Gaussian 09 GINC-KIMIK2027 CBGUSER 000266231 EM64L-G09RevD.01 4-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 376.3006999999997 0 1 AuxInfo=1/0/N:28,25,20,26,27,16,24,19,22,23,15,17,18,12,21,13,10,11,9,14,8,6,7,4,5,2,3,1/E:(9,10)(12,13)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:48SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s6;s8;s1;s8;s12;s7s9;s10;s9;s11;s11;s13s15;s10;;s17s21;s18s21;s14;s13;s16;s24s26;s21;s12;s15;s16;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5526.inp" -scrdir="/scratch/" chk=000266231.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 000266231 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 23 24 24 25 25 25 26 26 27 28 28 28 2 3 6 11 7 7 8 9 14 10 12 14 16 15 20 17 18 13 29 19 25 24 19 30 26 31 22 32 23 33 34 35 36 37 22 23 28 38 39 27 40 41 42 43 27 44 45 46 47 48 1.4408 1.4509 1.753 1.7162 1.2161 1.2213 1.4535 1.4331 1.4811 1.4117 1.4056 1.4126 1.4114 1.4064 1.4898 1.4018 1.4008 1.3994 1.0894 1.4046 1.494 1.4063 1.3929 1.0905 1.3904 1.1017 1.3933 1.0969 1.3938 1.1052 1.0883 1.1058 1.1081 1.0966 1.4069 1.4058 1.4912 1.0883 1.0893 1.3906 1.0936 1.0976 1.0998 1.0995 1.4037 1.0923 1.0892 1.1006 1.0983 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 8 4 4 5 6 6 10 6 6 14 8 8 15 1 1 17 8 8 13 12 12 19 7 7 9 10 10 19 9 9 26 11 11 22 11 11 23 13 13 15 10 10 10 35 35 36 22 22 23 17 17 21 18 18 21 14 14 27 13 13 13 41 41 42 16 16 27 24 24 26 21 21 21 46 46 47 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 3 6 11 6 11 11 8 9 9 5 14 14 10 12 12 14 16 16 15 20 20 17 18 18 13 29 29 19 25 25 9 24 24 19 30 30 26 31 31 22 32 32 23 33 33 15 34 34 35 36 37 36 37 37 23 28 28 21 38 38 21 39 39 27 40 40 41 42 43 42 43 43 27 44 44 26 45 45 46 47 48 47 48 48 119.0921 106.9154 111.3299 107.1294 109.026 101.8299 119.8412 119.7679 115.845 124.7896 117.5615 117.5783 120.6418 118.4163 120.9391 120.6104 120.9819 118.4052 117.7329 122.8376 119.4137 119.2667 121.1192 119.6017 120.2871 119.9769 119.7352 119.2034 119.9254 120.8711 122.3888 116.8706 120.7306 121.5872 119.0295 119.3831 120.4589 119.7354 119.7998 120.3989 119.951 119.6495 120.2985 120.3447 119.348 120.2489 120.0244 119.7268 112.3327 109.8099 112.7206 107.5636 106.7008 107.451 119.485 120.6402 119.8746 120.0457 119.8717 120.0826 120.1676 119.6974 120.1342 119.9091 119.6044 120.4863 112.7224 111.0567 111.4083 107.0706 106.9886 107.3047 120.6738 119.6256 119.6946 119.7603 120.1634 120.0759 111.6193 113.1558 111.0141 106.9762 106.7958 106.93 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 3 3 6 6 1 1 9 9 1 1 8 8 4 4 5 5 6 6 12 12 6 6 10 10 6 6 16 16 6 6 14 14 8 8 20 20 8 8 8 15 15 15 1 1 18 18 1 1 17 17 8 8 29 29 12 12 25 25 12 12 12 19 19 19 7 7 9 9 10 10 30 30 9 9 31 31 11 11 32 32 11 11 33 33 23 23 28 28 22 22 28 28 22 22 22 23 23 23 14 14 40 40 16 16 44 44 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 26 26 26 26 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 20 20 20 20 20 20 17 17 17 17 18 18 18 18 13 13 13 13 19 19 19 19 25 25 25 25 25 25 24 24 24 24 19 19 19 19 26 26 26 26 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 28 28 28 28 28 28 27 27 27 27 27 27 27 27 8 9 8 9 8 9 17 18 17 18 17 18 10 12 10 12 14 16 14 16 9 24 9 24 15 20 15 20 13 29 13 29 7 24 7 24 26 31 26 31 19 30 19 30 35 36 37 35 36 37 22 32 22 32 23 33 23 33 19 25 19 25 15 34 15 34 41 42 43 41 42 43 27 40 27 40 13 34 13 34 27 44 27 44 21 38 21 38 21 39 21 39 17 38 17 38 18 39 18 39 46 47 48 46 47 48 26 45 26 45 24 45 24 45 -27.2985 177.5958 101.4219 -53.6838 -144.1793 60.715 113.972 -64.742 -19.4041 161.8819 -132.3922 48.8938 74.1261 -106.4752 -129.8283 49.5704 -137.3805 42.0402 66.5553 -114.024 -124.569 56.5713 58.3383 -120.5214 179.5835 -1.8713 0.2001 178.7452 -179.2932 1.0324 0.1036 -179.5708 3.3111 -177.8723 -176.1243 2.6923 179.7009 0.5887 -0.8659 -179.9781 -0.4416 179.746 -179.0383 1.1492 40.4618 -79.1901 161.0475 -141.0164 99.3316 -20.4307 -178.191 2.0824 0.5428 -179.1838 178.2312 -2.8606 -0.4785 178.4297 -0.1757 179.7137 179.4995 -0.6111 -0.0606 179.9632 -179.9489 0.0749 174.6716 -65.1796 54.3783 -5.4409 114.708 -125.7341 176.2261 -3.6173 -2.6537 177.503 0.3782 -179.6455 -179.81 0.1663 -1.0084 179.8826 178.1033 -1.0057 -0.1827 179.7841 179.5447 -0.4885 0.0552 179.7229 -178.8638 0.8039 -0.2418 179.7915 179.6315 -0.3352 0.3055 -179.3607 -179.5688 0.765 127.5778 6.8415 -113.3956 -52.5495 -173.2857 66.4772 0.7428 -179.4963 -179.4153 0.3456 1.0808 -178.6804 -179.8109 0.428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 115128 LenC2= 19617 LenP2D= 60158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.73D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 88 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00032 0.00114 0.00192 0.00413 0.00638 0.00885 0.01252 0.01497 0.01591 0.01653 0.01699 0.01792 0.01820 0.01941 0.01965 0.02003 0.02035 0.02077 0.02084 0.02101 0.02109 0.02115 0.02127 0.02134 0.02136 0.02157 0.02171 0.02191 0.02246 0.02309 0.02359 0.02458 0.02559 0.02948 0.03795 0.05635 0.06180 0.07093 0.07128 0.07162 0.07289 0.07399 0.07562 0.09042 0.09819 0.11065 0.12102 0.13441 0.14668 0.15460 0.15713 0.15895 0.15904 0.15927 0.15952 0.15981 0.15997 0.16005 0.16015 0.16022 0.16036 0.16054 0.16078 0.16136 0.16219 0.16297 0.16502 0.16561 0.17099 0.18890 0.21157 0.21972 0.22009 0.22429 0.22721 0.23093 0.23398 0.23730 0.24257 0.24658 0.24819 0.25079 0.25923 0.26261 0.26491 0.28578 0.30240 0.32045 0.32398 0.32912 0.33075 0.33271 0.33444 0.33522 0.33645 0.33707 0.33796 0.33945 0.33969 0.34042 0.34121 0.34216 0.34363 0.34501 0.34540 0.34704 0.34780 0.34923 0.34964 0.35003 0.35128 0.35404 0.37326 0.38151 0.38538 0.39441 0.40903 0.41320 0.41996 0.42192 0.43170 0.43651 0.44237 0.44675 0.45281 0.45491 0.45880 0.46148 0.46379 0.46409 0.47561 0.48634 0.51811 0.55337 0.76263 0.82798 0.90210 RFO step: Lambda=-4.79471782D-08. 