Gaussian 09 GINC-KIMIK2021 CBGUSER 000194831 EM64L-G09RevD.01 2-Nov-2017 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 301.7059999999998 0 1 AuxInfo=1/0/N:15,12,10,6,5,20,21,7,17,19,18,14,9,11,13,16,8,1,4,3,2/CRV:6.3,7.3,9.3,10.3,14.3,15.3,16.3,20.1/rA:47ClSO1NCCCCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2;s8;s6;s3s7s9;s10;s8;s2;s12;s1s13;s13;s4s14;s16;s17;s19s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s15;s17;s18;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31496.inp" -scrdir="/scratch/" chk=000194831.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 000194831 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 16 8 14 11 18 46 47 6 7 22 23 10 24 25 11 26 27 9 13 28 11 29 30 12 31 32 15 33 34 16 17 18 35 36 37 38 39 19 20 40 41 42 21 43 21 44 45 1.7289 1.8377 1.816 1.2091 1.495 1.0161 1.0153 1.5342 1.5323 1.1089 1.1082 1.5338 1.1095 1.1076 1.5157 1.1125 1.1079 1.5275 1.499 1.1227 1.5204 1.1103 1.1155 1.5354 1.1069 1.1068 1.5268 1.1087 1.1078 1.404 1.4078 1.5271 1.1062 1.1112 1.0954 1.0962 1.0959 1.3988 1.3953 1.0915 1.1144 1.1133 1.3955 1.0904 1.3997 1.0898 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 8 18 18 46 6 6 6 7 7 22 5 5 5 10 10 24 5 5 5 11 11 26 2 2 2 9 9 13 8 8 8 11 11 29 6 6 6 12 12 31 3 3 7 10 10 10 15 15 33 8 8 16 2 2 2 18 18 35 12 12 12 37 37 38 1 1 13 13 13 20 4 4 4 14 14 41 16 16 21 17 17 21 19 19 20 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 14 46 47 47 7 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 9 13 28 13 28 28 11 29 30 29 30 30 12 31 32 31 32 32 7 9 9 15 33 34 33 34 34 16 17 17 18 35 36 35 36 36 37 38 39 38 39 39 13 19 19 20 40 40 14 41 42 41 42 42 21 43 43 21 44 44 20 45 45 103.9192 110.5685 110.2951 106.9984 112.1986 109.7615 110.0254 108.8573 110.0888 105.6957 111.4102 110.0721 109.977 109.8491 110.0548 105.3022 112.8174 109.7621 110.1514 108.6916 109.7009 105.4436 105.4498 107.3713 109.6154 114.3627 107.8767 111.9127 111.5224 111.5547 110.2061 110.8521 107.5511 104.872 111.2718 110.0647 110.0711 109.7998 109.6555 105.834 121.5795 122.1268 116.2433 111.7471 109.7835 109.8541 109.8284 109.7371 105.7132 122.1124 120.6743 117.2095 109.6384 111.1969 107.1957 111.8242 110.6844 106.1576 111.7479 111.5985 111.144 107.3587 107.47 107.2861 120.7573 116.9443 122.2943 121.2024 119.3522 119.4447 108.1633 108.0688 113.073 110.2333 110.65 106.6133 119.2308 120.2401 120.5287 120.2882 119.8294 119.882 119.7588 120.0282 120.2129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 8 46 46 46 47 47 47 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 26 26 27 27 2 2 2 13 13 13 28 28 28 2 2 9 9 28 28 8 8 29 29 30 30 6 6 6 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 8 8 17 17 8 8 16 16 2 2 2 35 35 35 36 36 36 1 1 13 13 13 13 40 40 16 16 43 43 17 17 44 44 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 14 14 14 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 13 28 18 35 36 14 41 42 14 41 42 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 31 32 12 31 32 12 31 32 3 9 3 9 3 9 11 29 30 11 29 30 11 29 30 16 17 16 17 16 17 3 7 3 7 3 7 15 33 34 15 33 34 15 33 34 37 38 39 37 38 39 37 38 39 1 19 1 19 20 40 20 40 4 41 42 4 41 42 4 41 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 45 157.2725 -80.391 41.3854 93.523 -30.6538 -146.2773 69.3897 -171.2767 -53.5103 -172.4662 -53.1326 64.6338 179.4584 -58.43 57.1514 58.2915 -179.5969 -64.0155 -57.6144 64.4972 -179.9214 60.3938 -60.9783 -176.652 -177.9208 60.7071 -54.9666 -62.4975 176.1303 60.4566 177.1485 -60.901 55.3764 54.9082 176.8586 -66.8639 -60.5893 61.3611 177.6385 -119.4034 63.1281 2.5739 -174.8947 117.3918 -60.0767 -167.7526 67.6931 -48.3751 74.5248 -50.0295 -166.0977 -50.681 -175.2353 68.6965 105.6227 -73.6536 -137.7573 42.9664 -14.7071 166.0166 28.5156 -154.0309 153.4628 -29.0838 -92.4246 85.0289 179.9358 -57.9515 57.8899 57.8317 179.9445 -64.2141 -58.0508 64.0619 179.9033 59.9961 -60.2293 -179.9495 -62.0909 177.6837 57.9635 -177.8909 61.8838 -57.8364 -1.5135 179.2448 177.7865 -1.4552 -179.4994 0.8048 1.1899 -178.5059 178.1012 60.1437 -57.5371 -58.0886 -176.046 66.2731 60.0506 -57.9068 -175.5877 -178.5642 1.6539 0.7048 -179.0771 -0.1955 179.5939 179.5 -0.7106 0.3519 -179.7826 -179.8669 -0.0014 -0.5999 179.5349 179.6108 -0.2544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 282 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 47 47 47 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= 17391 NPrTT= 84772 LenC2= 15272 LenP2D= 46621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.00D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00137 0.00190 0.00255 0.00289 0.00322 0.00366 0.00387 0.00419 0.00548 0.00637 0.00853 0.01020 0.01559 0.01660 0.01928 0.02073 0.02101 0.02112 0.02125 0.02131 0.02146 0.02646 0.02872 0.03307 0.03419 0.03489 0.03545 0.03823 0.04437 0.04528 0.04703 0.04759 0.04797 0.04807 0.04839 0.04899 0.05149 0.05462 0.05492 0.05540 0.05550 0.05587 0.06029 0.08067 0.08325 0.08393 0.08394 0.08407 0.08676 0.08809 0.09483 0.11456 0.11687 0.12205 0.12239 0.12383 0.12546 0.12658 0.12839 0.13653 0.14525 0.15728 0.15783 0.15868 0.15984 0.15997 0.16003 0.16020 0.16093 0.16523 0.17696 0.18873 0.19457 0.20729 0.21511 0.21574 0.21919 0.21958 0.22079 0.22326 0.22752 0.23088 0.23320 0.23788 0.24756 0.25126 0.25274 0.27941 0.28743 0.28965 0.29123 0.29272 0.29450 0.29711 0.29916 0.30205 0.30634 0.31170 0.31874 0.31950 0.32086 0.32149 0.32378 0.32425 0.32486 0.32655 0.32670 0.32737 0.32786 0.32820 0.32846 0.32925 0.33033 0.33039 0.33118 0.33469 0.34005 0.34125 0.34209 0.34643 0.34732 0.34792 0.34884 0.35745 0.36905 0.41642 0.41786 0.43824 0.45058 0.45240 0.45698 0.45829 0.47817 0.88009 RFO step: Lambda=-3.10298341D-09. 1 2 0.00126800 0.00000036 0.00000015 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 3.46891 3.63142 3.58775 2.38127 2.78729 1.93469 1.93175 2.91905 2.95145 2.09409 2.09665 2.92019 2.09250 2.09647 2.88209 2.08793 2.09364 2.91674 2.87197 2.08128 2.90389 2.08974 2.09852 2.92117 2.09884 2.09881 2.91764 2.09604 2.09573 2.67625 2.68898 2.91258 2.08594 2.08314 2.09152 2.09109 2.08935 2.66423 2.66168 2.07085 2.08857 2.10264 2.66736 2.06704 2.67362 2.06980 2.06941 1.76786 1.99751 2.01581 1.96854 1.98641 1.91256 1.90806 1.88372 1.91382 1.85457 1.96645 1.91687 1.90724 1.90449 1.91314 1.85216 1.94449 1.91092 1.90037 1.89526 1.91234 1.89998 1.84763 1.96371 1.85552 1.97807 1.89405 1.91902 1.97536 1.95399 1.89395 1.91985 1.86860 1.84519 1.97159 1.91632 1.90523 1.90876 1.90172 1.85662 2.13094 2.11714 2.03510 1.97212 1.90038 1.90616 1.91372 1.91321 1.85450 2.15222 2.10272 2.02824 1.97672 1.87087 1.85124 1.94234 1.92638 1.89194 1.93647 1.93848 1.94637 1.87758 1.88136 1.88075 2.10626 2.03058 2.14628 2.13113 2.06528 2.08643 1.90235 1.89458 1.99437 1.89991 1.90654 1.86400 2.08070 2.09257 2.10992 2.09251 2.09383 2.09682 2.08718 2.08891 2.10706 2.80562 -1.30814 0.79340 1.61038 -0.53876 -2.55734 1.27523 -2.94095 -0.86297 -2.67811 -0.61110 1.46688 -3.11948 -0.99252 1.03255 1.05291 -3.10331 -1.07824 -0.97309 1.15388 -3.10424 1.13741 -0.95931 -3.03472 -3.01893 1.16753 -0.90788 -1.00583 -3.10255 1.10523 3.12306 -1.02453 1.00445 0.98911 3.12471 -1.12950 -1.03231 1.10329 3.13227 -1.72986 1.41149 