Gaussian 09 GINC-KIMIK2064 CBGUSER 000285296 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.20499999999987 0 1 AuxInfo=1/0/N:17,18,16,10,11,14,15,12,13,7,9,8,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:38SOO1O1NNCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s5;s6;s5;s5;s8;s8;s9s12;s9s13;s7;s10;s11;s7;s10;s10;s11;s11;s6;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27149.inp" -scrdir="/scratch/" chk=000285296.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285296 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 32 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 2 3 4 7 38 8 10 11 7 9 24 16 19 12 13 14 15 17 20 21 18 22 23 14 25 15 26 27 28 29 30 31 32 33 34 35 36 37 1.6842 1.4349 1.4377 1.7933 0.9762 1.4096 1.4865 1.4919 1.4889 1.4504 1.0297 1.5193 1.1256 1.4177 1.4196 1.4041 1.4072 1.5292 1.1153 1.1139 1.5292 1.1141 1.1127 1.391 1.0878 1.3882 1.0884 1.0891 1.094 1.0998 1.1007 1.1012 1.0957 1.0979 1.0957 1.0968 1.0979 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 8 8 10 7 7 9 1 1 1 6 6 16 5 5 12 6 6 14 5 5 5 17 17 20 5 5 5 18 18 22 8 8 14 8 8 15 9 9 12 9 9 13 7 7 7 29 29 30 10 10 10 32 32 33 11 11 11 35 35 36 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 7 4 7 7 38 10 11 11 9 24 24 6 16 19 16 19 19 12 13 13 14 15 15 17 20 21 20 21 21 18 22 23 22 23 23 14 25 25 15 26 26 12 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 104.8109 106.2755 102.1454 121.8234 108.5108 111.2432 114.5921 119.8406 119.6504 114.7448 114.1222 110.5759 111.1821 102.2174 109.7697 109.8981 114.976 110.9802 108.8007 120.8654 120.6048 118.3743 121.7769 118.4424 119.6351 113.7051 108.5422 107.7955 110.1717 110.3532 105.9493 109.8354 111.0264 109.9978 110.2169 109.8956 105.7985 120.6394 120.3414 119.016 120.706 120.3519 118.9418 120.3456 120.3531 119.2991 120.2929 119.7543 119.9504 111.1488 112.9422 111.8208 107.0062 106.3337 107.2215 112.0612 111.6448 111.152 106.868 107.4164 107.4379 111.5218 111.585 111.2147 106.4423 107.9593 107.8939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 2 2 3 3 3 4 4 4 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 9 9 9 24 24 24 7 7 24 24 1 1 1 6 6 6 19 19 19 5 5 13 13 5 5 12 12 6 6 15 15 6 6 14 14 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 8 8 25 25 8 8 26 26 1 1 1 1 1 1 1 1 1 1 1 1 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 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 38 38 38 6 16 19 6 16 19 6 16 19 12 13 12 13 17 20 21 17 20 21 18 22 23 18 22 23 1 16 19 1 16 19 14 15 14 15 29 30 31 29 30 31 29 30 31 14 25 14 25 15 26 15 26 12 27 12 27 13 28 13 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 27 9 27 9 28 9 28 166.5767 36.3816 -80.2934 51.8392 174.3126 -66.0637 162.1922 -75.3345 44.2893 -61.192 61.2813 -179.0949 -14.6277 169.9776 -166.4891 18.1163 -74.955 48.0357 162.3698 78.2185 -158.7909 -44.4568 -98.0482 24.1083 140.8701 108.7234 -129.12 -12.3583 -130.2702 110.872 -13.1414 103.5033 -15.3546 -139.368 -114.9978 69.406 10.9112 -164.6849 -177.5458 -57.2622 63.7881 -62.9953 57.2883 178.3386 62.1619 -177.5545 -56.5042 -174.6891 4.6418 0.806 -179.863 175.3681 -4.4218 -0.1393 -179.9291 -175.1366 4.3112 0.4082 179.856 175.9514 -3.4926 0.2584 -179.1856 -62.4635 57.3822 177.3317 175.4431 -64.7112 55.2382 58.7945 178.6402 -61.4104 -60.5099 58.3863 178.9181 176.8534 -64.2504 56.2815 60.6332 179.5294 -59.9387 -0.9464 179.6 179.7139 0.2603 -0.3869 179.056 179.4059 -1.1512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 228 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 10004 LenP2D= 31550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.25D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00313 0.00378 0.00381 0.00594 0.00640 0.00748 0.00861 0.00950 0.01260 0.01693 0.01765 0.01894 0.01970 0.02000 0.02049 0.02124 0.02133 0.02188 0.02352 0.02477 0.02678 0.03416 0.04127 0.04289 0.04695 0.05331 0.05383 0.05430 0.05543 0.05564 0.05583 0.05591 0.05677 0.06649 0.07036 0.07063 0.09360 0.09598 0.10031 0.10725 0.13016 0.13111 0.14321 0.14992 0.15184 0.15814 0.15980 0.15999 0.16003 0.16014 0.16044 0.16051 0.16066 0.16106 0.16311 0.16499 0.17049 0.18462 0.20151 0.21813 0.22112 0.22423 0.22956 0.23608 0.24352 0.25008 0.25248 0.26284 0.28880 0.29584 0.29732 0.31752 0.32090 0.32319 0.32415 0.32632 0.32981 0.33409 0.33729 0.33903 0.33956 0.34000 0.34049 0.34081 0.34167 0.34227 0.34310 0.34805 0.34888 0.35086 0.35333 0.37043 0.37581 0.38726 0.39447 0.41296 0.42859 0.43819 0.44287 0.45380 0.46046 0.47237 0.48445 0.51681 0.62064 0.71246 0.85858 RFO step: Lambda=-6.55003423D-08. 1 2 0.00052976 0.00000019 0.00000019 0.00000010 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 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 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 3.58598 3.43289 3.07093 5.53213 1.89375 2.65856 2.78431 2.78505 2.66077 2.69343 1.93131 2.88762 2.08622 2.70444 2.70375 2.67841 2.67988 2.92695 2.09155 2.09174 2.92644 2.09095 2.09184 2.65784 2.06659 2.65936 2.06662 2.07505 2.06993 2.08828 2.08900 2.08326 2.08838 2.08594 2.09084 2.08865 2.08589 2.09073 1.68270 1.78321 1.41522 1.92085 0.49056 1.57863 1.83454 2.11927 2.11978 2.04413 2.18538 2.03048 2.03446 2.34195 1.78164 1.35086 1.98561 1.94166 1.96879 2.12313 2.12503 2.03500 2.07933 2.14101 2.06276 1.98782 1.91177 1.88361 1.92107 1.90495 1.84912 1.98720 1.91266 1.88361 1.92090 1.90536 1.84862 2.11648 2.10540 2.06128 2.13012 2.10120 2.05184 2.11810 2.08972 2.07536 2.10355 2.10868 2.07057 1.92521 1.92940 1.91596 1.90044 1.90478 1.88744 1.93175 1.93863 1.93182 