1 2 3 0.00167753 0.00000172 0.00000000 0.00000130 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.09667 3.12013 4.36240 3.56494 2.44932 2.44232 2.65245 2.69277 2.78479 2.72740 2.71131 2.71087 2.69287 2.67480 2.85176 2.65309 2.65492 2.65202 2.06962 2.69470 2.86832 2.66872 2.66192 2.07093 2.66309 2.06664 2.67038 2.06881 2.66635 2.06666 2.07329 2.08357 2.09030 2.08510 2.68186 2.68615 2.86749 2.07104 2.07140 2.65817 2.06644 2.09036 2.09027 2.08452 2.67423 2.06965 2.06781 2.09208 2.08483 2.08708 2.07196 1.78903 1.90524 2.08155 1.85391 1.72875 1.87531 1.84463 2.12401 2.15812 2.05594 2.06912 2.05821 2.13072 2.09417 2.09155 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0.00022 -0.00005 0.00030 0.00003 0.00000 -0.00015 -0.00025 -0.00040 -0.00074 -0.00058 -0.00074 -0.00058 -0.00037 -0.00047 -0.00011 -0.00021 0.00035 0.00024 0.00007 -0.00004 0.00014 -0.00002 0.00028 0.00012 -0.00005 0.00015 -0.00020 0.00000 0.00008 0.00000 0.00017 0.00009 0.00140 0.00147 0.00146 0.00130 0.00137 0.00136 -0.00020 0.00009 -0.00033 -0.00004 0.00011 -0.00032 0.00024 -0.00019 -0.00001 -0.00003 0.00010 0.00008 -0.00002 -0.00001 0.00000 0.00000 -0.00183 -0.00187 -0.00186 -0.00185 -0.00189 -0.00187 -0.00010 -0.00019 0.00005 -0.00004 -0.00002 -0.00002 0.00007 0.00006 0.00011 0.00011 -0.00009 -0.00009 0.00026 0.00036 -0.00004 0.00007 -0.00007 -0.00028 0.00036 0.00015 -0.00010 -0.00020 -0.00024 -0.00035 0.00000 0.00022 0.00014 0.00035 -0.00516 -0.00513 -0.00504 -0.00531 -0.00527 -0.00519 -0.00015 -0.00012 -0.00005 -0.00002 0.00007 0.00004 0.00007 0.00004 3.09678 3.12006 4.36195 3.56482 2.44931 2.44216 2.65231 2.69277 2.78478 2.72745 2.71125 2.71075 2.69296 2.67475 2.85173 2.65319 2.65474 2.65200 2.06961 2.69470 2.86829 2.66878 2.66194 2.07092 2.66303 2.06663 2.67022 2.06880 2.66653 2.06668 2.07328 2.08359 2.09027 2.08510 2.68203 2.68595 2.86745 2.07105 2.07136 2.65810 2.06643 2.09037 2.09024 2.08453 2.67428 2.06965 2.06781 2.09202 2.08491 2.08704 2.07198 1.78928 1.90504 2.08132 1.85406 1.72874 1.87555 1.84449 2.12408 2.15816 2.05588 2.06914 2.05804 2.13084 2.09421 2.09150 2.14991 2.03640 2.04543 2.13390 2.10222 2.05346 2.07901 2.15070 2.12701 2.07289 2.08328 2.05447 2.12444 2.10426 2.11361 2.03927 2.13029 2.13050 2.06777 2.08481 2.11743 2.07750 2.08781 2.05634 2.09766 2.12890 2.05634 2.11089 2.11579 2.11437 2.08172 2.08697 1.92704 1.91688 1.93252 1.89024 1.90567 1.89060 2.07083 2.10920 2.10308 2.11582 2.08083 2.08653 2.11623 2.08069 2.08625 2.09192 2.06444 2.12683 1.94011 1.94149 1.94771 1.86966 1.88016 1.88134 2.10778 2.07831 2.09709 2.08249 2.09525 2.10545 1.93266 1.94869 1.94633 1.87557 1.86986 1.88735 -0.66568 -2.95792 1.66445 -0.62779 -2.62157 1.36938 2.53231 -0.60583 0.27892 -2.85923 -1.88831 1.25673 1.39771 -1.75871 -2.75925 0.36752 -2.28731 0.73926 1.85499 -1.40162 2.71303 -0.42248 -0.42474 2.72294 -3.13233 0.07044 0.02377 -3.05664 3.13734 -0.00711 -0.01939 3.11936 -0.09974 3.03545 -3.13362 0.00156 -3.03589 0.07345 -0.00594 3.10340 -0.00620 -3.13220 3.07539 -0.05062 0.62926 -1.45406 2.74192 -2.44921 1.75066 -0.33655 -3.13890 -0.02234 -0.00092 3.11565 3.13843 0.01585 0.00049 -3.12209 -0.00346 -3.14026 3.14100 0.00420 0.02150 -3.13703 -3.12484 -0.00018 2.08349 -2.11776 -0.01591 -1.05317 1.02877 3.13061 -3.14044 0.00141 0.00731 -3.13403 -0.01686 -3.14146 3.10900 -0.01561 0.00154 -3.13606 -3.10761 0.03798 -0.00635 3.13324 -3.12244 0.01716 0.00720 -3.13721 3.12973 -0.01468 0.01371 -3.12587 -3.11478 0.02881 -0.01416 3.13026 3.11439 -0.02438 1.75411 -0.33507 -2.44865 -1.37414 2.81986 0.70628 -0.01174 3.12871 3.12959 -0.01315 0.00748 -3.13296 -3.13815 0.00459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.007402 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.566303e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 23 24 24 25 25 25 26 26 27 28 28 28 2 3 6 11 7 7 8 9 14 10 12 14 16 15 20 17 18 13 29 19 25 24 19 30 26 31 22 32 23 33 34 35 36 37 22 23 28 38 39 27 40 41 42 43 27 44 45 46 47 48 1.6387 1.6511 2.3085 1.8865 1.2961 1.2924 1.4036 1.425 1.4736 1.4433 1.4348 1.4345 1.425 1.4154 1.5091 1.404 1.4049 1.4034 1.0952 1.426 1.5178 1.4122 1.4086 1.0959 1.4092 1.0936 1.4131 1.0948 1.411 1.0936 1.0971 1.1026 1.1061 1.1034 1.4192 1.4215 1.5174 1.0959 1.0961 1.4066 1.0935 1.1062 1.1061 1.1031 1.4151 1.0952 1.0942 1.1071 1.1032 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 8 4 4 5 6 6 10 6 6 14 8 8 15 1 1 17 8 8 13 12 12 19 7 7 9 10 10 19 9 9 26 11 11 22 11 11 23 13 13 15 10 10 10 35 35 36 22 22 23 17 17 21 18 18 21 14 14 27 13 13 13 41 41 42 16 16 27 24 24 26 21 21 21 46 46 47 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 3 6 11 6 11 11 8 9 9 5 14 14 10 12 12 14 16 16 15 20 20 17 18 18 13 29 29 19 25 25 9 24 24 19 30 30 26 31 31 22 32 32 23 33 33 15 34 34 35 36 37 36 37 37 23 28 28 21 38 38 21 39 39 27 40 40 41 42 43 42 43 43 27 44 44 26 45 45 46 47 48 47 48 48 118.7143 102.5038 109.1625 119.2642 106.2215 99.0503 107.4473 105.6897 121.6967 123.6514 117.7964 118.5517 117.9268 122.081 119.9869 119.8369 123.1782 116.6777 117.1941 122.2702 120.4419 117.6532 119.1216 123.2249 121.8718 118.7669 119.3611 117.7109 121.7186 120.5699 121.1024 116.8406 122.0561 122.071 118.4741 119.4489 121.3194 119.0351 119.6196 117.8199 120.1888 121.9747 117.8204 120.9393 121.2307 121.1435 119.2759 119.5736 110.4183 109.8261 110.7244 108.3035 109.1813 108.3251 118.6496 120.8658 120.4803 121.2283 119.2236 119.548 121.252 119.214 119.5338 119.8577 118.2851 121.8572 111.1592 111.2419 111.5922 107.1247 107.7264 107.7922 120.768 119.0766 120.155 119.3178 120.0485 120.6336 110.7317 111.6513 111.5165 107.4651 107.13 108.1413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 11 11 2 2 3 3 6 6 1 1 9 9 1 1 8 8 4 4 5 5 6 6 12 12 6 6 10 10 6 6 16 16 6 6 14 14 8 8 20 20 8 8 8 15 15 15 1 1 18 18 1 1 17 17 8 8 29 29 12 12 25 25 12 12 12 19 19 19 7 7 9 9 10 10 30 30 9 9 31 31 11 11 32 32 11 11 33 33 23 23 28 28 22 22 28 28 22 22 22 23 23 23 14 14 40 40 16 16 44 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 26 26 26 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 20 20 20 20 20 20 17 17 17 17 18 18 18 18 13 13 13 13 19 19 19 19 25 25 25 25 25 25 24 24 