0.37607 -2.76576 2.44929 -0.69255 -2.97859 1.12273 -0.90713 1.14416 -1.03771 -3.06756 -0.99285 3.10847 1.07861 1.92687 -1.21137 -2.26077 0.88419 -0.13768 3.00727 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2.08972 2.09852 2.92117 2.09884 2.09881 2.91766 2.09604 2.09572 2.67624 2.68899 2.91258 2.08594 2.08314 2.09151 2.09108 2.08935 2.66422 2.66168 2.07085 2.08857 2.10264 2.66737 2.06703 2.67361 2.06980 2.06941 1.76791 1.99759 2.01588 1.96859 1.98635 1.91256 1.90806 1.88376 1.91383 1.85458 1.96646 1.91684 1.90725 1.90447 1.91317 1.85215 1.94455 1.91092 1.90039 1.89522 1.91231 1.89997 1.84764 1.96364 1.85551 1.97808 1.89404 1.91908 1.97532 1.95397 1.89398 1.91987 1.86857 1.84524 1.97160 1.91631 1.90524 1.90877 1.90169 1.85663 2.13093 2.11710 2.03516 1.97211 1.90037 1.90617 1.91372 1.91321 1.85451 2.15222 2.10273 2.02823 1.97672 1.87088 1.85127 1.94236 1.92633 1.89194 1.93646 1.93849 1.94638 1.87758 1.88135 1.88075 2.10625 2.03058 2.14630 2.13114 2.06528 2.08642 1.90240 1.89457 1.99436 1.89989 1.90654 1.86400 2.08070 2.09258 2.10991 2.09251 2.09381 2.09684 2.08718 2.08890 2.10708 2.80555 -1.30823 0.79333 1.61029 -0.53888 -2.55748 1.27530 -2.94089 -0.86292 -2.67779 -0.61079 1.46718 -3.11953 -0.99260 1.03245 1.05285 -3.10340 -1.07836 -0.97316 1.15377 -3.10438 1.13713 -0.95957 -3.03498 -3.01923 1.16725 -0.90816 -1.00608 -3.10278 1.10499 3.12279 -1.02478 1.00420 0.98888 3.12449 -1.12971 -1.03253 1.10309 3.13207 -1.73039 1.41101 0.37555 -2.76623 2.44870 -0.69307 -2.97814 1.12318 -0.90673 1.14468 -1.03718 -3.06709 -0.99241 3.10891 1.07900 1.92702 -1.21118 -2.26064 0.88435 -0.13751 3.00748 0.41348 -2.72793 2.61365 -0.52776 -1.67258 1.46920 -3.12739 -0.99660 1.02148 1.01597 -3.13642 -1.11835 -1.00680 1.12400 -3.14111 1.04361 -1.04389 3.14114 -1.07968 3.11600 1.01785 -3.10920 1.08648 -1.01167 -0.03581 3.11791 3.10252 -0.02695 -3.12201 0.04818 0.02275 -3.09025 -3.11458 1.10495 -0.92438 -1.00536 -3.06901 1.18484 1.09604 -0.96761 -2.99695 -3.11780 0.02333 0.01215 -3.12990 -0.00410 -3.13746 3.10857 -0.02480 0.00802 3.14126 -3.13310 0.00013 -0.01188 3.13816 3.12147 -0.01167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.005592 0.001268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.142219e-08 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 16 8 14 11 18 46 47 6 7 22 23 10 24 25 11 26 27 9 13 28 11 29 30 12 31 32 15 33 34 16 17 18 35 36 37 38 39 19 20 40 41 42 21 43 21 44 45 1.8357 1.9217 1.8986 1.2601 1.475 1.0238 1.0222 1.5447 1.5618 1.1081 1.1095 1.5453 1.1073 1.1094 1.5251 1.1049 1.1079 1.5435 1.5198 1.1014 1.5367 1.1058 1.1105 1.5458 1.1107 1.1106 1.5439 1.1092 1.109 1.4162 1.4229 1.5413 1.1038 1.1023 1.1068 1.1066 1.1056 1.4098 1.4085 1.0958 1.1052 1.1127 1.4115 1.0938 1.4148 1.0953 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 8 18 18 46 6 6 6 7 7 22 5 5 5 10 10 24 5 5 5 11 11 26 2 2 2 9 9 13 8 8 8 11 11 29 6 6 6 12 12 31 3 3 7 10 10 10 15 15 33 8 8 16 2 2 2 18 18 35 12 12 12 37 37 38 1 1 13 13 13 20 4 4 4 14 14 41 16 16 21 17 17 21 19 19 20 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 14 46 47 47 7 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 9 13 28 13 28 28 11 29 30 29 30 30 12 31 32 31 32 32 7 9 9 15 33 34 33 34 34 16 17 17 18 35 36 35 36 36 37 38 39 38 39 39 13 19 19 20 40 40 14 41 42 41 42 42 21 43 43 21 44 44 20 45 45 101.2906 114.4489 115.4973 112.7891 113.8132 109.5818 109.3236 107.9291 109.6537 106.2591 112.6695 109.8283 109.2765 109.1191 109.615 106.1211 111.4113 109.4879 108.883 108.5906 109.569 108.861 105.8612 112.5122 106.3132 113.3349 108.5208 109.9518 113.1799 111.9556 108.5153 109.9991 107.063 105.7218 112.9636 109.7968 109.1618 109.3641 108.9604 106.3767 122.0941 121.3031 116.6028 112.9944 108.8836 109.2148 109.6481 109.6186 106.2553 123.3129 120.4772 116.2096 113.2576 107.1928 106.0684 111.2881 110.3733 108.4003 110.9518 111.0668 111.5185 107.5777 107.7938 107.7592 120.68 116.3436 122.973 122.1047 118.3319 119.5434 108.9967 108.5516 114.2689 108.8571 109.2365 106.7992 119.2153 119.8953 120.8895 119.8919 119.9673 120.1391 119.5867 119.6858 120.7257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 8 8 8 46 46 46 47 47 47 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 26 26 27 27 2 2 2 13 13 13 28 28 28 2 2 9 9 28 28 8 8 29 29 30 30 6 6 6 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 8 8 17 17 8 8 16 16 2 2 2 35 35 35 36 36 36 1 1 13 13 13 13 40 40 16 16 43 43 17 17 44 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 14 14 14 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 13 28 18 35 36 14 41 42 14 41 42 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 31 32 12 31 32 12 31 32 3 9 3 9 3 9 11 29 30 11 29 30 11 29 30 16 17 16 17 16 17 3 7 3 7 3 7 15 33 34 15 33 34 15 33 34 37 38 39 37 38 39 37 38 39 1 19 1 19 20 40 20 40 4 41 42 4 41 42 4 41 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 160.7501 -74.9511 45.4582 92.2682 -30.8684 -146.5249 73.0651 -168.5043 -49.4445 -153.4441 -35.0135 84.0463 -178.733 -56.867 59.1608 60.3275 -177.8065 -61.7788 -55.7538 66.1122 -177.8601 65.1689 -54.9644 -173.8764 -172.9721 66.8946 -52.0174 -57.6296 -177.7629 63.3251 178.938 -58.7011 57.5509 56.6716 179.0325 -64.7155 -59.1469 63.214 179.466 -99.1137 80.8724 21.5474 -158.4666 140.3337 -39.6802 -170.6606 64.3277 -51.9745 65.5556 -59.4561 -175.7584 -56.8861 178.1021 61.7999 110.4012 -69.4062 -129.5324 50.6602 -7.8885 172.304 23.6449 -156.3413 149.7069 -30.2793 -95.8782 84.1356 -179.1823 -57.0959 58.531 58.2151 -179.6986 -64.0717 -57.6813 64.405 -179.9681 59.8151 -59.7911 179.9949 -61.8415 178.5524 58.3383 -178.1245 62.2694 -57.9447 -2.0527 178.6406 177.7623 -1.5444 -178.8748 2.7619 1.3046 -177.0588 -178.4345 63.3267 -52.9465 -57.5867 -175.8255 67.9012 62.8161 -55.4227 -171.6959 -178.6387 1.3367 0.696 -179.3287 -0.2354 -179.7626 178.1087 -1.4185 0.4606 179.9821 -179.5145 0.0071 -0.6809 179.8027 178.8455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.7059999999998 AuxInfo=1/0/N:15,12,10,6,5,20,21,7,17,19,18,14,9,11,13,16,8,1,4,3,2/CRV:6.3,7.3,9.3,10.3,14.3,15.3,16.3,20.1/rA:47ClSO1NCCCCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2;s8;s6;s3s7s9;s10;s8;s2;s12;s1s13;s13;s4s14;s16;s17;s19s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s15;s17;s18;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.121404 0.000000 4.005269 4.527953 0.000000 4.137083 4.071602 7.251896 0.000000 6.376959 5.563413 3.465381 8.967447 0.000000 5.850692 5.928375 3.595002 8.780142 1.534169 0.000000 5.970654 5.256568 2.383025 8.731097 1.532256 2.545150 0.000000 3.092812 1.837709 2.815915 4.879518 4.275914 4.440602 3.861165 0.000000 4.407719 2.684369 2.393460 6.330038 3.139097 3.761305 2.578167 1.527454 0.000000 6.779364 6.710838 5.077431 9.383028 2.534624 1.533832 3.904901 5.446352 4.883584 0.000000 4.572526 4.082149 1.209103 7.340618 2.538999 3.049106 1.515723 2.519643 1.520374 4.464562 0.000000 6.731923 7.408914 5.739430 9.484265 3.898272 2.533541 5.078334 6.081225 5.847039 1.535388 5.386801 0.000000 2.728248 2.696091 3.404585 4.790532 4.301170 3.990872 4.326589 1.498955 2.543412 4.723769 3.184902 5.061855 0.000000 3.603748 1.816045 5.387276 2.447520 7.077838 7.209656 6.671187 2.877641 4.153593 