1.88037 1.88735 1.89215 1.93222 1.93836 1.93121 1.88140 1.88745 1.89145 2.19491 0.23726 1.78234 1.46385 -2.34948 -0.41226 -0.66977 1.80009 -2.54588 -3.03474 -0.56488 1.37234 0.10541 -3.04332 -3.03804 0.09642 -1.50595 0.65373 2.65925 1.63742 -2.48608 -0.48056 -1.50253 0.65717 2.66256 1.63729 -2.48620 -0.48081 -1.02173 2.84730 0.60059 1.83678 -0.57738 -2.82409 -3.05875 0.06914 0.36651 -2.78879 2.54001 -1.64034 0.44042 -1.11098 0.99187 3.07262 1.12185 -3.05849 -0.97774 -3.13106 0.01912 0.01732 -3.11569 -3.13332 0.00022 0.00148 3.13501 3.12262 -0.02098 -0.00588 3.13370 -3.10352 0.06808 0.02449 -3.08709 -1.04389 1.04411 -3.13619 3.08465 -1.11053 0.99235 1.06219 -3.13299 -1.03012 -1.04246 1.04698 -3.13481 3.08550 -1.10825 0.99315 1.06351 -3.13025 -1.02885 -0.01537 3.12822 3.11786 -0.02174 -0.02263 3.08959 3.12680 -0.04416 -0.00003 0.00003 0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00001 -0.00003 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-0.00006 -0.00008 -0.00010 -0.00009 -0.00010 -0.00012 0.00004 -0.00003 0.00004 -0.00003 0.00004 0.00021 0.00000 0.00017 3.58563 3.43315 3.07113 5.53255 1.89375 2.65853 2.78435 2.78509 2.66090 2.69341 1.93131 2.88771 2.08625 2.70445 2.70375 2.67843 2.67984 2.92690 2.09156 2.09173 2.92640 2.09094 2.09185 2.65784 2.06659 2.65940 2.06663 2.07506 2.06994 2.08825 2.08899 2.08325 2.08838 2.08596 2.09085 2.08866 2.08590 2.09073 1.68261 1.78325 1.41542 1.92092 0.49042 1.57864 1.83468 2.11928 2.11982 2.04408 2.18553 2.03050 2.03429 2.34169 1.78190 1.35102 1.98553 1.94162 1.96882 2.12312 2.12504 2.03501 2.07926 2.14108 2.06276 1.98777 1.91180 1.88358 1.92106 1.90503 1.84909 1.98714 1.91263 1.88361 1.92090 1.90548 1.84858 2.11647 2.10543 2.06125 2.13011 2.10121 2.05184 2.11811 2.08975 2.07533 2.10355 2.10876 2.07050 1.92544 1.92928 1.91607 1.90047 1.90465 1.88732 1.93180 1.93856 1.93189 1.88035 1.88733 1.89213 1.93226 1.93827 1.93128 1.88142 1.88743 1.89144 2.19442 0.23671 1.78183 1.46296 -2.35047 -0.41323 -0.67016 1.79960 -2.54635 -3.03560 -0.56583 1.37140 0.10582 -3.04290 -3.03830 0.09616 -1.50620 0.65346 2.65895 1.63781 -2.48571 -0.48022 -1.50198 0.65766 2.66298 1.63719 -2.48636 -0.48104 -1.02169 2.84737 0.60072 1.83674 -0.57738 -2.82403 -3.05883 0.06900 0.36647 -2.78889 2.54071 -1.63952 0.44108 -1.11046 0.99249 3.07309 1.12227 -3.05796 -0.97736 -3.13107 0.01911 0.01731 -3.11570 -3.13335 0.00022 0.00145 3.13502 3.12253 -0.02101 -0.00592 3.13373 -3.10347 0.06797 0.02448 -3.08727 -1.04386 1.04411 -3.13622 3.08468 -1.11053 0.99232 1.06221 -3.13300 -1.03015 -1.04260 1.04681 -3.13499 3.08544 -1.10833 0.99305 1.06342 -3.13035 -1.02897 -0.01532 3.12820 3.11789 -0.02177 -0.02260 3.08980 3.12680 -0.04399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.002423 0.000530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.660432e-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 1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 2 3 4 7 38 8 10 11 7 9 24 16 19 12 13 14 15 17 20 21 18 22 23 14 25 15 26 27 28 29 30 31 32 33 34 35 36 37 1.8976 1.8166 1.6251 2.9275 1.0021 1.4068 1.4734 1.4738 1.408 1.4253 1.022 1.5281 1.104 1.4311 1.4308 1.4174 1.4181 1.5489 1.1068 1.1069 1.5486 1.1065 1.107 1.4065 1.0936 1.4073 1.0936 1.0981 1.0954 1.1051 1.1055 1.1024 1.1051 1.1038 1.1064 1.1053 1.1038 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 8 8 10 7 7 9 1 1 1 6 6 16 5 5 12 6 6 14 5 5 5 17 17 20 5 5 5 18 18 22 8 8 14 8 8 15 9 9 12 9 9 13 7 7 7 29 29 30 10 10 10 32 32 33 11 11 11 35 35 36 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 7 4 7 7 38 10 11 11 9 24 24 6 16 19 16 19 19 12 13 13 14 15 15 17 20 21 20 21 21 18 22 23 22 23 23 14 25 25 15 26 26 12 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 96.4113 102.1703 81.086 110.0563 28.1072 90.4488 105.1116 121.4255 121.4545 117.12 125.2129 116.3382 116.5662 134.1836 102.0805 77.3983 113.7671 111.2488 112.8032 121.6463 121.7554 116.5971 119.1369 122.6711 118.1875 113.8937 109.5363 107.9226 110.069 109.1454 105.9468 113.8583 109.5871 107.9228 110.0593 109.1689 105.9179 121.2653 120.6304 118.1025 122.0469 120.3898 117.5617 121.3581 119.7324 118.9094 120.5247 120.8185 118.6351 110.3062 110.5463 109.7766 108.8873 109.1359 108.1423 110.6809 111.0756 110.685 107.7372 108.1371 108.4125 110.7083 111.0596 110.6504 107.7964 108.143 108.372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 7 2 2 2 3 3 3 4 4 4 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 9 9 9 24 24 24 7 7 24 24 1 1 1 6 6 6 19 19 19 5 5 13 13 5 5 12 12 6 6 15 15 6 6 14 14 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 8 8 25 25 8 8 26 1 1 1 1 1 1 1 1 1 1 1 1 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 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 2 2 2 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 38 38 38 6 16 19 6 16 19 6 16 19 12 13 12 13 17 20 21 17 20 21 18 22 23 18 22 23 1 16 19 1 16 19 14 15 14 15 29 30 31 29 30 31 29 30 31 14 25 14 25 15 26 15 26 12 27 12 27 13 28 13 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 27 9 27 9 28 9 125.759 13.5943 102.1208 83.8723 -134.6152 -23.6205 -38.3751 103.1374 -145.8679 -173.878 -32.3655 78.6292 6.0395 -174.3694 -174.0668 5.5243 -86.2848 37.456 152.3638 93.817 -142.4421 -27.5343 -86.0884 37.6532 152.5533 93.8097 -142.4487 -27.5486 -58.5407 163.1382 34.4112 105.2395 -33.0815 -161.8085 -175.2534 3.9614 20.9994 -159.7858 145.5317 -93.9843 25.2341 -63.6542 56.8298 176.0481 64.2773 -175.2387 -56.0203 -179.3965 1.0952 0.9923 -178.5159 -179.526 0.0124 0.0847 179.6231 178.9131 -1.2023 -0.337 179.5476 -177.8188 3.9008 1.403 -176.8773 -59.8104 59.8233 -179.6906 176.7374 -63.6288 56.8573 60.8589 -179.5074 -59.0212 -59.7284 59.9873 -179.6113 176.7861 -63.4982 56.9032 60.9344 -179.3499 -58.9485 -0.8804 179.2341 178.6399 -1.2456 -1.2968 177.0206 179.1523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.20499999999987 AuxInfo=1/0/N:17,18,16,10,11,14,15,12,13,7,9,8,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:38SOO1O1NNCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s5;s6;s5;s5;s8;s8;s9s12;s9s13;s7;s10;s11;s7;s10;s10;s11;s11;s6;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74096 1.22749 0.97538 1.00649 1.17436 0.33462 1.79983 1.80087 1.79812 0.20853 0.20711 0.20878 0.74229 0.76077 0.72785 0.39603 0.18351 0.45523 1.13236 0.85943 0.94020 0.94442 1.22330 1.13822 1.09119 0.47521 0.39804 0.40175 1.13253 0.85902 0.96066 1.01317 1.20075 1.00139 1.21274 0.41868 0.29074 0.45672 1.13253 0.85903 0.95844 1.01227 1.15067 1.05008 1.21369 0.39180 0.32806 0.46459 1.15918 0.83106 0.81250 0.75455 0.92790 1.08765 1.05103 0.03646 0.28304 0.22128 1.15935 0.83091 0.82791 0.80665 0.93759 0.92225 1.19038 0.14278 0.12639 0.47885 1.17433 0.81393 0.72555 0.70565 0.86419 0.88842 0.86296 0.11775 0.18587 0.06265 1.17439 0.81409 0.76667 0.30745 0.83906 0.86870 0.87256 -0.11692 -0.00805 -0.00517 1.17433 0.81406 0.75635 0.34633 0.80901 0.89292 0.88823 -0.11187 0.06267 -0.04819 1.17434 0.81427 0.73323 0.63839 0.87616 0.85515 0.89427 0.17013 0.10153 0.15394 1.17433 0.81427 0.73301 0.64154 0.92115 0.86560 0.84152 0.18621 0.06911 0.13244 1.17427 0.81409 0.74673 0.51075 0.92787 0.86607 0.85932 0.08414 0.18765 0.18510 1.17428 0.81404 0.74561 0.53305 0.92237 0.86588 0.86279 0.04447 0.20809 0.20317 1.17433 0.81401 0.74650 0.54917 0.92838 0.86096 0.85047 0.14090 0.21547 0.20118 1.17433 0.81396 0.74883 0.55939 0.93834 0.85736 0.84194 0.10955 0.18709 0.17743 1.17417 0.81432 0.72193 0.69192 0.92969 0.94707 0.86121 0.19788 0.22788 0.11517 1.17421 0.81437 0.72702 0.67001 0.93125 0.88251 0.91323 0.23133 0.14204 0.19006 1.17423 0.81433 0.72833 0.66820 0.93061 0.86715 0.92282 0.24179 0.11199 0.21426 0.49461 0.18554 0.51392 0.27036 0.51324 0.26369 0.51328 0.26784 0.51416 0.26521 0.50054 0.20988 0.52044 0.24996 0.51988 0.24402 0.51932 0.25668 0.51204 0.20586 0.50683 0.24614 0.50629 0.24491 0.50565 0.22848 0.51434 0.26479 0.51238 0.24153 0.51265 0.26666 0.51291 0.26416 0.51298 0.24624 0.51401 0.27284 0.47393 0.12536 7.5222 -2.5473 -2.9765 8.4812 -133.1097 -121.5027 -111.0832 9.5563 15.9340 1.2399 -11.2111 0.3958 10.8153 9.5563 15.9340 1.2399 324.5869 -99.1940 -43.5331 52.1191 -71.7613 -72.0769 8.8615 -35.1252 -26.9983 23.3142 -9052.6080 -1104.5649 -776.6739 405.9456 334.3495 327.1633 -176.2076 53.3190 -191.1607 -1725.8507 -1472.2152 -307.5087 -69.3757 56.2753 102.9322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20499999999987 AuxInfo=1/0/N:17,18,16,10,11,14,15,12,13,7,9,8,6,5,2,4,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,16.1,18.3/rA:38S3OOO1NNCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s3s6;s5;s6;s5;s5;s8;s8;s9s12;s9s13;s7;s10;s11;s7;s10;s10;s11;s11;s6;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.897621 0.000000 1.816608 2.769640 0.000000 1.625067 2.746276 2.822361 0.000000 7.926874 6.846045 6.980287 9.127373 0.000000 4.037113 4.146860 2.390962 4.722446 5.718116 0.000000 2.927477 3.232569 1.577458 3.359389 6.653799 1.408018 0.000000 6.724539 5.780407 5.658206 7.883173 1.406847 4.311369 5.271049 0.000000 4.630999 4.260900 3.181487 5.574085 4.293724 1.425301 2.515623 2.886882 0.000000 9.208780 8.232055 8.105559 10.395115 1.473392 6.598682 7.694029 2.512292 5.217016 0.000000 8.162670 6.868674 7.517836 9.391097 1.473788 6.616147 7.339633 2.512996 5.215258 2.514495 0.000000 6.884750 6.265261 5.508750 7.968291 2.477920 3.750492 4.972407 1.431129 2.462064 2.929097 3.831181 0.000000 5.514122 4.405323 4.692223 6.662276 2.478914 3.773479 4.408394 1.430762 2.453322 3.831282 2.931608 2.434891 0.000000 5.984041 5.637784 4.437375 6.951517 3.763600 2.451038 3.776716 2.472975 1.417351 4.334160 4.984545 1.406466 2.802804 0.000000 4.336217 3.460919 3.368999 5.407938 3.771163 2.494956 3.004124 2.482790 1.418133 4.993782 4.337634 2.819556 1.407273 2.432871 0.000000 3.574566 4.289950 2.500443 3.376267 8.045841 2.460025 1.528065 6.650473 3.811406 8.994027 8.802787 6.180419 5.878968 4.869863 4.488610 0.000000 9.673248 8.912701 8.497673 10.981090 2.533493 7.120197 8.286287 3.355496 5.799144 1.548875 3.414773 3.482179 4.663758 4.803990 5.717841 9.576797 0.000000 8.557504 7.030027 8.065829 9.606334 2.533084 7.123990 7.705491 3.353712 5.789116 3.413996 1.548606 4.663727 3.485332 5.705963 4.803391 9.112764 4.641904 0.000000 2.894596 2.588164 2.143667 3.224526 6.435752 2.080381 1.103979 5.119311 2.711916 7.580473 6.964000 5.075505 4.077256 4.067694 2.737472 2.204851 8.338113 7.138483 0.000000 9.316176 8.402972 8.084186 10.393601 2.118148 6.314188 7.485925 2.679962 5.012025 1.106799 3.362293 2.651439 4.053953 3.973098 5.027118 8.672019 2.191014 3.995634 7.413704 0.000000 10.013503 8.894061 9.013659 11.176123 2.097588 7.542243 8.576023 3.358646 6.148058 1.106901 2.561111 3.951020 4.530272 5.342145 5.790411 9.889147 2.179176 3.131510 8.364341 1.767321 0.000000 7.416297 6.142276 6.920142 8.718051 2.118895 6.353700 6.943916 2.682619 5.013470 3.362482 1.106482 4.054984 2.654541 5.017979 3.975783 8.452409 3.996892 2.190415 6.566351 4.205850 3.586768 0.000000 9.097959 7.853931 8.445500 10.385979 2.097974 7.561433 8.340372 3.359794 6.149123 2.561348 1.106957 