65853 22.66333 22.68095 22.69854 22.70509 22.77806 22.79171 41.52331 41.60823 217.70648 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 Cl O O 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 -0.069576 -0.239831 -0.313331 -0.431477 -0.410098 -0.062703 -0.386284 -0.309359 0.215796 0.332268 -0.706165 -0.349824 0.530545 -0.368716 -0.238466 -0.249841 -0.358561 -0.449923 -0.211113 -0.203719 -0.114058 0.222182 0.208675 0.225487 0.223788 0.246885 0.209434 0.206717 0.222909 0.203369 0.214967 0.245356 0.293916 0.233074 0.226454 0.225804 0.250452 0.232626 0.249912 0.252428 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 Cl O O C C C C C C C C C C C C C C C C C C -0.069576 -0.239831 -0.313331 -0.000620 0.039177 0.184182 0.029868 0.116919 0.215796 0.332268 -0.245843 -0.055908 0.530545 -0.135642 -0.012012 -0.024037 -0.108109 -0.217297 0.038799 0.048709 -0.114058 0.00000 1.01377365e+00 -1.71778808e-01 5.63823808e-01 2.42011419e+02 5.17276204e+00 2.14809121e+02 -9.39229561e+00 7.56551060e+00 1.56622042e+02 -19.9929 -5.4412 0.0004 0.0015 0.0021 4.4733 12.6461 20.6150 23.7078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9619 20.0011 21.4926 47.3598 53.5793 81.2672 110.1604 127.9268 155.2825 190.0096 206.6780 242.3476 277.8099 291.7959 294.9702 347.7609 354.9998 382.2680 390.5966 409.3410 434.4288 460.2670 470.2139 486.1063 526.2123 533.4137 578.6891 603.3577 626.5987 634.1696 659.1415 709.5922 726.2613 760.2170 765.8809 775.3412 789.1495 806.5319 827.3389 828.1984 840.5520 849.2729 867.2203 882.5651 887.6133 919.7594 933.2606 944.1575 954.2050 964.1471 978.2783 999.7530 1009.2424 1018.1305 1044.5364 1052.0014 1071.5804 1086.7697 1104.8374 1109.0088 1117.0626 1168.2186 1171.7302 1176.4697 1180.7713 1182.5135 1190.4220 1197.2882 1225.3798 1250.6675 1269.4254 1289.4915 1294.4139 1307.4701 1310.2503 1332.7412 1343.9627 1347.9179 1352.2731 1364.1171 1375.0600 1384.9904 1396.2396 1437.0981 1447.8426 1457.3461 1461.9486 1462.4533 1475.6954 1476.7277 1484.2093 1586.1827 1594.1713 1598.4810 1606.1960 2981.3330 2986.9212 2997.1400 3000.0550 3002.5346 3031.3489 3046.7886 3055.3334 3059.2493 3073.0328 3089.1688 3120.3788 3127.8215 3135.3350 3142.3659 3157.9718 3165.7925 3169.2780 3173.4184 4.9366 4.3350 4.3720 4.4026 5.9295 4.2434 5.4896 4.2497 4.3947 4.0717 4.7414 3.4685 4.6945 6.0696 2.8805 2.2105 2.9346 4.4244 2.9557 2.8800 3.7736 3.8004 3.2079 3.2615 2.6850 3.4072 5.2904 6.3112 6.6903 4.5983 3.5910 3.5925 4.5280 1.3567 4.0154 3.2103 2.1166 2.9430 1.3679 1.7996 2.0416 2.6630 1.8271 2.2891 3.1736 1.7531 1.5639 1.3907 1.4834 1.3714 1.3153 4.4235 2.6214 2.5841 2.1110 1.9684 2.7115 2.0411 1.8807 1.5949 2.0290 1.4378 1.2762 1.1716 1.3505 1.1951 1.5196 2.8845 2.6238 1.2418 1.2043 1.3531 1.3576 1.4116 1.4624 1.1774 1.3845 1.5125 1.4290 1.2865 6.9696 6.5626 2.6066 2.2835 1.0898 1.0880 1.1655 1.1035 1.3467 1.6295 2.2503 7.5169 6.8289 6.2114 6.5218 1.0669 1.0595 1.0614 1.0592 1.0638 1.0868 1.0999 1.1018 1.1010 1.1024 1.0999 1.0875 1.0897 1.0893 1.0887 1.0959 1.0954 1.0964 1.0975 0.0003 0.0010 0.0012 0.0058 0.0100 0.0165 0.0393 0.0410 0.0624 0.0866 0.1193 0.1200 0.2135 0.3045 0.1477 0.1575 0.2179 0.3809 0.2657 0.2843 0.4196 0.4744 0.4179 0.4541 0.4380 0.5712 1.0438 1.3537 1.5477 1.0896 0.9192 1.0658 1.4072 0.4620 1.3877 1.1370 0.7766 1.1279 0.5516 0.7273 0.8499 1.1317 0.8096 1.0505 1.4732 0.8738 0.8025 0.7304 0.7958 0.7511 0.7416 2.6050 1.5732 1.5782 1.3570 1.2835 1.8344 1.4203 1.3526 1.1557 1.4917 1.1561 1.0323 0.9554 1.1094 0.9846 1.2688 2.4362 2.3212 1.1444 1.1434 1.3256 1.3402 1.4218 1.4792 1.2321 1.4734 1.6191 1.5396 1.4105 7.7643 7.4168 2.9940 2.7786 1.3459 1.3614 1.4677 1.3905 1.7278 2.0936 2.9207 11.1428 10.2252 9.3509 9.9132 5.5871 5.5694 5.6177 5.6166 5.6505 5.8841 6.0156 6.0598 6.0713 6.1340 6.1844 6.2384 6.2809 6.3089 6.3341 6.4391 6.4684 6.4885 6.5117 0.1231 0.1375 0.1663 0.7368 0.0182 1.1417 1.0126 0.9516 0.6593 6.5102 1.4473 0.6273 2.7443 0.3791 2.0713 4.1295 7.2829 4.3688 3.2186 0.0331 5.9775 13.1748 5.9441 13.3599 7.4901 1.5575 19.8073 3.5619 0.0557 11.1013 0.4878 1.1864 11.0840 92.8545 28.4144 7.7685 20.1406 28.4676 5.9811 12.1890 31.1325 12.7770 6.4765 36.5892 207.5947 16.2210 39.7735 2.5764 1.3282 0.0486 0.4278 34.6919 85.2518 39.3978 23.9285 9.0636 34.3505 17.0936 17.7831 68.3511 8.0227 38.5593 9.0777 2.2526 60.2788 3.5060 4.4991 23.1705 57.5353 1.9731 8.5570 0.4344 1.6753 10.2400 4.6856 11.0533 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