8.013866 5.305324 8.461011 3.423696 0.000000 7.958940 8.437393 7.221125 10.355666 5.068979 3.894926 6.400473 7.301027 7.091894 2.534869 6.784924 1.526776 6.195291 9.497508 0.000000 1.728913 3.663365 3.895950 4.469960 5.294770 4.661248 5.272495 2.540820 3.750793 5.351055 4.069719 5.307661 1.404049 3.740429 6.435310 0.000000 4.011056 3.316111 4.223439 5.585759 3.912990 3.548678 4.420639 2.526226 3.007205 3.865201 3.691636 4.258668 1.407788 4.350627 5.185121 2.400169 0.000000 3.695876 2.737547 6.240519 1.494987 7.612601 7.507304 7.465613 3.639509 5.031515 8.079409 6.152310 8.310826 3.549180 1.527100 9.184486 3.565783 4.235409 0.000000 2.671566 4.822868 4.965586 5.043504 5.857486 4.924467 6.116824 3.834563 4.905021 5.277386 5.117244 4.861724 2.454872 4.840026 5.793522 1.398757 2.796102 4.284180 0.000000 4.500958 4.551360 5.222838 6.051435 4.631421 3.875046 5.389590 3.814014 4.349756 3.745609 4.813442 3.675682 2.442136 5.318478 4.349718 2.773308 1.395312 4.848206 2.417757 0.000000 3.976371 5.187331 5.540187 5.815626 5.562157 4.563048 6.162803 4.329479 5.143630 4.522647 5.427500 4.027332 2.830570 5.532548 4.712840 2.410472 2.424042 4.877056 1.395507 1.399680 0.000000 7.466433 6.556974 4.368055 10.051049 1.108921 2.175729 2.162379 5.351535 4.125741 2.767263 3.482279 4.208300 5.396450 8.129550 5.203721 6.380504 4.911908 8.677416 6.871569 5.520562 6.480825 0.000000 6.391675 4.953721 3.915869 8.493056 1.108186 2.178562 2.177693 3.963534 2.836847 2.765689 2.818792 4.178941 4.001258 6.585249 5.178330 5.175773 3.406977 7.070870 5.760007 4.222698 5.349474 1.767111 0.000000 4.769352 5.174345 3.074461 7.755035 2.180130 1.109479 2.787463 3.606016 3.259392 2.176976 2.690036 2.740138 2.989741 6.296630 4.171064 3.558814 2.724637 6.532845 3.866474 3.103069 3.657629 3.097362 2.549531 0.000000 6.138383 6.721846 3.636717 9.434594 2.177504 1.107599 2.775191 5.091101 4.424442 2.178202 3.379475 2.787804 4.695158 7.895618 4.203260 5.158032 4.463267 8.242986 5.386632 4.717978 5.174093 2.540368 3.096583 1.762480 0.000000 6.318464 6.174722 2.505981 9.442726 2.176732 2.803787 1.112491 4.642064 3.508195 4.216887 2.148450 5.238753 5.037423 7.453516 6.614510 5.778437 5.227774 8.255209 6.556366 6.069688 6.682244 2.502149 3.097319 3.152738 2.574007 0.000000 6.722436 5.429175 3.082180 9.162829 2.178247 3.502401 1.107860 4.310674 2.844222 4.707708 2.157991 6.008635 5.022895 6.946180 7.240631 6.089397 5.101526 7.874989 7.025064 6.177241 7.058639 2.468472 2.522376 3.814603 3.776913 1.766744 0.000000 2.563587 2.454120 2.496512 4.833011 4.873076 4.973539 4.170283 1.122650 2.155515 6.138760 2.670410 6.675601 2.182483 2.908346 7.991493 2.683545 3.456510 3.851225 4.074827 4.615434 4.864939 5.937793 4.763340 4.104966 5.424319 4.751851 4.632723 0.000000 5.111955 2.948812 3.251501 6.720524 2.712690 3.466440 2.673156 2.193608 1.110269 4.324184 2.178523 5.423075 2.764164 4.628828 6.521063 4.121983 2.671914 5.309333 5.076974 3.971950 5.012117 3.633375 2.063058 3.135399 4.328685 3.745846 2.870059 3.099221 0.000000 5.063574 2.746105 2.919029 6.586342 3.825276 4.699232 3.019040 2.180509 1.115539 5.836849 2.139828 6.894655 3.484565 4.223241 8.120213 4.652194 3.997529 5.343514 5.888648 5.374542 6.186513 4.665437 3.491190 4.313089 5.305486 3.916941 2.886958 2.553539 1.764341 0.000000 7.812423 7.579508 5.738411 10.435799 2.792037 2.177803 4.211568 6.343531 5.593038 1.106897 5.076435 2.175777 5.750064 8.974939 2.766535 6.428800 4.888815 9.105187 6.378817 4.807666 5.609564 2.564436 3.124977 3.095527 2.527108 4.403242 4.874944 7.026917 4.983842 6.446250 0.000000 6.820530 6.227005 5.400206 8.957572 2.748215 2.177813 4.187898 5.218522 4.697256 1.106802 4.629239 2.173853 4.476218 7.601037 2.765979 5.263475 3.377974 7.595807 5.205601 3.263163 4.298088 3.061418 2.515158 2.561857 3.095923 4.745783 4.858169 6.066409 3.947578 5.621158 1.766007 0.000000 5.816558 6.787041 5.421653 8.523979 4.175287 2.763255 5.187307 5.476795 5.509270 2.176949 5.175136 1.108743 4.296982 7.670793 2.169970 4.366329 3.573149 7.417453 3.792956 2.831581 2.965844 4.733166 4.353309 2.503641 3.120980 5.426739 6.173299 6.038397 5.183320 6.606627 3.093578 2.536820 0.000000 6.952334 8.047184 5.758839 10.066223 4.205763 2.763499 5.207723 6.558426 6.291783 2.177172 5.579643 1.107830 5.611889 9.034831 2.168116 5.716858 5.026185 8.957375 5.287968 4.525645 4.666680 4.429717 4.733788 3.047274 2.556970 5.130694 6.188249 7.003202 6.011844 7.323090 2.540607 3.092019 1.766890 0.000000 2.926716 2.444231 4.925251 2.703893 7.121859 7.178966 6.547312 2.854048 4.186929 8.127783 5.084065 8.510202 3.478190 1.106152 9.658649 3.537536 4.659835 2.193527 4.732698 5.617667 5.654026 8.194588 6.792523 6.224967 7.730078 7.198245 6.884522 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2.199083 4.040783 3.029057 2.781413 2.779949 4.224256 3.895965 6.784072 5.237121 4.933960 3.312571 7.216505 5.420676 3.976549 5.003781 1.774102 0.000000 4.936922 5.900010 2.823618 8.277121 2.184620 1.107301 2.829614 4.147749 3.732260 2.175996 2.781723 2.790977 3.528997 6.917761 4.229970 3.828690 3.441941 7.217205 4.044356 3.673433 3.964927 3.098455 2.555443 0.000000 6.435745 7.302063 3.599980 9.966581 2.179064 1.109402 2.839650 5.564586 4.785711 2.183973 3.523495 2.819014 5.206964 8.457989 4.260511 5.540785 5.097972 8.894243 5.755782 5.325169 5.646365 2.522243 3.094149 1.771746 0.000000 6.318737 6.266611 2.577466 9.564728 2.193512 2.813441 1.104887 4.715895 3.499041 4.265872 2.149711 5.293342 5.113110 7.599732 6.705192 5.793253 5.370715 8.449762 6.573656 6.198786 6.753095 2.548458 3.107763 3.111009 2.599778 0.000000 6.663492 5.354516 3.244701 9.142077 2.187880 3.537549 1.107908 4.237710 2.729228 4.755840 2.164582 6.084124 4.894776 6.972987 7.331481 5.941525 4.968934 7.885461 6.851409 6.014068 6.879575 2.442262 2.543151 3.856580 3.808851 1.799912 0.000000 2.607702 2.468759 2.640581 4.832037 5.033166 5.322324 4.278789 1.101365 2.162238 6.460700 2.777622 7.156863 2.159878 2.932077 8.431862 2.681833 3.455766 3.914539 4.087286 4.633505 4.887800 6.065361 4.828631 4.522890 5.857593 4.867011 4.656679 0.000000 5.217353 2.997868 3.282379 6.804522 3.000396 4.011372 2.690858 2.209419 1.105844 4.924741 2.178671 6.153700 2.844763 4.720115 7.249711 4.189831 2.819371 5.444825 5.171937 4.119933 5.141023 3.789620 2.388638 3.797592 4.809758 3.754495 2.634881 3.099165 0.000000 5.031364 2.826742 2.976039 6.690749 4.053491 5.029399 3.028242 2.168893 1.110491 6.237452 2.143825 7.370425 3.496797 4.354513 8.628818 4.626475 4.088277 5.500633 5.883527 5.460636 6.231707 4.807940 3.828241 4.711026 5.560997 3.809466 2.813337 2.490882 1.766802 0.000000 7.940953 8.089764 5.613824 10.794258 2.812548 2.187257 4.280183 6.677581 5.907349 1.110661 5.141128 2.182119 6.051128 9.416386 2.808100 6.568665 5.319571 9.587016 6.460090 5.166081 5.776453 2.606660 3.108269 3.096818 2.541999 4.487693 4.901597 7.308024 5.451209 6.770846 0.000000 6.774577 6.824990 5.134242 9.242214 2.793501 2.179032 4.250096 5.529550 5.064419 1.110645 4.641565 2.176865 4.668683 8.040174 2.797534 5.197257 3.744132 8.037954 4.995247 3.431290 4.149751 3.146462 2.542281 2.534169 3.097434 4.783758 4.911624 6.268701 4.552750 6.063644 1.778399 0.000000 6.143960 7.781608 