24 24 19 19 19 19 26 26 26 26 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 28 28 28 28 28 28 27 27 27 27 27 27 27 8 9 8 9 8 9 17 18 17 18 17 18 10 12 10 12 14 16 14 16 9 24 9 24 15 20 15 20 13 29 13 29 7 24 7 24 26 31 26 31 19 30 19 30 35 36 37 35 36 37 22 32 22 32 23 33 23 33 19 25 19 25 15 34 15 34 41 42 43 41 42 43 27 40 27 40 13 34 13 34 27 44 27 44 21 38 21 38 21 39 21 39 17 38 17 38 18 39 18 39 46 47 48 46 47 48 26 45 26 45 24 45 24 -38.1573 -169.4844 95.3443 -35.9829 -150.2301 78.4427 144.9914 -34.8184 15.8812 -163.9285 -108.3036 71.8867 80.0703 -100.7642 -158.1101 21.0553 -131.0536 42.3649 106.2976 -80.2839 155.4871 -24.1727 -24.2938 156.0464 -179.4481 4.0629 1.3683 -175.1208 179.7363 -0.4207 -1.1149 178.728 -5.7224 173.9194 -179.5592 0.0826 -173.9408 4.2 -0.3293 177.8115 -0.3598 -179.4618 176.197 -2.9051 35.9735 -83.3956 157.0169 -140.4041 100.2267 -19.3607 -179.8346 -1.2855 -0.0333 178.5158 179.8129 0.9264 0.0144 -178.8721 -0.198 -179.922 179.9599 0.2359 1.2329 -179.7378 -179.0398 -0.0105 119.4799 -121.2314 -0.8055 -60.2363 59.0524 179.4783 -179.9281 0.0918 0.4156 -179.5645 -0.9648 -179.9912 178.1288 -0.8977 0.0822 -179.689 -178.048 2.1809 -0.3785 179.501 -178.9001 0.9794 0.4164 -179.7329 179.2995 -0.8498 0.7913 -179.0878 -178.4503 1.6706 -0.8113 179.3385 178.4333 -1.4169 100.7993 -18.9043 -140.0082 -78.4284 161.868 40.7641 -0.6641 179.2687 179.3153 -0.7519 0.4245 -179.5079 -179.8068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.3006999999997 AuxInfo=1/0/N:28,25,20,26,27,16,24,19,22,23,15,17,18,12,21,13,10,11,9,14,8,6,7,4,5,2,3,1/E:(9,10)(12,13)(24,25)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:48SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s6;s8;s1;s8;s12;s7s9;s10;s9;s11;s11;s13s15;s10;;s17s21;s18s21;s14;s13;s16;s24s26;s21;s12;s15;s16;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.440808 0.000000 1.450869 2.492737 0.000000 5.477530 6.023660 6.346732 0.000000 4.203595 4.713320 5.332607 2.159948 0.000000 1.752982 2.572670 2.583826 3.845105 3.039387 0.000000 4.450050 5.112933 5.357575 1.216142 1.221276 2.936645 0.000000 2.778752 2.963903 3.554601 3.698268 3.456264 1.453530 3.185886 0.000000 2.760699 3.897488 3.128854 3.447792 3.016097 1.433140 2.535834 2.445987 0.000000 3.471438 3.124353 4.542386 3.856336 3.466099 2.489429 3.502373 1.411695 3.601821 0.000000 1.716206 2.611538 2.583378 5.631773 3.900560 2.692921 4.448883 3.980426 3.202607 4.480600 0.000000 3.724913 3.997149 4.041478 4.164173 4.523709 2.456235 3.928546 1.405630 2.944630 2.451340 5.087407 0.000000 4.940246 4.921669 5.294396 4.710249 5.397306 3.747175 4.780424 2.432747 4.280289 2.837193 6.345451 1.399412 0.000000 3.956434 4.957220 4.509325 2.310718 2.315147 2.472056 1.481076 3.112245 1.412608 3.969332 4.046979 3.596434 4.714817 0.000000 4.742994 4.236328 5.672576 4.436055 4.550456 3.755822 4.433462 2.412194 4.743549 1.406404 5.868607 2.789116 2.425733 4.996065 0.000000 3.197758 4.528010 2.908014 4.642452 4.323618 2.475544 3.805627 3.502406 1.411378 4.805809 3.629120 3.631455 4.987179 2.425756 5.882561 0.000000 2.694905 3.631689 2.911234 6.776121 5.074972 3.858832 5.570666 5.216482 4.083288 5.837617 1.401769 6.178633 7.492088 4.957549 7.211665 4.069486 0.000000 2.718921 3.263832 3.864252 5.065494 3.044098 3.084450 3.898924 4.201190 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6.634028 6.834774 7.908893 6.591387 8.152053 4.298149 9.081497 10.323826 6.715840 9.524506 6.864055 3.794773 3.789106 10.513709 7.241789 1.491180 2.518184 2.507675 7.152424 11.579244 7.249555 7.401146 0.000000 3.832403 4.401778 3.783596 4.550356 4.961533 2.662833 4.247844 2.166267 2.738002 3.435289 5.169159 1.089372 2.158089 3.533923 3.878460 3.007208 6.077892 5.736821 3.407090 4.711734 7.717094 7.298033 7.015176 4.323180 2.707665 3.916512 4.489671 9.134428 0.000000 5.491263 4.795292 6.530881 4.987515 5.011109 4.641046 5.059730 3.402151 5.673821 2.157717 6.489013 3.879616 3.409860 5.827027 1.090531 6.874661 7.858231 6.231044 2.149427 2.689463 8.644195 8.830973 7.415681 7.085386 4.669497 7.963281 8.058236 9.916774 4.968956 0.000000 2.889248 4.199994 2.136113 5.571693 5.101063 2.709273 4.707690 3.714277 2.179049 5.041116 3.573667 3.774623 5.123137 3.428165 6.100021 1.101718 3.837587 4.568886 6.143007 5.644904 5.741023 4.975233 5.559666 3.904912 5.751673 2.160946 3.423873 7.083229 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4.405887 1.443279 3.736895 0.000000 1.886487 2.876387 2.832879 5.372709 4.856109 3.202811 4.711697 4.330329 3.643108 4.761339 0.000000 3.936358 4.215074 4.522818 5.774851 3.973961 2.483522 4.487666 1.434765 2.947922 2.492298 5.441421 0.000000 5.044316 4.962890 5.607741 6.898063 4.934625 3.768734 5.631705 2.480813 4.340909 2.897821 6.643358 1.403391 0.000000 4.213602 5.420010 4.869753 2.373391 2.379614 2.474352 1.473646 3.475795 1.434531 4.551813 4.323889 3.971783 5.275258 0.000000 4.791032 4.106269 5.933340 6.741269 4.486740 3.714085 5.555616 2.440029 4.888517 1.415441 6.090427 2.807448 2.468871 5.708529 0.000000 3.232393 4.642276 3.103224 4.781820 4.280586 2.506701 3.803560 3.320380 1.425004 4.706123 4.049572 3.347216 4.693517 2.433947 5.717926 0.000000 2.826377 4.069086 3.043564 5.710662 5.681295 4.116008 5.234594 5.363692 4.103450 6.006750 1.403956 6.304107 7.589756 4.626596 7.337158 4.166553 0.000000 2.848213 3.231617 4.116897 5.283508 4.718703 3.683514 4.764718 4.689715 4.371097 4.747516 1.404922 5.998278 7.101293 4.810427 6.078845 5.106807 2.471116 0.000000 5.379971 4.887140 6.215495 7.316989 5.138011 4.227844 6.081791 2.824414 5.135334 2.470836 6.898259 2.421582 1.425973 6.015148 1.408627 5.721825 8.023584 7.110888 0.000000 3.749661 3.146096 5.321767 5.389882 3.376660 2.907962 4.401022 2.585760 4.267581 1.509087 4.329490 3.889741 4.404653 4.857705 2.538761 5.403545 5.679933 3.889953 3.845749 0.000000 4.690644 5.461419 5.380073 5.849776 6.211858 5.548500 5.802943 6.792582 5.703804 7.079166 2.804251 7.987289 9.228937 5.763493 8.456521 6.186059 2.467874 2.468280 