4.529381 3.953108 5.782910 5.346633 9.807710 3.132299 2.179286 8.016698 3.587114 2.334437 1.766776 0.000000 4.634738 5.032200 2.860582 5.262954 6.227753 1.022006 2.074582 4.842044 2.092585 6.942397 7.255454 4.017185 4.534181 2.621618 3.364529 2.604822 7.313732 7.868330 2.966952 6.581528 7.943566 7.039111 8.135661 0.000000 7.907304 7.352260 6.458170 8.987773 2.738577 4.600807 5.904342 2.199744 3.435272 2.596573 4.203756 1.093591 3.440962 2.150147 3.912318 7.010285 2.928510 5.094352 6.082070 2.104921 3.643602 4.608836 4.692936 4.688445 0.000000 5.667070 4.298532 5.180652 6.823036 2.736125 4.636855 5.039054 2.196852 3.425834 4.201733 2.594204 3.439631 1.093609 3.895826 2.144902 6.530101 5.085587 2.940100 4.538089 4.610121 4.694077 2.093957 3.638156 5.472906 4.369712 0.000000 6.509928 6.406976 4.816240 7.372365 4.638425 2.671956 4.078303 3.457553 2.181373 4.956052 5.951507 2.162664 3.900796 1.098071 3.432431 4.887689 5.268851 6.689976 4.572210 4.438213 5.985144 6.043284 6.678622 2.422531 2.452531 4.993886 0.000000 3.458762 2.377855 2.879185 4.512187 4.635393 2.761840 2.720273 3.459364 2.191475 5.951761 4.945459 3.913807 2.158165 3.436362 1.095362 4.211944 6.685003 5.264950 2.210260 6.050311 6.678707 4.419826 5.971977 3.730536 5.006427 2.438607 4.354092 0.000000 4.531288 4.956947 3.482306 4.197441 8.158868 2.773952 2.174438 6.785606 4.037336 9.022233 8.980915 6.242572 6.117242 4.945085 4.797537 1.105068 9.713345 9.169901 2.582093 8.583930 9.877971 8.753885 10.005217 2.879589 7.009731 6.807456 4.876771 4.640689 0.000000 4.009045 5.032392 2.735322 3.936292 8.440405 2.727666 2.177776 7.033763 4.147986 9.297068 9.291719 6.401813 6.395724 5.027230 5.022658 1.105453 9.723305 9.749177 3.114599 8.959984 10.257596 8.935211 10.242405 2.466500 7.137254 7.131036 4.855775 4.867044 1.798356 0.000000 3.196445 4.078533 2.708874 2.551018 8.786615 3.390801 2.165698 7.412950 4.653610 9.828390 9.414353 7.085803 6.491059 5.827912 5.095041 1.102412 10.440993 9.654160 2.521054 9.566935 10.689926 8.983010 10.439190 3.642927 7.971792 7.006141 5.934412 4.599093 1.798664 1.787812 0.000000 9.815562 9.011874 8.784993 11.203017 2.813177 7.665315 8.738284 3.787109 6.322396 2.197573 3.238745 4.199042 4.908880 5.493379 6.050210 10.102107 1.105124 4.585975 8.749016 3.110230 2.531708 3.676197 2.686000 7.921965 3.838745 5.135449 6.059867 6.918327 10.327766 10.264798 10.901914 0.000000 9.068580 8.499818 7.791985 10.391733 2.818774 6.430377 7.641877 3.178870 5.194694 2.201607 3.898507 2.980888 4.450489 4.144354 5.297387 8.886059 1.103834 5.220632 7.820270 2.568827 3.104685 4.267338 3.824047 6.522859 2.401610 5.040465 4.509097 6.287279 9.074856 8.936621 9.775133 1.784101 0.000000 10.691991 9.960913 9.446104 11.971479 3.479751 7.936018 9.164109 4.311966 6.659240 2.198603 4.337006 4.252087 5.676250 5.539790 6.695018 10.389257 1.106423 5.415585 9.251012 2.521032 2.520547 5.020141 3.938619 8.047502 3.485655 6.126023 5.849935 7.695884 10.462539 10.495305 11.298368 1.790734 1.792801 0.000000 9.440601 7.936026 8.833520 10.433568 2.812414 7.651308 8.332755 3.783906 6.310226 3.237739 2.197792 4.907625 4.201218 6.038518 5.493282 9.678319 4.585813 1.105267 7.789015 3.674362 2.685328 3.110049 2.532825 8.335404 5.146649 3.851709 6.928635 6.060644 9.630444 10.305221 10.282398 4.657391 5.304685 5.170443 0.000000 7.811832 6.222515 7.365700 8.748404 2.819102 6.430004 6.903182 3.176865 5.180481 3.899040 2.201146 4.452228 2.983973 5.284682 4.141064 8.268550 5.221499 1.103804 6.250973 4.267599 3.824809 2.567170 3.104578 7.241043 5.053455 2.420457 6.293440 4.509560 8.285312 8.977094 8.767316 5.305425 5.636531 6.042178 1.784866 0.000000 8.953922 7.339130 8.658512 10.009351 3.479217 7.951576 8.414099 4.310988 6.650221 4.335721 2.197883 5.676415 4.256020 6.683140 5.538202 9.843831 5.415059 1.106367 7.783187 5.018554 3.936957 2.520206 2.519670 8.741949 6.132938 3.495786 7.698529 5.842017 9.952890 10.515095 10.300394 5.170015 6.040736 6.179251 1.790871 1.792274 0.000000 2.365748 1.002132 3.437145 2.594068 7.513595 4.720333 3.658321 6.472634 4.935014 8.904055 7.485821 6.972714 5.083267 6.325933 4.160737 4.476106 9.690189 7.464505 2.857773 9.030611 9.509907 6.808610 8.500005 5.615899 8.063191 4.914444 7.071137 3.081426 5.029021 5.334858 4.086551 9.813657 9.325642 10.725592 8.338326 6.577775 7.727990 0.000000 0.7352923 0.1481753 0.1315317 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= 220 220 221 221 221 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 9897 LenP2D= 30954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.35D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1200.47996363785 -1200.53562351739 -0.055659879547 -1200.99413873808 -0.458515220691 -1201.03861241380 -0.044473675719 -1201.13895314410 -0.100340730299 -1201.14652173985 -0.007568595744 -1201.14697608499 -0.000454345144 -1201.14732011149 -0.000344026505 -1201.14733568546 -0.000015573962 -1201.14733695538 -0.000001269927 -1201.14741913141 -0.000082176028 -1201.14741931921 -0.000000187795 -1201.14741925602 0.000000063184 -1201.14741941647 -0.000000160452 -1201.14741942468 -0.000000008204 -1201.14741942484 -0.000000000161 -1201.14741942487 -0.000000000032 -1201.14741942490 -0.000000000033 -1201.14741942 18 1.197950586195e+03 -5.850739174979e+03 1.935630205533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.95945437e+00 -1.00220121e+00 -1.17103117e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 7 7 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 0.116726520 0.002619625 -0.004909571 0.032001379 0.022087631 0.044403191 -0.085054749 0.176761761 -0.017176458 -0.110765968 -0.163261595 0.013435919 0.009106286 -0.010345516 0.011295933 0.007597114 0.004854378 -0.023279210 0.045844576 -0.014084275 -0.029364858 0.014644250 0.006113798 -0.003982358 -0.011348808 -0.005056704 0.008992678 -0.002815209 0.009859121 -0.009558087 -0.003099476 -0.001742743 -0.002525285 0.007272775 -0.001949160 -0.001434870 0.005990056 0.004094845 0.001912251 -0.006843132 -0.002446701 -0.001118349 -0.006602739 0.003102035 0.003375689 -0.007750567 -0.001359965 -0.010651056 -0.000726037 -0.005901161 0.002120131 0.000430198 0.005775082 0.000792880 -0.009962778 -0.010732549 0.009803593 0.004109603 0.002059811 0.005062602 -0.004326499 -0.002068746 0.000964219 0.002690282 -0.001433896 -0.004169014 -0.003732258 -0.000020704 -0.003195837 -0.001919454 -0.000538085 0.002497477 0.000737170 -0.002211608 -0.001836141 0.000166963 0.002856849 0.001104867 -0.002915247 -0.003911227 -0.003233520 -0.001335460 -0.000268861 0.000744145 0.005581112 0.000405108 0.000544071 -0.001895729 -0.002909084 0.003191354 -0.001622943 0.002620314 0.001289627 0.003098973 0.002690913 0.005231848 -0.004572108 -0.001184238 -0.000444758 0.004573241 -0.003464079 -0.003948164 0.003906819 -0.001327846 -0.003680431 -0.004552847 0.000256424 -0.000012995 0.003281930 0.004460281 0.005898372 0.004082764 -0.014399238 0.001860116 0.176761761 0.029815815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1201.31117884679 -1201.31118569338 -0.000006846586 -1201.31118002172 0.000005671658 -1201.31118648445 -0.000006462732 -1201.31118663497 -0.000000150518 -1201.31118670780 -0.000000072831 -1201.31118671543 -0.000000007635 -1201.31118671581 -0.000000000379 -1201.31118671587 -0.000000000053 -1201.31118671586 0.000000000005 -1201.31118672 10 1.196268829666e+03 -5.729695857654e+03 1.877566270139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 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 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 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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0.59690 0.63979 0.70436 0.28298 0.39250 0.52561 1.13264 0.85925 0.96123 0.96731 1.06005 0.96429 1.31417 0.46593 0.29420 0.60219 1.13281 0.85892 0.97288 0.96153 1.21796 1.09167 0.97096 0.48364 0.44703 0.31241 1.13285 0.85895 0.97844 1.02436 0.99023 1.08636 1.18524 0.38622 0.45129 0.49199 1.15908 0.83120 0.80491 0.72264 0.93522 1.13588 1.02568 0.04687 0.33799 0.16221 1.15910 0.83118 0.81916 0.72342 0.95446 1.05737 1.11370 0.09337 0.23980 0.38696 1.17453 0.81409 0.75563 0.53393 0.86991 0.90084 0.73691 0.05685 0.17117 0.02489 1.17439 0.81412 0.76446 0.30970 0.83621 0.85908 0.87720 -0.09973 0.01751 -0.01487 1.17434 0.81415 0.76144 0.30049 0.81641 0.88069 0.89015 -0.08132 0.05402 -0.10092 1.17432 0.81429 0.73301 0.63468 0.85729 0.87581 0.89846 0.14351 0.09177 0.17406 1.17432 0.81429 0.73307 0.63500 0.93915 0.86079 0.83182 0.19989 0.07761 0.13069 1.17431 0.81412 0.74543 0.52670 0.92052 0.85149 0.86314 0.08410 0.20716 0.17052 1.17431 0.81405 0.74426 0.55013 0.90867 0.85084 0.87387 0.04694 0.21405 0.20676 1.17433 0.81408 0.74416 0.56431 0.91478 0.84790 0.86540 0.13554 0.20869 0.19627 1.17433 0.81400 0.74682 0.57420 0.93589 0.83829 0.85732 0.11109 0.20345 0.15814 1.17421 0.81429 0.72468 0.70335 0.88585 0.93287 0.90770 0.16363 0.21209 0.18623 1.17426 0.81436 0.72668 0.67934 0.92242 0.86562 0.91561 0.22806 0.12416 0.21360 1.17426 0.81436 0.72669 0.67940 0.92447 0.86143 0.91790 0.23811 0.11663 0.21128 0.51447 0.24919 0.51591 0.26347 0.51665 0.26466 0.51580 0.26001 0.51668 0.26531 0.49813 0.20827 0.51867 0.25595 0.51831 0.25443 0.51635 0.26887 0.51072 0.18556 0.50697 0.27126 0.50776 0.27387 0.50429 0.22829 0.51023 0.27282 0.51073 0.25075 0.50920 0.28011 0.51032 0.27478 0.51068 0.24869 0.50916 0.27929 0.47549 0.16081 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 S O O O N N 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 0.944122 -0.621242 -0.449809 -0.585923 -0.161669 -0.378502 -0.038758 0.461934 0.490552 -0.397204 -0.396628 -0.357499 -0.383879 -0.465456 -0.413541 -0.704916 -0.664127 -0.664522 0.236338 0.220618 0.218691 0.224191 0.218010 0.293592 0.225385 0.227261 0.214779 0.303715 0.221769 0.218370 0.267420 0.216950 0.238513 0.210690 0.214896 0.240626 0.211554 0.363696 0.00000 1.40919449e+00 -8.19292301e-02 -5.77508590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5818 -0.2082 -1.4679 3.8765 -112.4393 -112.4670 -111.0227 2.3291 7.5151 6.5869 -0.4629 -0.4907 0.9536 2.3291 7.5151 6.5869 194.1030 -46.9099 -66.3829 -4.7905 -54.4358 -42.6739 -8.8989 -28.5631 -23.5936 6.7032 -8765.0638 -984.9178 -1213.9771 610.4502 382.6615 345.2938 -266.9903 209.0645 -298.2806 -1588.8346 -1501.6282 -344.9879 -94.0468 66.2385 134.0785 0 -1201.3111867 4.645E-9 1.815E-5 -0.3441905,-0.3648217,0.7090122,1.7316286,5.5872869,4.8971639 C01 [X(C12H20N2O3S1)] 1.4091945 -0.0819292 -0.5775086 @ 0.000048660 0.000011170 0.000073631 -0.000017282 -0.000042870 -0.000004250 0.000022873 -0.000017672 -0.000019232 -0.000060371 0.000025775 -0.000014237 -0.000035595 -0.000011815 0.000003496 0.000056620 0.000000883 0.000020405 -0.000065157 0.000036307 0.000016707 0.000001253 0.000008042 -0.000005035 0.000005329 0.000006106 0.000021164 0.000014639 -0.000004526 -0.000000674 0.000018847 0.000014367 0.000002470 0.000005097 -0.000003057 -0.000002101 0.000013393 0.000005279 0.000007719 -0.000001962 -0.000007399 -0.000008295 -0.000033040 -0.000026856 -0.000018747 0.000043896 -0.000000492 -0.000040326 -0.000000187 0.000019252 -0.000002991 -0.000002399 -0.000013337 0.000000165 -0.000000531 -0.000008298 -0.000017113 0.000002314 0.000000188 -0.000005018 -0.000002703 0.000006840 -0.000005188 0.000006888 -0.000001969 -0.000002002 -0.000000270 -0.000007152 0.000004953 0.000010438 -0.000001757 0.000002086 -0.000002574 -0.000000832 -0.000003334 -0.000000922 0.000000925 -0.000000692 0.000003666 0.000002642 -0.000002604 0.000012347 0.000011298 -0.000002895 -0.000024627 -0.000000924 0.000007022 -0.000004835 0.000004958 0.000011472 -0.000019708 0.000001448 -0.000004583 0.000001319 -0.000004757 -0.000003873 -0.000005577 0.000002751 -0.000005647 -0.000000193 -0.000003428 -0.000000909 0.000001523 0.000003686 0.000001159 -0.000006364 -0.000004393 0.000001031 0.000000711 0.000002348 -0.000003748 0.000014484 -0.000002734 0.000000013 252.20499999999987 AuxInfo=1/0/N:17,18,16,10,11,14,15,12,13,7,9,8,6,5,2,4,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,16.1,18.3/rA:38S3OOO1NNCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s3s6;s5;s6;s5;s5;s8;s8;s9s12;s9s13;s7;s10;s11;s7;s10;s10;s11;s11;s6;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000285296 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H20N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20499999999987 0 1 AuxInfo=1/0/N:17,18,16,10,11,14,15,12,13,7,9,8,6,5,2,4,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,16.1,18.3/rA:38S3OOO1NNCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s3s6;s5;s6;s5;s5;s8;s8;s9s12;s9s13;s7;s10;s11;s7;s10;s10;s11;s11;s6;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29592.inp" -scrdir="/scratch/" chk=000285296-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285296 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 32 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000052 0.099514 0.023195 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.112774e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1454.5496143068 228 524 228 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 252.20499999999987 AuxInfo=1/0/N:17,18,16,10,11,14,15,12,13,7,9,8,6,5,2,4,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,16.1,18.3/rA:38S3OOO1NNCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s3s6;s5;s6;s5;s5;s8;s8;s9s12;s9s13;s7;s10;s11;s7;s10;s10;s11;s11;s6;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.897621 0.000000 1.816608 2.769640 0.000000 1.625067 2.746275 2.822361 0.000000 7.926873 6.846045 6.980287 9.127372 0.000000 4.037113 4.146861 2.390962 4.722446 5.718116 0.000000 2.927476 3.232569 1.577457 3.359388 6.653799 1.408018 0.000000 6.724538 5.780408 5.658206 7.883172 1.406847 4.311369 5.271049 0.000000 4.630999 4.260900 3.181487 5.574084 4.293724 1.425300 2.515623 2.886882 0.000000 9.208780 8.232056 8.105559 10.395115 1.473392 6.598682 7.694030 2.512292 5.217016 0.000000 8.162670 6.868674 7.517837 9.391097 1.473788 6.616146 7.339633 2.512996 5.215258 2.514494 0.000000 6.884749 6.265261 5.508750 7.968291 2.477919 3.750491 4.972407 1.431129 2.462065 2.929097 3.831180 0.000000 5.514122 4.405323 4.692223 6.662276 2.478914 3.773479 4.408394 1.430762 2.453322 3.831282 2.931608 2.434891 0.000000 5.984040 5.637784 4.437375 6.951516 3.763599 2.451037 3.776716 2.472975 1.417351 4.334160 4.984544 1.406466 2.802804 0.000000 4.336217 3.460920 3.368999 5.407937 3.771162 2.494956 3.004124 2.482790 1.418133 4.993782 4.337634 2.819555 1.407273 2.432870 0.000000 3.574566 4.289951 2.500443 3.376266 8.045841 2.460026 1.528065 6.650474 3.811406 8.994028 8.802787 6.180419 5.878969 4.869863 4.488610 0.000000 9.673247 8.912701 8.497673 10.981089 2.533494 7.120197 8.286288 3.355496 5.799145 1.548875 3.414773 3.482179 4.663758 4.803990 5.717840 9.576797 0.000000 8.557503 7.030028 8.065829 9.606334 2.533084 7.123990 7.705491 3.353712 5.789116 3.413996 1.548605 4.663726 3.485332 5.705962 4.803392 9.112765 4.641904 0.000000 2.894596 2.588165 2.143667 3.224526 6.435751 2.080381 1.103979 5.119311 2.711915 7.580472 6.963999 5.075505 4.077256 4.067694 2.737472 2.204851 8.338113 7.138483 0.000000 9.316176 8.402972 8.084187 10.393600 2.118147 6.314188 7.485925 2.679962 5.012026 1.106799 3.362292 2.651439 4.053953 3.973098 5.027118 8.672020 2.191014 3.995634 7.413704 0.000000 10.013502 8.894061 9.013659 11.176122 2.097588 7.542242 8.576023 3.358645 6.148058 1.106900 2.561111 3.951020 4.530272 5.342144 5.790410 9.889147 2.179177 3.131509 8.364340 1.767320 0.000000 7.416296 6.142277 6.920142 8.718051 2.118895 6.353700 6.943916 2.682619 5.013470 3.362482 1.106483 4.054984 2.654542 5.017979 3.975783 8.452410 3.996892 2.190415 6.566351 4.205850 3.586768 0.000000 9.097958 7.853931 8.445500 10.385978 2.097973 7.561433 8.340371 3.359794 6.149123 2.561347 1.106956 4.529380 3.953107 5.782909 5.346632 9.807710 3.132299 2.179285 8.016697 3.587113 2.334436 1.766776 0.000000 4.634738 5.032200 2.860582 5.262953 6.227752 1.022005 2.074582 4.842044 2.092584 6.942397 7.255454 4.017184 4.534181 2.621618 3.364528 2.604823 7.313731 7.868330 2.966952 6.581528 7.943566 7.039111 8.135660 0.000000 7.907304 7.352261 6.458170 8.987772 2.738576 4.600807 5.904342 2.199743 3.435272 2.596573 4.203755 1.093591 3.440961 2.150147 3.912317 7.010285 2.928510 5.094351 6.082069 2.104921 3.643602 4.608836 4.692935 4.688445 0.000000 5.667070 4.298533 5.180652 6.823035 2.736125 4.636854 5.039054 2.196852 3.425834 4.201733 2.594205 3.439630 1.093609 3.895825 2.144902 6.530101 5.085587 2.940101 4.538088 4.610121 4.694077 2.093957 3.638156 5.472905 4.369712 0.000000 6.509928 6.406977 4.816240 7.372365 4.638425 2.671956 