5.184658 9.345053 4.226605 2.791422 5.274736 6.163211 6.077090 2.174779 5.307065 1.109179 5.057937 8.541805 2.183048 4.888854 4.616757 8.429148 4.298812 3.981772 3.790703 4.780269 4.409116 2.546526 3.130345 5.437490 6.251404 6.561031 5.991307 7.130620 3.092812 2.526953 0.000000 7.413826 8.918987 5.670171 10.885109 4.250672 2.807868 5.311822 7.218678 6.805491 2.178959 5.760193 1.109012 6.361149 9.853919 2.182544 6.330085 5.969686 9.920793 5.937071 5.546913 5.521592 4.455564 4.767504 3.114555 2.594067 5.192590 6.256704 7.568115 6.709145 7.751913 2.535583 3.092001 1.774496 0.000000 3.061301 2.462089 5.016455 2.707751 7.258920 7.516950 6.621900 2.831499 4.209883 8.459668 5.158576 9.041465 3.432886 1.103833 10.157490 3.561388 4.587732 2.197568 4.757146 5.570801 5.647358 8.288760 6.852554 6.644945 8.144795 7.268759 6.874925 2.413800 4.879306 4.298009 9.368381 8.079079 8.308940 9.573239 0.000000 4.814020 2.445044 6.366077 2.735119 8.172981 8.666198 7.557857 3.828756 4.975865 9.530846 6.229711 10.269229 4.566286 1.102349 11.292364 5.005054 5.396203 2.184871 6.107960 6.429912 6.748683 9.116593 7.607326 7.907677 9.388458 8.327359 7.582639 3.746475 5.405021 4.839541 10.359945 9.016902 9.614431 10.890335 1.789358 0.000000 8.129060 8.921707 7.239559 10.541045 5.298948 4.277236 6.722449 7.649495 7.479548 2.843235 7.015108 2.197915 6.471811 9.843582 1.106783 6.561094 5.515021 9.515196 5.803991 4.569673 4.738838 5.513880 5.152745 4.452007 4.820854 7.077096 7.469184 8.309069 7.036296 8.535643 3.171479 2.610582 2.547333 3.108633 9.862210 10.883863 0.000000 9.134335 9.934127 7.597509 11.936138 5.316266 4.287409 6.750477 8.527508 8.084991 2.844719 7.365455 2.199201 7.540315 11.008014 1.106556 7.702769 6.694316 10.866294 7.111999 5.990033 6.219704 5.230253 5.461783 4.801984 4.489249 6.888849 7.471674 9.130213 7.658533 9.062979 2.623774 3.161117 3.109935 2.551190 10.955229 12.032086 1.785822 0.000000 8.540612 10.045112 7.654771 11.451987 6.087677 4.775426 7.374951 8.560984 8.408767 3.539747 7.675980 2.204204 7.387225 10.837038 1.105638 7.221952 6.687340 10.551619 6.387795 5.768740 5.587525 6.283034 6.228270 4.914032 4.949126 7.481276 8.250617 9.044306 8.145824 9.457611 3.823991 3.814125 2.532779 2.529766 10.693629 11.911825 1.787543 1.786966 0.000000 4.999072 3.284597 4.424765 6.043244 3.813651 4.232115 4.266863 2.736246 2.851734 4.545377 3.693593 5.519250 2.169266 4.601648 6.300257 3.404400 1.095846 4.653786 3.909115 2.169537 3.434293 4.653639 2.879864 3.824521 5.279477 5.281860 4.537753 3.796118 2.236961 3.759400 5.262441 3.776168 5.192477 6.360826 4.958546 5.476419 5.800609 6.870407 7.130372 0.000000 5.116556 3.084035 7.095231 2.105792 8.227704 8.535565 8.077210 4.322001 5.592549 9.021991 6.863325 9.632852 4.279622 2.167525 10.374548 4.632673 4.591102 1.105222 5.259583 5.214061 5.529717 9.171996 7.455695 7.767658 9.432861 8.976321 8.225899 4.677850 5.670961 5.875349 9.888504 8.295978 8.939933 10.438063 3.095806 2.478651 9.768357 11.163136 10.946191 4.743314 0.000000 3.548669 3.000054 5.857060 2.182355 7.182618 7.237165 7.100569 3.375243 4.817662 7.733065 5.818463 8.177917 2.905081 2.177975 8.980188 2.937040 3.417509 1.112670 3.515654 3.921778 3.972409 8.206927 6.526403 6.360119 8.084409 7.912174 7.466383 3.663250 5.032181 5.354761 8.690338 7.099295 7.395515 8.936522 2.584225 3.093797 8.456805 9.840765 9.472727 3.936811 1.780560 0.000000 2.856061 5.944242 5.253834 5.436827 6.608411 5.782563 6.860444 4.756655 5.827285 6.055813 5.784951 5.729934 3.463221 5.612106 6.518550 2.172874 3.907389 5.083326 1.093828 3.441230 2.184967 7.644221 6.389213 4.731897 6.339759 7.279056 7.731290 4.762297 6.185083 6.759767 7.165405 5.795026 4.664505 6.283820 5.228145 6.675311 6.279964 7.570420 6.615934 5.002721 5.864593 4.101139 0.000000 5.727147 5.427925 5.865873 6.850843 4.884721 4.593796 5.851214 4.728394 5.078320 4.155092 5.449609 4.571407 3.463348 6.219274 4.851083 3.893392 2.173645 5.708420 3.437049 1.095293 2.181175 5.612370 4.094030 4.170040 5.642244 6.682972 6.386098 5.592482 4.578486 6.108398 4.963467 3.186664 4.136826 5.619654 6.509176 7.197876 4.075503 5.581206 5.509554 2.496063 5.789813 4.710037 4.351882 0.000000 4.939149 6.477700 6.205963 6.600584 6.207827 5.375483 6.987111 5.484424 6.236087 5.026129 6.304753 4.689338 3.964987 6.635444 4.980063 3.426453 3.440752 5.900726 2.173150 2.187267 1.095086 7.072319 5.758180 4.613374 6.164865 7.572234 7.783662 5.962471 6.147304 7.302914 6.038869 4.452681 3.795098 5.566096 6.625852 7.702689 4.403540 6.007221 5.160273 4.344560 6.296325 4.789824 2.515426 2.524307 0.000000 3.768024 4.572107 7.015984 1.023796 9.116427 9.059125 8.769156 4.947405 6.477399 9.719818 7.313595 9.984152 4.784720 2.821898 10.879806 4.297619 5.681501 2.115108 4.854442 6.121723 5.759858 10.191606 8.632384 8.066678 9.738300 9.409451 9.176058 4.673793 6.990497 6.796538 10.737444 9.235572 9.077212 10.603883 2.661073 3.240248 10.460751 11.818684 11.225359 6.300296 2.990718 2.493806 4.929387 7.004187 6.437105 0.000000 5.217580 4.965703 8.202312 1.022238 9.860872 9.896689 9.662734 5.782255 7.257846 10.387520 8.296701 10.713520 5.544881 3.349810 11.444255 5.289064 6.107105 2.125702 5.666291 6.438754 6.240608 10.889260 9.214302 8.972098 10.697273 10.428001 9.974789 5.778274 7.555011 7.575016 11.366420 9.746685 9.849912 11.456713 3.717011 3.533042 10.877416 12.360182 11.826529 6.575018 2.345909 2.704455 5.851304 7.129778 6.814662 1.704078 0.000000 0.3584184 0.1540188 0.1323540 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= 268 268 268 268 268 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 84772 LenC2= 15053 LenP2D= 45515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.11D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 264 264 266 266 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1649.71304442275 -1649.79683386840 -0.083789445653 -1650.15484686830 -0.358012999904 -1650.13745112386 0.017395744443 -1650.22662334022 -0.089172216358 -1650.22989739328 -0.003274053065 -1650.23012325067 -0.000225857385 -1650.23021901341 -0.000095762745 -1650.23022198183 -0.000002968422 -1650.23030562625 -0.000083644412 -1650.23030583222 -0.000000205976 -1650.23030587041 -0.000000038191 -1650.23030621959 -0.000000349173 -1650.23030623717 -0.000000017581 -1650.23030623835 -0.000000001181 -1650.23030623846 -0.000000000111 -1650.23030623855 -0.000000000091 -1650.23030624 17 1.644763842016e+03 -8.034448974920e+03 2.662854190572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04841602e+00 6.33896802e-01 7.07015307e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026773898 -0.011290823 -0.037893402 0.006990888 -0.023953659 0.029173097 0.017149047 0.010942576 -0.074820485 -0.006783599 -0.002728281 0.008101238 -0.004238443 -0.001566020 0.003912814 0.000970713 -0.000692742 0.001755730 -0.008329263 -0.013540266 -0.004811191 0.000940660 -0.007894147 -0.015127135 -0.001650195 -0.002297887 0.009987773 0.000930980 0.001582272 -0.005921654 -0.018360108 -0.014949481 0.062575219 0.000148045 0.001288409 -0.000944527 -0.007671824 -0.002690763 -0.006881471 0.019430754 0.005932772 -0.005779974 -0.002665619 0.005213131 -0.002264929 -0.018136009 0.008600647 0.020305581 -0.002094803 -0.001792033 