9.415584 6.254005 0.000000 4.143506 5.221294 4.442002 5.933896 6.300867 5.212440 5.751406 6.514156 5.144615 7.052104 2.412416 7.540189 8.840240 5.352786 8.425001 5.323251 1.413107 2.834219 9.213879 6.505641 1.419181 0.000000 4.156393 4.604168 5.226106 5.528721 5.458366 4.880480 5.331686 5.976167 5.356850 6.026798 2.411417 7.287608 8.427600 5.509837 7.366401 6.077964 2.833642 1.410970 8.438467 5.037002 1.421451 2.443151 0.000000 5.234827 6.605699 5.559899 2.764291 3.597024 3.777872 2.458721 4.757461 2.490528 5.921758 5.201191 5.010050 6.290559 1.412226 7.023607 2.824888 5.148671 5.814136 7.189824 6.268520 6.290436 5.725717 6.323732 0.000000 6.225839 6.247773 6.486486 7.934973 6.143614 5.035466 6.707401 3.879898 5.318308 4.415492 7.894000 2.552096 1.517847 6.199943 3.856977 5.377007 8.711786 8.480964 2.557117 5.921685 10.513747 10.004163 9.804289 6.991093 0.000000 4.475391 5.977464 4.094192 4.982158 5.052118 3.788844 4.275157 4.634873 2.470699 6.032796 4.970753 4.519166 5.800718 2.802699 7.022823 1.409248 4.736022 6.057904 6.936963 6.693689 6.678604 5.696554 6.822294 2.435301 6.262008 0.000000 5.349617 6.849018 5.243835 4.157228 4.787779 4.294521 3.760578 5.232823 2.873912 6.555495 5.491509 5.239025 6.519092 2.439463 7.600068 2.455406 5.206974 6.379831 7.596165 7.070684 6.737259 5.898294 6.943799 1.406644 7.018003 1.415143 0.000000 6.207813 6.934327 6.845729 6.583126 7.278631 6.950315 6.793079 8.207471 7.023623 8.448755 4.321452 9.416863 10.665465 6.883272 9.825732 7.517375 3.858732 3.855331 10.828746 7.521148 1.517410 2.554644 2.551709 7.253384 11.957490 7.857789 7.741983 0.000000 4.097315 4.727296 4.351292 5.716967 4.268917 2.717011 4.478466 2.184129 2.633468 3.476127 5.551773 1.095197 2.162446 3.653665 3.902520 2.650411 6.193402 6.300942 3.419484 4.764713 8.050801 7.443463 7.530516 4.445722 2.759002 3.652142 4.445900 9.464673 0.000000 5.509083 4.582406 6.743508 7.380151 5.109561 4.597642 6.273161 3.434565 5.846918 2.164144 6.674723 3.903091 3.454999 6.593421 1.095890 6.742158 7.994272 6.470751 2.168667 2.724130 8.896110 9.006008 7.700204 7.943805 4.724738 8.060042 8.598182 10.211440 4.998156 0.000000 2.848377 4.157159 2.359426 5.751520 4.983340 2.746901 4.699499 3.314170 2.177012 4.651815 4.049344 3.215142 4.455238 3.430170 5.553944 1.093621 4.225196 5.217652 5.481880 5.452262 6.459573 5.528961 6.309961 3.918004 5.085124 2.169196 3.441184 7.867554 2.564044 6.576442 0.000000 2.921471 4.334686 2.535340 6.154735 6.127398 4.299293 5.603077 5.495741 4.067302 6.327768 2.171491 6.218880 7.512272 4.725229 7.591935 3.752442 1.094765 3.452789 8.104894 6.244903 3.469006 2.198594 3.927925 5.076612 8.489603 4.182018 4.840248 4.751439 5.951188 8.343355 3.685392 0.000000 2.971416 2.852725 4.476203 5.438494 4.466564 3.551250 4.808584 4.286859 4.536071 4.039930 2.179385 5.672057 6.630163 5.038645 5.298677 5.429024 3.456917 1.093630 6.445770 2.990516 3.463737 3.927668 2.187919 6.212304 8.078673 6.528641 6.879980 4.738346 6.155383 5.566605 5.490788 4.345728 0.000000 6.393358 5.773408 7.172428 8.299210 6.104473 5.324828 7.089155 3.921493 6.211064 3.455016 7.939958 3.417035 2.183396 7.062709 2.171043 6.747654 9.081959 8.117205 1.097136 4.708916 10.459106 10.278399 9.444856 8.206608 2.756741 7.928099 8.594743 11.868177 4.328971 2.488944 6.466090 9.152552 7.400193 0.000000 3.775464 3.597513 5.373739 4.374813 2.527553 2.631054 3.491746 2.759457 3.812713 2.157309 3.972862 4.137848 4.884963 4.133002 3.364066 5.092045 5.236488 3.436938 4.550222 1.102576 5.606959 5.926320 4.435969 5.521509 6.375643 6.265352 6.455004 6.804906 4.851172 3.662775 5.344513 5.879681 2.676263 5.480104 0.000000 3.260883 2.348351 4.843993 5.994628 4.184522 3.178668 5.034982 3.054193 4.572975 2.152486 3.788905 4.367664 4.932267 5.322841 3.128923 5.550288 5.188780 3.315868 4.400782 1.106137 5.768689 6.021205 4.526702 6.702431 6.431802 6.878297 7.383847 7.072330 5.185240 3.254006 5.451300 5.783879 2.348761 5.242969 1.790320 0.000000 4.817271 4.034431 6.384192 5.988923 3.945365 3.951204 5.098812 3.464489 5.271834 2.161775 5.324595 4.623197 4.878750 5.743588 2.650473 6.446343 6.689413 4.713929 4.041354 1.103385 7.034450 7.427289 5.733759 7.149665 6.360657 7.719303 8.032620 8.205774 5.581664 2.401382 6.507379 7.305740 3.718750 4.715195 1.797932 1.791219 0.000000 4.996643 6.168184 5.009122 6.513720 7.128612 6.063170 6.439835 7.393833 5.801651 8.035700 3.407251 8.322234 9.653990 5.928963 9.405373 5.791894 2.170293 3.930141 10.123995 7.560552 2.179272 1.095947 3.437895 6.063873 10.737968 5.929317 6.072465 2.760481 8.112631 10.029909 6.015099 2.528100 5.023536 11.195570 6.962168 7.094291 8.498841 0.000000 5.016550 5.222954 6.211999 5.841830 5.759142 5.549287 5.758926 6.535403 6.132530 6.381169 3.406640 7.911510 8.973443 6.177357 7.663485 6.988515 3.929769 2.168425 8.840246 5.196990 2.181313 3.437629 1.096135 7.039363 10.404703 7.759169 7.792670 2.754453 8.253737 7.861405 7.254297 5.023978 2.513125 9.803183 4.581950 4.721980 5.708289 4.345580 0.000000 6.166877 7.492192 6.582937 2.413240 3.852996 4.629317 2.619513 5.581907 3.463025 6.631517 5.933530 5.881455 7.101939 2.157244 7.723060 3.917787 5.845485 6.380727 7.936381 6.857236 6.637607 6.212892 6.713151 1.093512 7.795182 3.441210 2.190464 7.420344 5.375826 8.585905 5.010883 5.873807 6.780441 8.928557 6.008127 7.361794 7.652073 6.494719 7.323898 0.000000 6.556182 6.409714 6.694348 8.902428 7.058105 5.703689 7.648206 4.520763 6.086016 4.922653 8.331499 3.278752 2.177059 7.095009 4.216634 6.027531 9.160703 8.951492 2.880314 6.414057 11.041377 10.500237 10.318384 7.904434 1.106172 6.951901 7.840076 12.518665 3.522293 4.972056 5.558466 8.895126 8.523997 2.818785 7.000902 6.792560 6.821306 11.234797 10.931208 8.761270 0.000000 7.133040 7.122257 7.501753 8.194755 6.400012 5.718294 7.028401 4.529720 5.977930 4.916116 8.721471 3.289521 2.178061 6.675814 4.204027 6.164141 9.572630 9.212133 2.873731 6.379107 11.258335 10.819187 10.503463 7.435570 1.106126 6.969486 7.567863 12.667543 3.537412 4.947028 