4.078304 3.457552 2.181374 4.956052 5.951507 2.162664 3.900796 1.098071 3.432431 4.887690 5.268851 6.689976 4.572210 4.438213 5.985143 6.043285 6.678622 2.422531 2.452531 4.993886 0.000000 3.458762 2.377856 2.879185 4.512187 4.635393 2.761840 2.720274 3.459364 2.191475 5.951760 4.945459 3.913807 2.158164 3.436362 1.095362 4.211945 6.685003 5.264950 2.210260 6.050311 6.678707 4.419825 5.971977 3.730536 5.006427 2.438606 4.354093 0.000000 4.531288 4.956947 3.482306 4.197441 8.158867 2.773952 2.174438 6.785606 4.037335 9.022233 8.980915 6.242572 6.117242 4.945084 4.797537 1.105068 9.713345 9.169901 2.582092 8.583930 9.877971 8.753885 10.005216 2.879589 7.009731 6.807455 4.876771 4.640689 0.000000 4.009046 5.032392 2.735322 3.936291 8.440405 2.727667 2.177777 7.033764 4.147986 9.297068 9.291719 6.401813 6.395725 5.027230 5.022658 1.105453 9.723306 9.749178 3.114599 8.959984 10.257596 8.935211 10.242404 2.466501 7.137254 7.131036 4.855776 4.867045 1.798356 0.000000 3.196445 4.078534 2.708874 2.551018 8.786615 3.390802 2.165697 7.412950 4.653610 9.828390 9.414353 7.085803 6.491059 5.827912 5.095041 1.102411 10.440993 9.654160 2.521054 9.566935 10.689926 8.983011 10.439189 3.642927 7.971792 7.006141 5.934413 4.599094 1.798664 1.787811 0.000000 9.815561 9.011875 8.784994 11.203016 2.813177 7.665314 8.738284 3.787109 6.322397 2.197573 3.238746 4.199042 4.908880 5.493379 6.050210 10.102108 1.105124 4.585975 8.749016 3.110231 2.531709 3.676198 2.686000 7.921964 3.838745 5.135449 6.059867 6.918327 10.327766 10.264799 10.901914 0.000000 9.068580 8.499819 7.791985 10.391733 2.818775 6.430377 7.641878 3.178870 5.194695 2.201607 3.898508 2.980888 4.450490 4.144354 5.297387 8.886059 1.103833 5.220632 7.820270 2.568827 3.104686 4.267339 3.824047 6.522859 2.401610 5.040466 4.509097 6.287279 9.074856 8.936622 9.775133 1.784102 0.000000 10.691990 9.960913 9.446104 11.971478 3.479751 7.936018 9.164109 4.311965 6.659240 2.198602 4.337006 4.252087 5.676250 5.539790 6.695018 10.389257 1.106424 5.415584 9.251011 2.521031 2.520547 5.020142 3.938619 8.047501 3.485654 6.126022 5.849934 7.695884 10.462539 10.495305 11.298368 1.790734 1.792801 0.000000 9.440601 7.936027 8.833520 10.433568 2.812414 7.651308 8.332756 3.783906 6.310226 3.237739 2.197791 4.907624 4.201219 6.038517 5.493282 9.678319 4.585813 1.105267 7.789015 3.674361 2.685328 3.110049 2.532825 8.335403 5.146648 3.851710 6.928635 6.060644 9.630444 10.305221 10.282398 4.657391 5.304685 5.170442 0.000000 7.811832 6.222516 7.365701 8.748404 2.819102 6.430004 6.903182 3.176864 5.180481 3.899040 2.201145 4.452228 2.983973 5.284681 4.141064 8.268550 5.221498 1.103803 6.250974 4.267599 3.824809 2.567170 3.104577 7.241043 5.053454 2.420457 6.293440 4.509560 8.285312 8.977095 8.767316 5.305425 5.636531 6.042177 1.784866 0.000000 8.953922 7.339131 8.658513 10.009351 3.479217 7.951576 8.414099 4.310988 6.650221 4.335720 2.197883 5.676415 4.256020 6.683139 5.538202 9.843831 5.415059 1.106367 7.783187 5.018553 3.936956 2.520206 2.519670 8.741949 6.132937 3.495786 7.698529 5.842017 9.952889 10.515095 10.300394 5.170015 6.040736 6.179250 1.790871 1.792273 0.000000 2.365748 1.002131 3.437145 2.594068 7.513595 4.720333 3.658321 6.472634 4.935014 8.904055 7.485821 6.972714 5.083267 6.325933 4.160738 4.476106 9.690189 7.464506 2.857773 9.030611 9.509907 6.808610 8.500005 5.615899 8.063191 4.914443 7.071138 3.081427 5.029021 5.334859 4.086552 9.813657 9.325642 10.725591 8.338326 6.577775 7.727990 0.000000 C12H20N2O3S 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 0 252.20499999999987 AuxInfo=1/0/N:17,18,16,10,11,14,15,12,13,7,9,8,6,5,2,4,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,16.1,18.3/rA:38S3OOO1NNCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s3s6;s5;s6;s5;s5;s8;s8;s9s12;s9s13;s7;s10;s11;s7;s10;s10;s11;s11;s6;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7352924 0.1481753 0.1315317 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= 11628 NPrTT= 57728 LenC2= 9897 LenP2D= 30954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.35D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1200.66041677345 -1200.43164619988 0.228770573570 -1200.19424484652 0.237401353357 -1199.83595491650 0.358289930022 -1201.22263786394 -1.386682947444 -1201.22633136813 -0.003693504188 -1201.25718615001 -0.030854781885 -1201.30749428061 -0.050308130599 -1201.30942966134 -0.001935380728 -1201.31093934370 -0.001509682359 -1201.31099835097 -0.000059007274 -1201.31101789416 -0.000019543190 -1201.31114148022 -0.000123586060 -1201.31113886509 0.000002615131 -1201.31114177800 -0.000002912908 -1201.31114193223 -0.000000154232 -1201.31114207190 -0.000000139669 -1201.31114209082 -0.000000018921 -1201.31114209128 -0.000000000457 -1201.31114209151 -0.000000000234 -1201.31114209151 0.000000000000 -1201.31114209151 0.000000000008 -1201.31114209 22 1.196269160678e+03 -5.729696724667e+03 1.877566807591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790259. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.43D+03 2.43D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 6.70D+02 6.38D+00. 114 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.47D+00 2.55D-01. 114 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.77D-03 1.17D-02. 66 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 3.41D-07 4.82D-05. 8 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 2.88D-11 6.73D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 3.85D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 533 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.991 -10.578 190.575 1.755 -0.501 115.675 669.396 -44.609 402.098 1.549 -1.641 202.