0.004453402 0.012225906 0.009937818 -0.001510754 -0.000210932 0.006467863 -0.004450536 -0.004685903 0.001785928 0.010015246 -0.004132344 0.009706750 0.000209666 0.000174023 0.000462267 -0.000343229 -0.000767551 0.001021609 0.000543960 -0.001367546 0.000032721 0.001755070 -0.001631235 -0.001167067 -0.000051354 0.003418713 0.002950887 0.001364706 0.002697467 0.000127201 0.003027385 -0.003853724 0.004657028 0.011295196 0.002094147 -0.002037719 -0.004019358 -0.000239621 0.003394698 -0.002791830 -0.001944410 -0.000955322 -0.000203652 0.002184356 0.000863172 0.001243898 -0.000195665 -0.001390102 0.000839583 -0.000794763 -0.001278015 -0.000182602 -0.003304056 0.000382132 0.001367199 -0.003706621 0.004202841 -0.000026731 0.004303490 0.001106919 0.006043616 -0.005591560 -0.003304026 0.001674410 -0.001691154 0.006267745 -0.002497214 0.000336970 -0.000786329 0.001850133 -0.000163785 -0.003257039 -0.005320865 0.000109111 -0.002432150 0.001048245 0.001063896 0.001084698 -0.002300658 -0.002068601 0.001171583 0.003147711 -0.001458513 0.003872727 -0.000440840 -0.000341434 -0.004922493 -0.013480386 0.006136215 0.011869969 0.006373899 0.074820485 0.011327973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1650.25438139041 -1650.25438566291 -0.000004272500 -1650.25438563192 0.000000030994 -1650.25438568286 -0.000000050939 -1650.25438568852 -0.000000005659 -1650.25438568952 -0.000000001008 -1650.25438568962 -0.000000000097 -1650.25438568959 0.000000000027 -1650.25438569 8 1.643639677426e+03 -7.913471964452e+03 2.603297027673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704845 -88.070307 -18.756964 -13.969601 -9.991391 -9.970956 -9.942944 -9.935878 -9.924002 -9.922326 -9.920132 -9.919161 -9.918179 -9.917602 -9.913241 -9.907173 -9.905997 -9.887048 -9.886944 -9.886784 -9.879865 -9.183811 -7.670939 -7.009375 -6.995996 -6.995581 -5.694381 -5.689702 -5.679922 -0.952956 -0.815678 -0.795007 -0.764073 -0.750648 -0.734163 -0.705633 -0.692989 -0.682646 -0.672363 -0.650932 -0.620065 -0.588657 -0.579299 -0.554390 -0.539220 -0.530996 -0.516179 -0.512488 -0.479531 -0.465775 -0.446989 -0.442342 -0.427241 -0.417677 -0.413776 -0.408650 -0.404533 -0.401988 -0.390676 -0.387437 -0.385910 -0.374259 -0.365525 -0.363258 -0.353899 -0.345634 -0.342364 -0.339615 -0.334382 -0.327235 -0.323112 -0.316047 -0.315406 -0.307383 -0.301118 -0.297515 -0.291769 -0.287138 -0.282275 -0.274607 -0.273490 -0.270624 -0.265533 -0.236021 -0.223160 -0.199910 -0.187696 -0.171695 -0.068255 -0.060902 -0.049203 -0.019565 0.013259 0.022413 0.065051 0.074663 0.077310 0.084817 0.093160 0.094875 0.099868 0.109310 0.113904 0.118641 0.124243 0.124903 0.131038 0.134527 0.135693 0.140711 0.146136 0.150573 0.151268 0.154566 0.162113 0.166258 0.172276 0.176229 0.178334 0.180133 0.182352 0.190206 0.193721 0.194875 0.202032 0.208454 0.211774 0.213718 0.219872 0.222734 0.229271 0.234793 0.238629 0.247997 0.253028 0.257835 0.269467 0.273437 0.276887 0.281158 0.282951 0.297166 0.298640 0.304866 0.309849 0.321984 0.324896 0.327508 0.336665 0.344270 0.348470 0.353779 0.356781 0.358967 0.360820 0.373103 0.382940 0.389998 0.391264 0.397778 0.405736 0.408634 0.413339 0.424675 0.432959 0.442375 0.451987 0.454533 0.461948 0.472740 0.478094 0.484007 0.494498 0.497951 0.503024 0.507413 0.514262 0.519955 0.530491 0.540330 0.541902 0.549417 0.565487 0.573451 0.591697 0.600044 0.607265 0.618709 0.634859 0.651430 0.659498 0.669877 0.683278 0.699080 0.709960 0.727706 0.734080 0.752224 0.772452 0.790391 0.816441 0.817886 0.835996 0.858687 0.873580 0.877326 0.902614 0.910153 0.924445 0.928759 0.952279 0.960111 0.966300 0.977468 0.982330 0.994810 1.000448 1.005956 1.022016 1.029661 1.040540 1.050887 1.071470 1.075889 1.084186 1.085892 1.093634 1.108298 1.120695 1.140234 1.147660 1.157276 1.184484 1.190042 1.197324 1.212686 1.221058 1.230182 1.239010 1.258282 1.276331 1.329526 1.346999 1.363360 1.397564 1.420829 1.490145 1.520439 1.723903 5.170755 5.189962 5.302466 5.897537 5.913387 5.938117 7.452826 8.866623 22.296799 22.439806 22.508491 22.515374 22.533581 22.560356 22.586547 22.596394 22.628114 22.639865 22.647908 22.656889 22.668853 22.678303 22.682459 22.690780 22.773951 31.462864 41.553008 191.695568 217.774329 137.016846 121.096269 29.116696 22.050253 15.956539 15.955523 15.957845 15.954696 15.954579 15.956010 15.954286 15.955635 15.960115 15.955075 15.957125 15.955852 15.958347 15.959089 15.958155 15.957569 15.957744 21.398257 18.393277 20.479490 20.497345 20.497483 17.453252 17.460654 17.473435 2.632042 1.811588 1.772478 2.333269 1.548092 1.372589 1.421053 1.712149 1.549502 1.967213 1.460941 1.658346 1.630531 1.547838 1.542511 1.537300 1.410522 1.576797 1.196898 1.369758 1.287375 1.154357 1.189925 1.101664 1.481259 1.129258 1.278633 1.177796 1.267051 1.176880 1.441946 1.306857 1.184465 1.517523 1.180934 1.146873 1.339328 1.234372 1.280475 1.477919 1.231248 1.460297 1.463774 1.413186 1.519518 1.360312 1.398628 1.636925 1.172276 1.210352 1.975048 1.080885 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3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22402 0.97483 1.00978 1.08756 0.93543 1.79740 1.80231 1.78773 0.22805 0.22734 0.22862 0.85125 0.91740 0.73046 0.88432 0.94961 0.69048 0.74105 1.22733 0.97804 1.00816 1.07032 0.87137 1.78915 1.80656 1.79897 0.21275 0.21010 0.21161 0.57562 0.79771 0.69657 0.35745 0.84757 0.65113 1.13255 0.85912 0.97787 0.86736 1.29881 1.00110 1.06379 0.43155 0.34668 0.22129 1.15926 0.83129 0.82771 0.75330 1.08132 1.06986 0.93547 0.38110 0.37728 0.16354 1.17432 0.81421 0.72373 0.64079 0.89120 0.87330 0.88002 0.16309 0.08307 0.15188 1.17429 0.81423 0.72342 0.62396 0.90613 0.87281 0.88136 0.15276 0.08429 0.12642 1.17427 0.81414 0.72453 0.67825 0.87362 0.88482 0.92018 0.11269 0.14881 0.18277 1.17437 0.81401 0.70378 0.84351 0.81999 0.86220 0.91208 0.12607 0.13163 0.30651 1.17426 0.81409 0.72305 0.66436 0.87873 0.89348 0.90830 0.07957 0.18474 0.17880 1.17431 0.81422 0.72432 0.61860 0.89810 0.87415 0.87769 0.13599 0.07442 0.14541 1.17471 0.81380 0.79590 0.36283 0.89238 0.68898 0.84339 0.05530 0.12001 0.02458 1.17431 0.81428 0.72425 0.61069 0.90094 0.86867 0.88069 0.15456 0.08812 0.14277 1.17440 0.81387 0.75589 0.34713 0.80710 0.88954 0.88590 0.07081 -0.16200 -0.33058 1.17441 0.81413 0.72488 0.75673 0.86287 0.86231 0.89598 0.18733 0.12343 0.20480 1.17427 0.81436 0.72504 0.68413 0.90331 0.89532 0.89972 0.20784 0.19179 0.20063 1.17451 0.81380 0.74200 0.76949 0.81957 0.92652 0.78034 0.19289 0.12726 0.01770 1.17438 0.81400 0.75330 0.55046 0.79890 0.90833 0.90583 0.17841 0.11603 0.16446 1.17437 0.81432 0.73385 0.60270 0.87953 0.84663 0.88895 0.16261 0.07564 0.16339 1.17438 0.81407 0.75432 0.51816 0.80617 0.88902 0.92094 0.15772 0.06330 0.12863 1.17440 0.81414 0.75420 0.52864 0.80618 0.89205 0.91242 0.22044 0.02432 0.11995 1.17442 0.81416 0.75531 0.54236 0.80109 0.91560 0.88661 0.20414 0.14757 -0.00064 0.51350 0.26917 0.51484 0.28793 0.51332 0.25864 0.51290 0.29441 0.50851 0.25739 0.51092 0.27435 0.50653 0.17498 0.51099 0.25075 0.50209 0.23211 0.51337 0.30327 0.51373 0.30440 0.51339 0.28401 0.51401 0.28997 0.50923 0.23755 0.50860 0.22887 0.51108 0.28337 0.51094 0.27932 0.51128 0.27219 0.51532 0.24559 0.51516 0.26592 