6.004584 9.402676 8.756291 2.805553 6.802844 7.018655 6.677758 11.569344 11.039276 8.131718 1.779802 0.000000 6.210993 6.500947 6.259615 7.768548 6.218753 5.027101 6.575693 4.100010 5.019547 4.939680 7.843632 2.666957 2.180120 5.872265 4.648094 4.849520 8.504033 8.570694 3.477814 6.426811 10.429126 9.800264 9.855754 6.475781 1.103079 5.553463 6.331723 11.860432 2.411475 5.607882 4.585001 8.171971 8.303302 3.828118 6.746332 6.909044 6.996090 10.445923 10.538029 7.301803 1.784218 1.784927 0.000000 5.010303 6.508532 4.270028 6.051394 6.126031 4.666941 5.370356 5.416378 3.452961 6.832219 5.592158 5.139644 6.330326 3.897860 7.745396 2.164629 5.202722 6.797631 7.544201 7.566858 7.301458 6.180210 7.556595 3.430471 6.607612 1.095214 2.181573 8.464094 4.186685 8.802134 2.482282 4.453912 7.317825 8.487116 7.218773 7.673373 8.610079 6.279887 8.546993 4.355813 7.187771 7.367922 5.795057 0.000000 6.356256 7.890549 6.113515 4.811548 5.730906 5.388518 4.629997 6.309423 3.968125 7.638532 6.401787 6.236187 7.469002 3.432232 8.658008 3.447965 5.952571 7.302941 8.597365 8.151452 7.397921 6.510793 7.751125 2.171973 7.841697 2.185877 1.094239 8.273125 5.380546 9.662764 4.345081 5.518072 7.869008 9.569525 7.507084 8.466432 9.102509 6.522269 8.600448 2.531821 8.661256 8.349575 7.072388 2.522889 0.000000 6.666014 7.463005 7.389344 6.027329 6.996059 7.054191 6.432487 8.331658 7.028329 8.592044 4.813261 9.535384 10.798610 6.664333 9.980776 7.624390 4.403687 4.285492 10.980020 7.654797 2.171982 3.159826 2.997077 6.946211 12.084903 7.872211 7.560841 1.107082 9.564443 10.374392 8.115276 5.284501 5.101003 12.026793 6.820503 7.355154 8.298151 3.328807 3.046736 6.956061 12.727880 12.724073 11.971518 8.551967 8.036809 0.000000 6.697465 7.533643 7.092541 7.276265 8.089949 7.594970 7.498022 8.894119 7.538217 9.246699 4.844296 10.027125 11.312951 7.423561 10.631112 7.851540 4.089682 4.636520 11.567203 8.413786 2.180596 2.684750 3.455167 7.638722 12.543240 8.055983 7.961567 1.103243 9.982003 11.071955 8.168616 4.802051 5.600602 12.619971 7.722694 7.930337 9.156598 2.448375 3.795158 7.816474 13.081511 13.297358 12.372854 8.545086 8.388207 1.782108 0.000000 6.702533 7.196440 7.446061 7.292648 7.822754 7.532648 7.481826 8.703528 7.774896 8.776744 4.843033 9.982091 11.165033 7.690464 10.108452 8.344121 4.587888 4.140914 11.199790 7.714061 2.179824 3.388661 2.763661 8.176909 12.514645 8.794684 8.725193 1.104435 10.129752 10.385522 8.634647 5.535741 4.868535 12.203053 7.062338 7.193473 8.293295 3.688142 2.600171 8.346572 13.037981 13.216804 12.499307 9.419625 9.304752 1.779235 1.787648 0.000000 0.2293899 0.1306756 0.1149466 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= 314 314 314 314 314 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 115128 LenC2= 19259 LenP2D= 58301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.07D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 314 314 316 316 316 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1617.79156091529 -1617.28037726155 0.511183653741 -1618.18267461794 -0.902297356392 -1618.59470663871 -0.412032020772 -1618.63677623444 -0.042069595727 -1618.66510057118 -0.028324336737 -1618.70304326743 -0.037942696252 -1618.70621097859 -0.003167711160 -1618.70668864564 -0.000477667054 -1618.70671713930 -0.000028493660 -1618.70672230481 -0.000005165504 -1618.70662059795 0.000101706856 -1618.70662997219 -0.000009374240 -1618.70662354367 0.000006428517 -1618.70663049926 -0.000006955583 -1618.70663097395 -0.000000474696 -1618.70663099964 -0.000000025690 -1618.70663100183 -0.000000002192 -1618.70663100187 -0.000000000036 -1618.70663100196 -0.000000000093 -1618.70663100194 0.000000000025 -1618.70663100 21 1.614382247577e+03 -9.696041215202e+03 3.510755017615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41632740e+00 1.44400180e+00 -7.25804050e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029449953 0.083002523 -0.082802679 0.069358466 -0.172693578 -0.033904784 -0.000943983 0.055378621 0.175203116 0.072160220 0.040219678 -0.054420561 -0.058600097 -0.066919418 -0.025074957 0.028514905 0.027040598 -0.033679202 -0.009851113 0.026014481 0.067608317 -0.009309345 -0.002167006 0.002354272 -0.007392471 -0.014919112 0.003574700 0.001042350 -0.003677691 -0.004115340 -0.061659532 0.011089483 -0.023208742 -0.002369818 -0.000510070 0.001026616 0.005740717 0.002267571 0.000901516 -0.001717462 0.008646074 0.009185963 -0.001219764 -0.004723662 -0.005092580 0.001742176 -0.008068901 0.011647716 0.007098132 0.000228363 0.019733046 0.017517778 -0.005999581 -0.014272061 0.004814249 -0.000375945 0.000343833 -0.013562612 -0.010195170 -0.004187198 -0.006585432 0.001136242 0.000574525 -0.002216866 -0.000147898 -0.002184063 0.001415000 -0.000241356 -0.000404466 0.004961596 -0.002316366 -0.015977989 0.008909997 0.005815927 0.005549548 -0.004328492 0.011469796 0.006437391 -0.003094597 0.010193278 0.006372621 -0.013036295 0.001360420 -0.005043574 -0.001689168 0.002712474 0.002892865 -0.000348573 -0.002501613 -0.002962335 0.000905376 0.001188705 -0.006674844 0.001644124 0.000142264 -0.000852755 -0.010734437 0.001371162 0.008235577 0.005284188 -0.000370091 -0.000597483 0.006805497 -0.002043878 0.000497776 -0.000615227 0.001545031 -0.002178197 0.004355436 -0.000444985 -0.003679796 -0.003444098 0.000647882 0.002612227 -0.000421296 0.000184986 -0.003856093 0.000181413 -0.000404849 -0.001494473 0.002808524 -0.002297057 -0.002149490 0.000318036 0.004820363 0.000041677 -0.000370070 0.000661068 0.004419377 -0.000088576 0.000782143 0.001892403 -0.000799536 0.003521701 -0.000738218 0.000251499 0.001897502 -0.003056490 -0.000930830 0.000485288 0.003644435 -0.001050037 -0.002805399 -0.002141147 0.175203116 0.028715965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1618.80759933703 -1618.80756678678 0.000032550251 -1618.80756648541 0.000000301362 -1618.80765842888 -0.000091943469 -1618.80766378896 -0.000005360073 -1618.80761385922 0.000049929733 -1618.80766392662 -0.000050067394 -1618.80766780916 -0.000003882543 -1618.80766789845 -0.000000089289 -1618.80766789985 -0.000000001405 -1618.80766790027 -0.000000000413 -1618.80766790064 -0.000000000376 -1618.80766790065 -0.000000000010 -1618.80766790065 0.000000000002 -1618.80766790 14 1.611822785695e+03 -9.423171608792e+03 3.376811645973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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41.460724 41.551802 191.649466 121.097485 29.116464 29.117008 29.118922 29.119215 22.046842 22.046752 15.955412 15.953414 15.955084 15.953486 15.953882 15.956730 15.955370 15.955568 15.954270 15.954550 15.953674 15.955208 15.955640 15.954926 15.954909 15.954655 15.952685 15.954211 15.955950 15.955907 15.954668 18.404186 17.465464 17.471182 17.477428 2.489475 2.604052 2.812433 1.846305 2.855591 1.609638 1.527547 1.564151 1.826165 1.664489 1.545051 1.666810 1.622223 1.761404 1.837499 1.463480 1.889556 2.271303 1.550422 1.541378 1.463615 1.518163 1.672786 1.606631 1.577850 1.828312 1.631980 1.627290 1.636823 1.814493 1.384567 1.334056 1.337138 1.858790 1.395229 1.609717 1.519938 1.440866 1.561131 1.175627 1.384226 1.310237 1.967695 1.002140 1.293125 1.147987 1.322346 1.213619 1.209533 1.246079 1.356521 1.147873 1.309802 1.432863 1.371455 1.245424 1.399952 1.362876 1.500450 1.818160 1.517396 2.166016 1.834813 1.723866 1.721705 2.055142 1.919106 1.769838 2.348108 1.584368 1.747443 2.006105 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105.855126 105.852842 105.851032 105.839071 495.377625 1.611822785695D+03 PT98249.600S Sun Mar 4 12:26:04 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.094285 -0.527158 -0.554742 -0.144286 -0.179966 -0.714867 -0.000240 0.297135 0.375899 0.398157 -0.094383 -0.478654 0.513725 0.234402 -0.387557 -0.337408 -0.269205 -0.075961 -0.461277 -0.875569 0.492541 -0.422330 -0.407566 -0.342150 -0.829390 -0.237944 -0.229110 -0.816651 0.258239 0.237345 0.321374 0.280090 0.239582 0.238095 0.242169 0.287609 0.223941 0.250096 0.255411 0.260782 0.225827 0.233713 0.232859 0.240785 0.243279 0.237116 0.230198 0.241759 0.00000 -14.20699 -14.04746 -9.98252 -9.98050 -9.95852 -9.95720 -9.94054 -9.93888 -9.93783 -9.93528 -9.93333 -9.93227 -9.93138 -9.93120 -9.92857 -9.92559 -9.92536 -9.92073 -9.91656 -9.91323 -9.90592 -9.90100 -9.88114 -7.85250 -5.87320 -5.87108 -5.86743 -1.10491 -0.95247 -0.94895 -0.87600 -0.86903 -0.81235 -0.80549 -0.78211 -0.74390 -0.72974 -0.72524 -0.70422 -0.69932 -0.66992 -0.65794 -0.65579 -0.64010 -0.60384 -0.59898 -0.58352 -0.57265 -0.56246 -0.53858 -0.53612 -0.52297 -0.49317 -0.47674 -0.47212 -0.46765 -0.45519 -0.44388 -0.44258 -0.43890 -0.43254 -0.42943 -0.42352 -0.41645 -0.40565 -0.40036 -0.39841 -0.39213 -0.38842 -0.38709 -0.38253 -0.36660 -0.36475 -0.36082 -0.35920 -0.35508 -0.35359 -0.34384 -0.33759 -0.33413 -0.33344 -0.32202 -0.31945 -0.31614 -0.31022 -0.28711 -0.27269 -0.26350 -0.26170 -0.25152 -0.24983 -0.24795 -0.24176 -0.24033 -0.23754 -0.23110 -0.22804 -0.21886 -0.19942 -0.15145 -0.13351 -0.07255 -0.06427 -0.05930 -0.05405 -0.04068 -0.03764 -0.02294 0.00260 0.01553 0.05481 0.07010 0.07465 0.07619 0.08552 0.08896 0.09281 0.10015 0.10254 0.10914 0.11439 0.12506 0.12787 0.13180 0.13358 0.13678 0.14101 0.14529 0.14638 0.14955 0.15303 0.15706 0.16381 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74114 1.22720 0.97983 1.00353 1.15632 0.64097 1.79735 1.79681 1.79511 0.20994 0.20927 0.20946 0.69507 0.69461 0.67373 0.53796 0.39859 0.36375 1.13287 0.85889 0.98121 1.01859 1.16495 0.87222 1.21476 0.46879 0.32069 0.49347 1.13286 0.85892 0.97990 1.01517 1.22279 1.16234 0.86568 0.50379 0.47391 0.31688 1.13276 0.85883 0.99037 0.93211 1.00342 1.09138 1.18999 0.30465 0.34966 0.36134 1.13277 0.85880 0.99117 0.93947 1.02513 0.95088 1.30635 0.30940 0.25678 0.41850 1.15980 0.83020 0.86594 0.88692 1.00793 0.91948 0.95026 0.19589 0.07433 0.35717 1.15965 0.83049 0.89175 0.65755 0.95289 0.96001 0.99823 0.17990 0.17934 0.17826 1.17439 0.81385 0.76342 0.39569 0.82985 0.88743 0.85132 0.00750 0.01884 0.10940 1.17437 0.81394 0.76093 0.38607 0.81136 0.82853 0.93303 0.18363 -0.07320 -0.00003 1.17448 0.81382 0.76666 0.41681 0.91949 0.83612 0.79067 -0.11019 -0.04329 0.02582 1.17446 0.81388 0.74960 0.59771 0.78757 0.87906 0.90117 -0.00826 0.15945 0.02521 1.17436 0.81384 0.75356 0.55848 0.91269 0.88588 0.81965 0.08939 0.23713 0.24265 1.17441 0.81398 0.75787 0.39836 0.90950 0.85879 0.80831 -0.16092 -0.09476 0.06072 1.17437 0.81381 0.76189 0.41487 0.86310 0.93193 0.77791 0.15919 -0.11491 -0.02940 1.17438 0.81402 0.75353 0.54800 0.90904 0.87764 0.83053 0.03930 0.20594 0.23130 1.17437 0.81399 0.75442 0.54815 0.78008 0.92033 0.92008 0.23768 0.05627 0.10238 1.17439 0.81403 0.75600 0.54254 0.89513 0.80841 0.90822 -0.02869 0.17138 0.20276 1.17439 0.81400 0.75725 0.53143 0.92832 0.81850 0.86678 0.06831 0.19012 0.05132 1.17442 0.81400 0.75645 0.56963 0.93685 0.85859 0.80112 0.18652 0.10293 0.15437 1.17415 0.81425 0.71993 0.76145 0.90928 0.93007 0.90827 0.20545 0.22667 0.19783 1.17446 0.81405 0.76302 0.38621 0.89537 0.79690 0.86724 -0.11650 0.05414 -0.09233 1.17440 0.81405 0.75362 0.55192 0.90939 0.82036 0.87851 0.15442 0.21793 0.11116 1.17439 0.81405 0.75285 0.55730 0.89636 0.82323 0.89069 0.04454 0.19634 0.21250 1.17439 0.81399 0.75601 0.57238 0.76248 0.89991 0.95115 0.20572 0.12111 0.09335 1.17419 0.81432 0.72307 0.73335 0.90050 0.91904 0.91448 0.19043 0.22804 0.21274 1.17443 0.81409 0.75848 0.55138 0.75148 0.90055 0.94577 0.19886 0.02679 0.13254 1.17440 0.81414 0.75432 0.54596 0.77754 0.92738 0.90570 0.22126 0.13340 -0.03190 1.17419 0.81433 0.72349 0.73336 0.87524 0.93201 0.92777 0.15300 0.23489 0.23111 0.51570 0.22582 0.51552 0.24552 0.50653 0.18364 0.50648 0.20737 0.51026 0.22465 0.51505 0.24951 0.50455 0.22682 0.50123 0.23053 0.51134 0.27190 0.51462 0.24304 0.51417 0.24292 0.50679 0.21137 0.50710 0.25751 0.50742 0.25992 0.51121 0.26056 0.51405 0.24268 0.51388 0.24310 0.50543 0.25018 0.51023 0.26172 0.50836 0.25960 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.869351 -0.526447 -0.532235 -0.214520 -0.189251 -0.247929 0.011934 0.148287 0.181362 0.409642 -0.079860 -0.487642 0.473747 0.247220 -0.383677 -0.307737 -0.244166 -0.200425 -0.354886 -0.847344 0.457460 -0.385762 -0.362240 -0.350490 -0.810159 -0.254373 -0.222194 -0.799379 0.258482 0.238960 0.309823 0.286144 0.265093 0.235447 0.268625 0.268242 0.216758 0.242342 0.242907 0.281839 0.235388 0.232665 0.228221 0.243265 0.243025 0.244389 0.228056 0.232044 0.00000 -2.56621490e-01 1.10637940e+00 1.51144270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6523 2.8121 0.3842 2.9122 -129.9130 -163.5712 -186.4391 -0.2239 3.2870 25.1961 30.0614 -3.5968 -26.4647 -0.2239 3.2870 25.1961 -4.4852 73.7328 -36.8755 3.8083 -37.4572 -17.3285 2.6261 -1.5637 -24.0007 -8.1804 -7050.2520 -3452.2976 -2453.2238 -129.6281 57.4769 -142.7512 157.8414 -46.3962 170.5957 -1992.0923 -1727.0707 -969.9787 108.4914 -52.7093 -4.5714 0 -1618.8076679 3.725E-9 1.529E-5 22.3499442,-2.6740973,-19.675847,-0.1664695,2.4437899,18.732665 C01 [X(C21H20N2O4S1)] -0.2566215 1.1063794 0.1511443 @ -0.000024788 0.000062200 0.000001789 0.000012522 -0.000045252 -0.000007829 0.000002636 0.000002043 0.000000250 0.000003341 -0.000007466 0.000000057 -0.000018768 0.000022739 0.000006052 0.000016806 -0.000016030 -0.000017648 0.000016284 -0.000022935 -0.000008908 -0.000007407 0.000023371 0.000018717 0.000002235 -0.000005780 -0.000014258 0.000002250 0.000000029 -0.000010787 0.000018735 -0.000007881 -0.000034104 0.000000848 -0.000004087 0.000001738 -0.000007488 0.000003532 0.000005923 0.000013207 -0.000015516 0.000004205 -0.000002269 0.000004098 -0.000004171 -0.000020946 0.000011778 0.000014727 -0.000045387 -0.000012542 0.000012035 0.000032590 -0.000012299 0.000058290 0.000002826 0.000000521 0.000001936 -0.000005480 -0.000002741 0.000009563 0.000029235 -0.000027793 -0.000068460 0.000019381 0.000011229 0.000023207 -0.000044463 0.000009217 0.000005261 -0.000010269 0.000009165 0.000014019 -0.000003045 -0.000002357 -0.000003252 0.000003832 -0.000009166 0.000003548 0.000000767 0.000001163 -0.000015466 0.000015192 0.000026022 -0.000006561 0.000001138 -0.000000909 -0.000002382 -0.000001347 0.000000020 0.000003608 0.000001116 0.000000932 -0.000003548 0.000005397 0.000004667 -0.000005528 0.000003282 0.000003301 -0.000010738 -0.000001010 0.000000468 0.000004233 0.000005352 0.000005840 0.000003344 -0.000005528 -0.000001298 -0.000000869 0.000001774 -0.000004648 0.000004511 0.000001871 0.000010684 -0.000003864 0.000003267 0.000012249 -0.000000168 0.000002515 -0.000002162 -0.000001077 0.000001002 0.000002323 0.000000628 -0.000001553 -0.000000590 0.000001894 0.000001038 0.000004540 0.000000678 -0.000002326 0.000001385 -0.000002058 0.000000112 0.000001361 -0.000003174 -0.000001669 -0.000017955 0.000009886 -0.000014858 -0.000008017 0.000008992 -0.000001952 -0.000007452 0.000005756 376.3006999999997 AuxInfo=1/0/N:25,20,26,27,16,24,19,15,12,13,10,9,8,14,6,7,4,5;28,22,23,17,18,21,11,2,3,1/E:(17,18);(2,3)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:48S3O1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s4s5;s6;s6;s8;s1;s8;s12;s7s9;s10;s9;s11;s11;s13s15;s10;;s17s21;s18s21;s14;s13;s16;s24s26;s21;s12;s15;s16;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000266231 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H20N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.3006999999997 0 1 AuxInfo=1/0/N:25,20,26,27,16,24,19,15,12,13,10,9,8,14,6,7,4,5;28,22,23,17,18,21,11,2,3,1/E:(17,18);(2,3)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:48S3O1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s4s5;s6;s6;s8;s1;s8;s12;s7s9;s10;s9;s11;s11;s13s15;s10;;s17s21;s18s21;s14;s13;s16;s24s26;s21;s12;s15;s16;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6652.inp" -scrdir="/scratch/" chk=000266231-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 000266231 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000028 0.082396 0.024885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.246742e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2815.7295075497 328 764 328 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.3006999999997 AuxInfo=1/0/N:25,20,26,27,16,24,19,15,12,13,10,9,8,14,6,7,4,5;28,22,23,17,18,21,11,2,3,1/E:(17,18);(2,3)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:48S3O1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s4s5;s6;s6;s8;s1;s8;s12;s7s9;s10;s9;s11;s11;s13s15;s10;;s17s21;s18s21;s14;s13;s16;s24s26;s21;s12;s15;s16;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638689 0.000000 1.651101 2.830415 0.000000 5.844117 6.804326 6.820653 0.000000 4.736133 5.301325 5.971538 2.281841 0.000000 2.308483 3.106833 3.432444 4.125310 2.648344 0.000000 4.834435 5.750334 5.845254 1.296124 1.292419 2.907520 0.000000 3.040107 3.239636 4.090654 5.015262 3.080031 1.403616 3.733300 0.000000 3.023030 4.248670 3.607686 3.651507 2.877166 1.424953 2.532500 2.470306 0.000000 3.631808 3.188513 4.946035 5.593695 3.419135 2.439414 4.405887 1.443278 3.736895 0.000000 1.886486 2.876387 2.832879 5.372709 4.856109 3.202812 4.711697 4.330329 3.643108 4.761339 0.000000 3.936358 4.215074 4.522818 5.774850 3.973960 2.483522 4.487665 1.434765 2.947922 2.492297 5.441420 0.000000 5.044316 4.962890 5.607741 6.898063 4.934625 3.768734 5.631705 2.480813 4.340909 2.897821 6.643358 1.403392 0.000000 4.213603 5.420011 4.869754 2.373390 2.379614 2.474352 1.473646 3.475796 1.434531 4.551814 4.323889 3.971784 5.275258 0.000000 4.791032 4.106268 5.933340 6.741269 4.486739 3.714085 5.555615 2.440028 4.888518 1.415440 6.090427 2.807449 2.468871 5.708530 0.000000 3.232393 4.642276 3.103224 4.781820 4.280586 2.506701 3.803560 3.320380 1.425003 4.706122 4.049571 3.347215 4.693517 2.433948 5.717926 0.000000 2.826377 4.069087 3.043564 5.710661 5.681295 4.116008 5.234594 5.363692 4.103450 6.006750 1.403956 6.304107 7.589756 4.626596 7.337158 4.166553 0.000000 2.848213 3.231617 4.116897 5.283507 4.718703 3.683514 4.764718 4.689715 4.371098 4.747516 1.404922 5.998277 