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2568.900S 2018-03-29T04:57:26.000+02:00 -88.24967 -18.78706 -18.78614 -18.77786 -14.02141 -14.00787 -9.98933 -9.93430 -9.93204 -9.93106 -9.93093 -9.89644 -9.89414 -9.89186 -9.88897 -9.88797 -9.88779 -9.88678 -7.84149 -5.86192 -5.86109 -5.85489 -0.96727 -0.90605 -0.89549 -0.85759 -0.84863 -0.75579 -0.69903 -0.69808 -0.66960 -0.66373 -0.63076 -0.62894 -0.58172 -0.57383 -0.56222 -0.53017 -0.51010 -0.48356 -0.46117 -0.45480 -0.44992 -0.43824 -0.42945 -0.40566 -0.39518 -0.38290 -0.37986 -0.37469 -0.37254 -0.36523 -0.36279 -0.35770 -0.35032 -0.34797 -0.34225 -0.33616 -0.32977 -0.32666 -0.32397 -0.30592 -0.30546 -0.30153 -0.28550 -0.27441 -0.25970 -0.25668 -0.24245 -0.23953 -0.21371 -0.20762 -0.14239 -0.10001 -0.07830 -0.02674 -0.01834 0.00093 0.05445 0.06497 0.07212 0.07719 0.08711 0.09539 0.09944 0.10808 0.11018 0.12109 0.12590 0.12729 0.13350 0.13725 0.14511 0.15175 0.16015 0.16273 0.16875 0.17114 0.17927 0.18716 0.19014 0.19187 0.19996 0.20384 0.20715 0.21845 0.22228 0.24258 0.24397 0.25331 0.25842 0.27076 0.27314 0.28114 0.28438 0.29204 0.29789 0.30826 0.31192 0.32197 0.33231 0.33952 0.34892 0.35518 0.36588 0.36778 0.37537 0.39142 0.39581 0.39817 0.40535 0.41750 0.42667 0.43323 0.43711 0.44162 0.44928 0.45426 0.46341 0.47096 0.47709 0.48330 0.49023 0.50588 0.53164 0.53616 0.55938 0.58083 0.59336 0.59969 0.61289 0.62240 0.65110 0.65214 0.66195 0.67780 0.68807 0.70201 0.71107 0.73776 0.74344 0.77989 0.78376 0.81344 0.83138 0.84193 0.85619 0.87677 0.88109 0.88528 0.89966 0.93192 0.94820 0.95741 0.96793 0.97487 0.99228 1.00461 1.02229 1.02908 1.03654 1.07021 1.08038 1.08974 1.09095 1.09722 1.11079 1.12399 1.12938 1.13558 1.14594 1.15719 1.17723 1.19798 1.22790 1.24109 1.26303 1.30819 1.35348 1.37640 1.43145 1.45347 1.49952 1.56099 1.60664 1.69821 5.00770 5.02710 5.05041 7.18660 22.30543 22.49407 22.51849 22.53396 22.58923 22.59458 22.61975 22.63213 22.64561 22.65014 22.74902 22.80976 31.52562 31.58051 41.34946 41.40074 41.51142 191.38969 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 S O O O N N 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 0.944078 -0.621248 -0.449851 -0.585933 -0.161609 -0.378628 -0.038529 0.462057 0.490742 -0.397284 -0.396787 -0.357654 -0.383754 -0.465379 -0.413709 -0.704976 -0.664086 -0.664469 0.236317 0.220638 0.218692 0.224231 0.218016 0.293605 0.225373 0.227238 0.214746 0.303737 0.221761 0.218369 0.267408 0.216941 0.238493 0.210699 0.214877 0.240632 0.211551 0.363696 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 S O O O N N C C C C C C C C C C C C 0.944078 -0.257552 -0.449851 -0.585933 -0.161609 -0.085024 0.197789 0.462057 0.490742 0.042047 0.045460 -0.132281 -0.156517 -0.250633 -0.109972 0.002562 0.002048 0.002591 0.00000 1.44971649e+00 -3.16121710e-01 -3.54172803e-01 3.42990747e+02 -1.05778834e+01 1.90574505e+02 1.75479220e+00 -5.00718887e-01 1.15674559e+02 -7.9814 -4.2694 -1.9860 0.0013 0.0021 0.0022 25.1946 33.3451 36.8120 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8768 33.2096 36.7928 57.5020 64.3933 78.0660 86.6948 108.5833 118.2852 133.1886 142.5437 181.7523 208.6828 211.2913 225.7404 230.3678 267.8507 278.5966 293.8100 308.7686 321.1250 354.4600 368.9516 384.5223 404.8727 418.0185 441.1925 468.8773 486.0897 509.3201 512.9284 534.1079 544.1823 555.9453 632.8992 653.6042 690.9021 717.7485 783.6050 786.3183 793.9030 818.7842 823.5753 877.1039 890.3481 916.2121 921.2497 947.5770 963.2850 992.7996 1015.0039 1037.5131 1045.1631 1071.5485 1077.2182 1095.3689 1112.4340 1142.8949 1160.5888 1200.2248 1208.2736 1230.2064 1264.7046 1272.7003 1290.0606 1311.3723 1328.3281 1337.6684 1345.2701 1353.5529 1378.3998 1382.4000 1385.5998 1395.7364 1400.8762 1437.0127 1462.3491 1464.7506 1466.8186 1476.6534 1480.9676 1482.4301 1492.6506 1499.1338 1506.9431 1527.5265 1579.6747 1642.2303 2979.8752 2980.3028 2981.2824 2987.2547 2988.0232 3030.2195 3036.4948 3046.3582 3075.2733 3076.1738 3086.9298 3089.3402 3091.3812 3104.6066 3109.6752 3133.1354 3160.3129 3164.7281 3465.6093 3535.4634 5.0828 5.0292 6.1392 4.4333 3.2161 3.2821 6.4184 3.3843 4.2522 5.9701 3.1405 2.4041 1.1750 1.0362 2.3272 1.3603 4.8807 2.6545 3.1675 1.8407 2.5601 3.3512 4.1345 4.1711 3.9359 3.2770 3.3453 5.8076 3.6440 2.7968 3.7782 2.2762 2.2444 3.2337 6.4995 5.7874 3.6660 3.6459 1.2600 1.1303 1.4176 1.6335 2.7258 7.2844 2.3052 1.5769 1.8024 2.0377 1.3248 2.9139 2.9537 1.2321 1.4864 2.1321 1.8046 1.6445 2.3013 1.5660 1.9296 1.4828 2.3998 1.4643 1.4410 1.3968 1.2316 1.7763 1.5099 1.3934 1.3822 1.3370 2.5896 1.2342 1.2463 1.2881 2.1065 3.0705 1.0584 1.0462 1.0456 1.0572 1.0910 1.0488 1.0837 1.6346 1.1822 2.5552 4.7234 6.2335 1.0379 1.0364 1.0575 1.0369 1.0595 1.1028 1.1021 1.0877 1.0996 1.0994 1.0992 1.1010 1.1005 1.1004 1.0892 1.0908 1.0926 1.0934 1.0661 1.0759 0.0019 0.0033 0.0049 0.0086 0.0079 0.0118 0.0284 0.0235 0.0351 0.0624 0.0376 0.0468 0.0301 0.0273 0.0699 0.0425 0.2063 0.1214 0.1611 0.1034 0.1555 0.2481 0.3316 0.3634 0.3801 0.3374 0.3837 0.7523 0.5073 0.4275 0.5857 0.3826 0.3916 0.5889 1.5339 1.4567 1.0311 1.1066 0.4558 0.4118 0.5264 0.6452 1.0893 3.3018 1.0766 0.7799 0.9013 1.0780 0.7243 1.6922 1.7929 0.7814 0.9567 1.4424 1.2338 1.1625 1.6779 1.2052 1.5313 1.2585 2.0642 1.3057 1.3580 1.3330 1.2076 1.7998 1.5697 1.4691 1.4738 1.4433 2.8989 1.3896 1.4098 1.4784 2.4356 3.7358 1.3335 1.3225 1.3255 1.3582 1.4098 1.3580 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