0.51429 0.26290 0.51167 0.23065 0.51519 0.25388 0.51473 0.24959 0.50113 0.22697 0.50198 0.22017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl S O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.070423 0.148529 -0.200117 -0.580127 -0.395611 -0.359665 -0.514081 -0.694140 -0.499384 -0.337226 0.228121 -0.359280 0.747950 -0.606871 -0.696406 -0.364086 -0.364097 -0.341991 -0.226707 -0.246742 -0.240600 0.217333 0.197234 0.228036 0.192688 0.234109 0.214735 0.318496 0.238256 0.265805 0.183360 0.181867 0.202592 0.196014 0.253222 0.262533 0.205551 0.209735 0.216529 0.239083 0.218922 0.222804 0.257679 0.230935 0.235685 0.271900 0.277852 0.00000 -7.63649656e-01 6.60294387e-01 1.06224791e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9410 1.6783 2.7000 3.7248 -144.9332 -129.4047 -148.7136 9.3745 -3.7922 -4.6865 -3.9160 11.6125 -7.6965 9.3745 -3.7922 -4.6865 -153.8700 34.6322 40.4125 -30.9778 35.4850 5.1477 -35.1102 26.5893 9.1563 7.8068 -8209.3621 -2596.1323 -1273.5685 276.6829 299.9563 102.3832 15.5641 188.7181 36.0614 -1650.5019 -1507.0363 -676.7825 31.1032 48.5660 17.3041 0 -1650.2543857 3.857E-9 4.836E-6 -2.9114769,8.6336016,-5.7221247,6.9696926,-2.8194243,-3.484265 C01 [X(C17H26Cl1N1O1S1)] -0.7636497 0.6602944 1.0622479 @ -0.000001443 0.000001908 -0.000001254 0.000011474 0.000003785 0.000002117 0.000000975 -0.000001919 0.000002734 -0.000015462 0.000011896 0.000002618 0.000006941 -0.000008175 0.000003893 -0.000008097 -0.000000094 -0.000002737 -0.000003683 0.000011513 0.000000030 -0.000023290 0.000003452 -0.000012810 0.000009541 -0.000001047 0.000000790 0.000004478 -0.000005123 0.000002117 -0.000003110 0.000002228 -0.000015664 0.000001970 -0.000000710 0.000004271 0.000008992 -0.000002265 -0.000004524 -0.000002308 -0.000004743 0.000000571 -0.000005288 -0.000002071 0.000006051 -0.000001929 0.000001204 0.000004940 -0.000001881 -0.000000323 0.000002873 0.000013451 0.000002082 -0.000012451 -0.000001817 0.000000169 0.000000538 0.000000231 0.000001927 0.000002834 -0.000000877 0.000000410 0.000004082 -0.000001329 -0.000000819 -0.000001827 0.000000631 -0.000003885 -0.000002067 -0.000000478 -0.000002067 0.000001649 0.000001270 0.000000197 -0.000001622 0.000001018 0.000001945 -0.000001195 0.000002886 -0.000003942 -0.000003462 0.000000451 0.000001471 -0.000000658 0.000001117 0.000000311 -0.000004832 0.000000305 0.000001035 -0.000005824 0.000003913 -0.000002326 0.000001547 -0.000000011 -0.000000324 0.000004659 -0.000002056 0.000000398 0.000001761 -0.000001123 -0.000001411 0.000004396 -0.000000333 0.000002859 -0.000001760 0.000003858 0.000004593 -0.000007048 -0.000000493 -0.000003015 0.000006884 0.000001092 -0.000001446 0.000004336 0.000000476 0.000000077 0.000008033 0.000002192 -0.000003447 0.000000685 -0.000000683 -0.000000493 -0.000002824 -0.000002090 0.000001231 -0.000001751 -0.000002513 0.000002932 0.000003401 0.000000139 -0.000003548 0.000001879 -0.000000690 0.000000058 0.000003288 0.000003420 0.000000775 0.000005180 0.000000159 -0.000005264 -0.000003845 301.7059999999998 AuxInfo=1/0/N:15,12,10,6,5,20,21,7,17,19,18,14,9,11,13,16,8,1,4,3,2/CRV:6.3,7.3,9.3,10.3,14.3,15.3,16.3,20.1/rA:47ClSO1NCCCCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2;s8;s6;s3s7s9;s10;s8;s2;s12;s1s13;s13;s4s14;s16;s17;s19s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s15;s17;s18;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000194831 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H26ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.7059999999998 0 1 AuxInfo=1/0/N:15,12,10,6,5,20,21,7,17,19,18,14,9,11,13,16,8,1,4,3,2/CRV:6.3,7.3,9.3,10.3,14.3,15.3,16.3,20.1/rA:47ClSO1NCCCCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2;s8;s6;s3s7s9;s10;s8;s2;s12;s1s13;s13;s4s14;s16;s17;s19s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s15;s17;s18;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19758.inp" -scrdir="/scratch/" chk=000194831-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 000194831 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000051 0.074515 0.025185 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.215069e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2016.2809118182 278 632 278 88 88 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.7059999999998 AuxInfo=1/0/N:15,12,10,6,5,20,21,7,17,19,18,14,9,11,13,16,8,1,4,3,2/CRV:6.3,7.3,9.3,10.3,14.3,15.3,16.3,20.1/rA:47ClSO1NCCCCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2;s8;s6;s3s7s9;s10;s8;s2;s12;s1s13;s13;s4s14;s16;s17;s19s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s15;s17;s18;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.412089 0.000000 3.793030 4.688421 0.000000 4.398245 4.186860 7.301770 0.000000 6.367163 5.856830 3.374881 9.135931 0.000000 6.004358 6.508278 3.444446 9.208393 1.544692 0.000000 5.952662 5.369029 2.440517 8.831907 1.561838 2.602611 0.000000 3.202841 1.921664 2.864886 4.926155 4.444994 4.861943 3.925588 0.000000 4.438588 2.774235 2.441597 6.414511 3.334025 4.140572 2.605068 1.543473 0.000000 6.903562 7.350593 4.889070 9.817513 2.571772 1.545300 3.978264 5.861937 5.280886 0.000000 4.519043 4.208743 1.260112 7.428145 2.550401 3.138152 1.525138 2.571158 1.536673 4.536122 0.000000 7.043529 8.275549 5.567016 10.195022 3.955041 2.577097 5.179331 6.686813 6.360410 1.545817 5.525094 0.000000 2.833422 2.870356 3.262631 4.832053 4.377624 4.390399 4.339764 1.519783 2.559369 5.104539 3.142562 5.710513 0.000000 3.867853 1.898555 5.551783 2.455819 7.341754 7.719924 6.826255 2.953965 4.273465 8.547206 5.461140 9.224192 3.513868 0.000000 8.224564 9.304330 7.042368 11.036160 5.147987 3.957421 6.519514 7.867897 7.597385 2.576428 6.915598 1.543949 6.771284 10.241752 0.000000 1.835670 3.901037 3.632273 4.610365 5.240447 4.865966 5.217740 2.584483 3.742524 5.516074 3.963265 5.750631 1.416209 3.911566 6.801604 0.000000 4.127745 3.462360 4.111096 5.566284 4.052436 4.097217 4.475968 2.555038 3.073731 4.431361 3.682406 5.140909 1.422949 4.396501 5.979035 2.410494 0.000000 4.080541 2.879397 6.372982 1.474971 7.874908 8.070029 7.633286 3.752532 5.176149 8.662024 6.309679 9.187590 3.693458 1.541269 10.031572 3.832567 4.302337 0.000000 2.766630 5.081430 4.649262 5.194703 5.741927 5.067665 6.039506 3.889081 4.909104 5.362696 4.989050 5.279384 2.483272 5.013284 6.114456 1.409849 2.813728 4.560299 0.000000 4.632151 4.741345 5.034697 6.062438 4.665784 4.323445 5.401177 3.862815 4.408947 4.221490 4.763143 4.598363 2.477703 5.397960 5.170962 2.798212 1.408499 4.958511 2.442557 0.000000 4.094347 5.429991 5.263440 5.901766 5.481400 4.807350 6.116049 4.389381 5.178090 4.726940 5.326406 4.668818 2.869930 5.667906 5.242150 2.433648 2.443735 5.080300 1.411506 1.414818 0.000000 7.469922 6.752325 4.330840 10.177047 1.108145 2.182076 2.175524 5.463451 4.236850 2.820961 3.485617 4.263070 5.449816 8.329691 5.295279 6.337885 5.016467 8.881800 6.784915 5.552027 6.423547 0.000000 6.261694 5.222708 3.761037 8.548364 1.109499 2.179745 2.199082 4.040783 3.029057 2.781414 2.779949 4.224257 3.895965 6.784072 5.237121 4.933961 3.312571 7.216505 5.420676 3.976550 5.003781 1.774102 0.000000 4.936923 5.900010 2.823618 8.277121 2.184619 1.107300 2.829614 4.147749 3.732260 2.175995 2.781723 2.790977 3.528997 6.917762 4.229969 3.828690 3.441941 7.217205 4.044356 3.673433 3.964926 3.098455 2.555444 0.000000 6.435745 7.302063 3.599980 9.966581 2.179063 1.109403 2.839650 5.564586 4.785711 2.183973 3.523495 2.819014 5.206964 8.457989 4.260510 5.540785 5.097973 8.894244 5.755781 5.325170 5.646365 2.522244 3.094150 1.771746 0.000000 6.318737 6.266611 2.577466 9.564728 2.193512 2.813441 1.104887 4.715895 3.499041 4.265873 2.149711 5.293343 5.113110 7.599733 6.705192 5.793254 5.370715 8.449762 6.573656 6.198786 6.753096 2.548457 3.107763 3.111009 2.599778 0.000000 6.663493 5.354517 3.244702 9.142077 2.187881 3.537549 1.107908 4.237710 2.729229 4.755840 2.164583 6.084125 4.894776 6.972988 7.331481 5.941526 4.968934 7.885461 6.851409 6.014068 6.879575 2.442261 2.543151 3.856580 3.808851 1.799912 0.000000 2.607702 2.468759 2.640581 4.832037 5.033166 5.322323 4.278788 1.101365 2.162239 6.460700 2.777621 7.156863 2.159878 2.932077 8.431862 2.681834 3.455766 3.914539 4.087286 4.633505 4.887800 6.065360 4.828631 4.522890 5.857593 4.867011 4.656679 0.000000 5.217353 2.997868 3.282379 6.804522 3.000397 4.011372 2.690858 2.209419 1.105843 4.924742 2.178671 6.153700 2.844763 4.720115 7.249711 4.189831 2.819371 5.444825 5.171937 4.119933 5.141023 3.789620 2.388638 3.797592 4.809758 3.754495 2.634881 3.099165 0.000000 5.031364 2.826742 2.976039 6.690749 4.053491 5.029399 3.028241 2.168893 1.110491 6.237452 2.143825 7.370425 3.496796 4.354513 8.628818 4.626476 4.088277 5.500633 5.883527 5.460636 6.231707 4.807940 3.828240 4.711027 5.560996 3.809466 2.813337 2.490881 1.766802 0.000000 7.940952 8.089764 5.613824 10.794258 2.812548 2.187256 4.280183 6.677581 5.907349 1.110660 5.141128 2.182119 6.051128 9.416386 2.808100 6.568665 5.319570 9.587017 6.460089 5.166081 5.776452 2.606661 3.108270 3.096818 2.541999 4.487693 4.901597 7.308024 5.451210 6.770846 0.000000 6.774577 6.824989 5.134242 9.242214 2.793501 2.179031 4.250096 5.529550 5.064419 1.110645 4.641565 2.176865 4.668683 8.040174 2.797534 5.197257 3.744132 8.037955 4.995247 3.431291 4.149751 3.146462 2.542281 2.534169 3.097434 4.783757 4.911624 6.268701 4.552750 6.063644 1.778398 0.000000 6.143960 7.781608 5.184658 9.345053 4.226605 2.791422 5.274736 6.163211 6.077090 2.174779 5.307065 1.109179 5.057937 8.541804 2.183048 4.888854 4.616757 8.429149 4.298812 3.981772 3.790702 4.780270 4.409117 2.546525 3.130345 5.437490 6.251404 6.561031 5.991308 7.130620 3.092812 2.526953 0.000000 7.413826 8.918987 5.670171 10.885109 4.250672 2.807869 5.311822 7.218678 6.805491 2.178959 5.760193 1.109012 6.361148 9.853919 2.182543 6.330085 5.969685 9.920794 5.937070 5.546913 5.521591 4.455564 4.767505 3.114554 2.594067 5.192590 6.256705 7.568115 6.709145 7.751913 2.535583 3.092000 1.774496 0.000000 3.061302 2.462088 5.016455 2.707751 7.258920 7.516950 6.621899 2.831499 4.209884 8.459669 5.158576 9.041465 3.432887 1.103833 10.157489 3.561388 4.587732 2.197568 4.757146 5.570801 5.647358 8.288760 6.852554 6.644946 8.144795 7.268760 6.874925 2.413800 4.879306 4.298009 9.368381 8.079080 8.308940 9.573239 0.000000 4.814021 2.445043 6.366076 2.735120 8.172981 8.666198 7.557857 3.828755 4.975865 9.530847 6.229711 10.269229 4.566286 1.102349 11.292364 5.005054 5.396203 2.184870 6.107960 6.429911 6.748683 9.116592 7.607325 7.907677 9.388458 8.327359 7.582639 3.746475 5.405020 4.839541 10.359945 9.016902 9.614431 10.890335 1.789358 0.000000 8.129059 8.921707 7.239559 10.541045 5.298948 4.277235 6.722449 7.649495 7.479547 2.843234 7.015108 2.197915 6.471811 9.843582 1.106783 6.561093 5.515021 9.515197 5.803991 4.569673 4.738838 5.513880 5.152745 4.452006 4.820854 7.077096 7.469184 8.309069 7.036296 8.535643 3.171478 2.610582 2.547332 3.108632 9.862210 10.883863 0.000000 9.134335 9.934127 7.597509 11.936138 5.316266 4.287409 6.750477 8.527508 8.084991 2.844719 7.365455 2.199201 7.540315 11.008014 1.106557 7.702769 6.694317 10.866295 7.111999 5.990033 6.219704 5.230254 5.461784 4.801984 4.489250 6.888849 7.471674 9.130213 7.658533 9.062979 2.623774 3.161117 3.109936 2.551189 10.955229 12.032086 1.785822 0.000000 8.540612 10.045112 7.654772 11.451987 6.087677 4.775427 7.374952 8.560985 8.408767 3.539747 7.675980 2.204203 7.387225 10.837038 1.105638 7.221952 6.687340 10.551620 6.387795 5.768741 5.587525 6.283035 6.228271 4.914032 4.949127 7.481276 8.250618 9.044306 8.145825 9.457611 3.823990 3.814125 2.532780 2.529766 10.693630 11.911825 1.787542 1.786965 0.000000 4.999072 3.284596 4.424764 6.043244 3.813651 4.232115 4.266863 2.736246 2.851734 4.545377 3.693593 5.519251 2.169265 4.601647 6.300258 3.404400 1.095845 4.653786 3.909114 2.169537 3.434293 4.653640 2.879864 3.824521 5.279477 5.281860 4.537753 3.796118 2.236962 3.759400 5.262442 3.776169 5.192477 6.360826 4.958546 5.476418 5.800609 6.870407 7.130373 0.000000 5.116556 3.084034 7.095231 2.105792 8.227704 8.535564 8.077210 4.322001 5.592548 9.021991 6.863324 9.632851 4.279622 2.167525 10.374548 4.632673 4.591102 1.105222 5.259583 5.214060 5.529717 9.171996 7.455695 7.767658 9.432860 8.976321 8.225899 4.677850 5.670961 5.875348 9.888503 8.295978 8.939932 10.438063 3.095806 2.478651 9.768356 11.163136 10.946191 4.743313 0.000000 3.548669 3.000054 5.857060 2.182355 7.182618 7.237164 7.100569 3.375243 4.817661 7.733065 5.818463 8.177917 2.905081 2.177975 8.980187 2.937040 3.417509 1.112671 3.515655 3.921778 3.972409 8.206926 6.526402 6.360119 8.084409 7.912174 7.466383 3.663250 5.032181 5.354761 8.690338 7.099295 7.395515 8.936521 2.584225 3.093797 8.456805 9.840765 9.472727 3.936810 1.780559 0.000000 2.856061 5.944241 5.253834 5.436827 6.608411 5.782563 6.860444 4.756655 5.827285 6.055813 5.784951 5.729934 3.463221 5.612106 6.518550 2.172874 3.907389 5.083326 1.093828 3.441230 2.184967 7.644221 6.389213 4.731897 6.339759 7.279056 7.731290 4.762297 6.185083 6.759767 7.165404 5.795026 4.664505 6.283820 5.228146 6.675311 6.279964 7.570420 6.615934 5.002721 5.864592 4.101139 0.000000 5.727148 5.427925 5.865874 6.850843 4.884721 4.593796 5.851214 4.728395 5.078320 4.155092 5.449610 4.571408 3.463349 6.219274 4.851084 3.893392 2.173646 5.708421 3.437050 1.095294 2.181176 5.612371 4.094030 4.170040 5.642245 6.682973 6.386099 5.592482 4.578487 6.108399 4.963467 3.186665 4.136826 5.619654 6.509176 7.197875 4.075504 5.581207 5.509555 2.496063 5.789813 4.710037 4.351882 0.000000 4.939148 6.477699 6.205962 6.600584 6.207826 5.375482 6.987111 5.484423 6.236087 5.026129 6.304752 4.689338 3.964986 6.635444 4.980063 3.426452 3.440752 5.900727 2.173149 2.187267 1.095085 7.072319 5.758181 4.613373 6.164865 7.572234 7.783662 5.962471 6.147304 7.302914 6.038869 4.452681 3.795097 5.566096 6.625852 7.702688 4.403540 6.007221 5.160274 4.344560 6.296324 4.789823 2.515425 2.524307 0.000000 3.768024 4.572106 7.015983 1.023797 9.116427 9.059124 8.769156 4.947405 6.477399 9.719818 7.313595 9.984152 4.784720 2.821897 10.879805 4.297619 5.681501 2.115108 4.854442 6.121723 5.759858 10.191606 8.632384 8.066678 9.738300 9.409452 9.176058 4.673793 6.990497 6.796538 10.737443 9.235572 9.077212 10.603883 2.661073 3.240249 10.460751 11.818684 11.225360 6.300295 2.990717 2.493806 4.929387 7.004187 6.437105 0.000000 5.217580 4.965703 8.202312 1.022237 9.860872 9.896689 9.662734 5.782255 7.257845 10.387520 8.296700 10.713520 5.544881 3.349809 11.444255 5.289064 6.107105 2.125702 5.666291 6.438753 6.240608 10.889259 9.214302 8.972098 10.697273 10.428001 9.974789 5.778274 7.555011 7.575016 11.366419 9.746685 9.849912 11.456712 3.717011 3.533042 10.877415 12.360182 11.826529 6.575017 2.345909 2.704455 5.851304 7.129778 6.814662 1.704078 0.000000 C17H26ClNOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.7059999999998 AuxInfo=1/0/N:15,12,10,6,5,20,21,7,17,19,18,14,9,11,13,16,8,1,4,3,2/CRV:6.3,7.3,9.3,10.3,14.3,15.3,16.3,20.1/rA:47ClSO1NCCCCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2;s8;s6;s3s7s9;s10;s8;s2;s12;s1s13;s13;s4s14;s16;s17;s19s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s15;s17;s18;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3584184 0.1540188 0.1323540 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= 17391 NPrTT= 84772 LenC2= 15053 LenP2D= 45515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.11D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 264 265 266 266 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1649.75477720121 -1649.79258131902 -0.037804117809 -1650.14554401994 -0.352962700917 -1650.01650633934 0.129037680592 -1650.24613535800 -0.229629018657 -1650.25323991530 -0.007104557299 -1650.25379150605 -0.000551590746 -1650.25408460658 -0.000293100531 -1650.25409167357 -0.000007066993 -1650.25440042664 -0.000308753069 -1650.25439989640 0.000000530238 -1650.25440099554 -0.000001099143 -1650.25440121859 -0.000000223046 -1650.25440129395 -0.000000075365 -1650.25440129719 -0.000000003239 -1650.25440129739 -0.000000000198 -1650.25440129743 -0.000000000038 -1650.25440129743 0.000000000002 -1650.25440130 18 1.643639481713e+03 -7.913471647971e+03 2.603296853143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874803. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 2.94D+02 7.17D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 6.36D+01 1.45D+00. 141 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 2.20D-01 4.05D-02. 141 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 6.26D-05 5.80D-04. 73 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 8.67D-09 7.14D-06. 4 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 6.13D-13 6.74D-08. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 3.79D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 644 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.384 11.239 216.321 14.479 -7.835 188.271 354.605 27.991 373.204 47.404 -37.074 398.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5395.800S Wed Nov 8 23:00:11 2017 -100.70485 -88.07030 -18.75697 -13.96959 -9.99141 -9.97096 -9.94295 -9.93588 -9.92400 -9.92233 -9.92013 -9.91916 -9.91818 -9.91762 -9.91324 -9.90718 -9.90600 -9.88705 -9.88694 -9.88678 -9.87986 -9.18382 -7.67093 -7.00938 -6.99600 -6.99559 -5.69438 -5.68970 -5.67992 -0.95296 -0.81568 -0.79500 -0.76408 -0.75065 -0.73416 -0.70564 -0.69299 -0.68265 -0.67236 -0.65093 -0.62007 -0.58866 -0.57930 -0.55439 -0.53922 -0.53100 -0.51618 -0.51249 -0.47954 -0.46578 -0.44699 -0.44235 -0.42724 -0.41768 -0.41378 -0.40865 -0.40454 -0.40199 -0.39068 -0.38744 -0.38591 -0.37426 -0.36553 -0.36326 -0.35390 -0.34564 -0.34236 -0.33962 -0.33439 -0.32724 -0.32311 -0.31605 -0.31540 -0.30739 -0.30112 -0.29751 -0.29177 -0.28714 -0.28228 -0.27461 -0.27349 -0.27063 -0.26553 -0.23602 -0.22316 -0.19992 -0.18769 -0.17169 -0.06827 -0.06091 -0.04920 -0.01957 0.01326 0.02241 0.06505 0.07467 0.07730 0.08482 0.09315 0.09487 0.09987 0.10931 0.11390 0.11863 0.12424 0.12490 0.13103 0.13452 0.13569 0.14071 0.14614 0.15057 0.15126 0.15456 0.16211 0.16625 0.17227 0.17622 0.17834 0.18012 0.18235 0.19021 0.19372 0.19487 0.20203 0.20845 0.21177 0.21372 0.21987 0.22273 0.22927 0.23479 0.23862 0.24799 0.25301 0.25783 0.26945 0.27344 0.27688 0.28116 0.28295 0.29716 0.29864 0.30484 0.30984 0.32197 0.32489 0.32751 0.33665 0.34427 0.34848 0.35376 0.35679 0.35898 0.36083 0.37309 0.38294 0.39000 0.39125 0.39777 0.40572 0.40862 0.41333 0.42466 0.43294 0.44237 0.45199 0.45453 0.46194 0.47274 0.47808 0.48400 0.49449 0.49793 0.50303 0.50742 0.51422 0.51993 0.53050 0.54032 0.54190 0.54941 0.56549 0.57345 0.59170 0.60005 0.60729 0.61870 0.63484 0.65143 0.65951 0.66987 0.68328 0.69908 0.70995 0.72771 0.73408 0.75221 0.77246 0.79038 0.81644 0.81788 0.83599 0.85868 0.87358 0.87733 0.90261 0.91014 0.92444 0.92876 0.95227 0.96012 0.96629 0.97745 0.98233 0.99482 1.00045 1.00596 1.02201 1.02966 1.04053 1.05088 1.07146 1.07588 1.08419 1.08589 1.09363 1.10829 1.12069 1.14023 1.14766 1.15727 1.18448 1.19004 1.19733 1.21268 1.22106 1.23018 1.23901 1.25827 1.27633 1.32953 1.34700 1.36336 1.39756 1.42084 1.49013 1.52042 1.72388 5.17073 5.18997 5.30244 5.89756 5.91338 5.93812 7.45284 8.86661 22.29680 22.43979 22.50849 22.51537 22.53358 22.56035 22.58654 22.59639 22.62811 22.63986 22.64790 22.65689 22.66885 22.67830 22.68246 22.69078 22.77395 31.46287 41.55300 191.69557 217.77432 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl S O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.070462 0.148625 -0.200044 -0.580114 -0.395549 -0.359643 -0.514163 -0.694465 -0.499361 -0.337257 0.227897 -0.359231 0.748093 -0.606817 -0.696404 -0.364044 -0.364187 -0.342028 -0.226672 -0.246736 -0.240634 0.217324 0.197237 0.228023 0.192677 0.234121 0.214781 0.318625 0.238308 0.265862 0.183362 0.181870 0.202585 0.196002 0.253190 0.262519 0.205554 0.209729 0.216520 0.239174 0.218931 0.222787 0.257663 0.230932 0.235681 0.271903 0.277837 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 S O N C C C C C C C C C C C C C C C C C -0.070462 0.148625 -0.200044 -0.030374 0.019011 0.061056 -0.065261 -0.375840 0.004810 0.027975 0.227897 0.039356 0.748093 -0.091109 -0.064601 -0.364044 -0.125013 0.099690 0.030991 -0.015804 -0.004953 0.00000 -8.24169247e-01 -5.98583089e-01 -1.05336862e+00 2.40384355e+02 1.12385383e+01 2.16321343e+02 1.44792907e+01 -7.83539921e+00 1.88271112e+02 -22.0634 -6.9277 -0.0023 -0.0015 0.0016 3.0821 8.6240 12.1232 16.3685 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.0802 8.4500 16.1102 23.9131 42.0857 45.7817 48.9874 61.1383 88.3307 99.2300 104.4966 110.1042 115.5225 132.6334 150.1617 162.8957 186.9817 205.3358 227.4851 228.2976 233.6107 255.8032 269.1703 299.6456 312.5865 357.7049 366.5689 382.6122 388.8824 442.3928 449.8852 471.0489 530.3177 551.1173 573.1949 573.8432 597.2164 659.8286 678.9028 691.1122 716.7498 734.2442 746.2326 759.2224 768.8362 776.0032 815.5189 849.6491 859.9269 868.7015 890.4585 930.1445 934.7783 948.8358 953.5061 984.3855 1000.0947 1002.9977 1011.0602 1020.4917 1030.4759 1040.2467 1062.6697 1074.0413 1080.6472 1088.8337 1103.2775 1108.2979 1124.3001 1153.6507 1164.8416 1173.0185 1188.4751 1199.9133 1204.1321 1212.4497 1223.8645 1249.9882 1257.0986 1272.1604 1278.7865 1284.7553 1291.6618 1294.3842 1300.6817 1306.1993 1315.4974 1343.3671 1348.8304 1358.1738 1370.0028 1383.0094 1389.3474 1425.8780 1437.7162 1443.3679 1453.8134 1460.6259 1461.2814 1462.3004 1470.5480 1477.4755 1478.5753 1482.1960 1486.1891 1572.8776 1601.4228 1625.7392 1637.2257 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