7.101293 4.810427 6.078845 5.106807 2.471116 0.000000 5.379972 4.887140 6.215495 7.316989 5.138010 4.227843 6.081790 2.824414 5.135334 2.470835 6.898259 2.421583 1.425973 6.015149 1.408627 5.721824 8.023585 7.110887 0.000000 3.749661 3.146096 5.321767 5.389882 3.376660 2.907962 4.401023 2.585759 4.267582 1.509087 4.329490 3.889741 4.404652 4.857706 2.538760 5.403545 5.679934 3.889953 3.845748 0.000000 4.690643 5.461419 5.380073 5.849776 6.211858 5.548500 5.802943 6.792581 5.703803 7.079166 2.804251 7.987288 9.228937 5.763492 8.456521 6.186059 2.467874 2.468280 9.415584 6.254005 0.000000 4.143505 5.221295 4.442002 5.933896 6.300867 5.212440 5.751406 6.514156 5.144614 7.052104 2.412416 7.540189 8.840240 5.352786 8.425000 5.323251 1.413106 2.834219 9.213879 6.505641 1.419182 0.000000 4.156392 4.604168 5.226106 5.528721 5.458366 4.880481 5.331686 5.976166 5.356851 6.026798 2.411417 7.287608 8.427600 5.509837 7.366401 6.077964 2.833642 1.410970 8.438467 5.037002 1.421451 2.443152 0.000000 5.234827 6.605699 5.559899 2.764291 3.597024 3.777872 2.458721 4.757462 2.490528 5.921758 5.201190 5.010050 6.290560 1.412226 7.023608 2.824889 5.148671 5.814136 7.189824 6.268521 6.290436 5.725716 6.323732 0.000000 6.225840 6.247774 6.486487 7.934972 6.143614 5.035466 6.707400 3.879898 5.318308 4.415491 7.894000 2.552096 1.517847 6.199943 3.856978 5.377007 8.711787 8.480964 2.557116 5.921684 10.513747 10.004163 9.804289 6.991094 0.000000 4.475390 5.977464 4.094192 4.982158 5.052118 3.788844 4.275156 4.634873 2.470699 6.032795 4.970752 4.519166 5.800718 2.802699 7.022823 1.409248 4.736021 6.057904 6.936963 6.693689 6.678603 5.696553 6.822293 2.435301 6.262008 0.000000 5.349617 6.849019 5.243836 4.157228 4.787779 4.294521 3.760578 5.232824 2.873912 6.555496 5.491509 5.239025 6.519093 2.439463 7.600069 2.455407 5.206974 6.379831 7.596165 7.070685 6.737259 5.898293 6.943799 1.406644 7.018004 1.415144 0.000000 6.207813 6.934328 6.845729 6.583126 7.278632 6.950316 6.793080 8.207471 7.023623 8.448755 4.321452 9.416863 10.665465 6.883271 9.825732 7.517376 3.858733 3.855332 10.828746 7.521149 1.517411 2.554644 2.551710 7.253384 11.957490 7.857788 7.741983 0.000000 4.097315 4.727296 4.351292 5.716966 4.268916 2.717010 4.478465 2.184129 2.633467 3.476126 5.551772 1.095196 2.162446 3.653665 3.902520 2.650411 6.193401 6.300942 3.419484 4.764713 8.050800 7.443463 7.530515 4.445722 2.759003 3.652142 4.445900 9.464673 0.000000 5.509084 4.582405 6.743508 7.380150 5.109561 4.597642 6.273161 3.434564 5.846919 2.164144 6.674723 3.903092 3.454999 6.593421 1.095890 6.742157 7.994272 6.470751 2.168667 2.724129 8.896110 9.006008 7.700203 7.943806 4.724738 8.060042 8.598183 10.211440 4.998156 0.000000 2.848377 4.157159 2.359426 5.751519 4.983339 2.746901 4.699499 3.314170 2.177012 4.651815 4.049344 3.215142 4.455238 3.430170 5.553944 1.093620 4.225197 5.217652 5.481880 5.452262 6.459573 5.528961 6.309961 3.918004 5.085124 2.169195 3.441184 7.867554 2.564044 6.576443 0.000000 2.921470 4.334686 2.535340 6.154735 6.127398 4.299293 5.603077 5.495741 4.067301 6.327768 2.171490 6.218880 7.512271 4.725229 7.591935 3.752442 1.094765 3.452788 8.104894 6.244903 3.469006 2.198593 3.927925 5.076612 8.489603 4.182018 4.840248 4.751438 5.951187 8.343355 3.685392 0.000000 2.971416 2.852725 4.476203 5.438493 4.466565 3.551250 4.808584 4.286859 4.536072 4.039931 2.179385 5.672057 6.630164 5.038646 5.298677 5.429024 3.456917 1.093630 6.445770 2.990517 3.463736 3.927668 2.187918 6.212305 8.078674 6.528641 6.879981 4.738345 6.155383 5.566605 5.490789 4.345727 0.000000 6.393359 5.773408 7.172428 8.299210 6.104472 5.324829 7.089155 3.921494 6.211064 3.455016 7.939959 3.417036 2.183396 7.062710 2.171044 6.747654 9.081959 8.117206 1.097136 4.708916 10.459106 10.278400 9.444856 8.206608 2.756741 7.928099 8.594744 11.868178 4.328972 2.488945 6.466090 9.152552 7.400194 0.000000 3.775464 3.597514 5.373739 4.374812 2.527552 2.631053 3.491746 2.759457 3.812713 2.157309 3.972863 4.137848 4.884963 4.133002 3.364065 5.092045 5.236489 3.436939 4.550222 1.102577 5.606959 5.926320 4.435969 5.521509 6.375643 6.265351 6.455004 6.804906 4.851171 3.662775 5.344513 5.879681 2.676264 5.480105 0.000000 3.260883 2.348350 4.843993 5.994628 4.184523 3.178669 5.034983 3.054193 4.572976 2.152486 3.788906 4.367664 4.932268 5.322842 3.128923 5.550288 5.188780 3.315868 4.400782 1.106137 5.768688 6.021205 4.526702 6.702431 6.431802 6.878297 7.383848 7.072330 5.185240 3.254006 5.451300 5.783878 2.348761 5.242970 1.790321 0.000000 4.817271 4.034430 6.384192 5.988923 3.945365 3.951204 5.098813 3.464488 5.271835 2.161776 5.324596 4.623197 4.878750 5.743589 2.650472 6.446343 6.689413 4.713929 4.041354 1.103385 7.034449 7.427289 5.733759 7.149665 6.360656 7.719303 8.032621 8.205774 5.581664 2.401382 6.507379 7.305740 3.718751 4.715195 1.797932 1.791219 0.000000 4.996642 6.168184 5.009122 6.513720 7.128612 6.063170 6.439835 7.393833 5.801651 8.035700 3.407251 8.322234 9.653991 5.928963 9.405373 5.791894 2.170293 3.930141 10.123995 7.560552 2.179272 1.095947 3.437895 6.063873 10.737969 5.929317 6.072466 2.760480 8.112631 10.029909 6.015100 2.528100 5.023536 11.195571 6.962169 7.094291 8.498841 0.000000 5.016550 5.222954 6.211999 5.841830 5.759142 5.549287 5.758926 6.535403 6.132530 6.381169 3.406640 7.911510 8.973443 6.177357 7.663484 6.988515 3.929769 2.168425 8.840246 5.196991 2.181313 3.437629 1.096135 7.039363 10.404703 7.759169 7.792670 2.754453 8.253736 7.861405 7.254297 5.023978 2.513125 9.803184 4.581951 4.721980 5.708289 4.345579 0.000000 6.166877 7.492193 6.582937 2.413241 3.852996 4.629317 2.619513 5.581907 3.463024 6.631517 5.933530 5.881455 7.101940 2.157243 7.723061 3.917788 5.845485 6.380727 7.936381 6.857236 6.637607 6.212892 6.713151 1.093512 7.795182 3.441210 2.190464 7.420344 5.375825 8.585905 5.010883 5.873807 6.780441 8.928557 6.008127 7.361795 7.652073 6.494719 7.323898 0.000000 6.556182 6.409713 6.694347 8.902428 7.058104 5.703689 7.648206 4.520763 6.086016 4.922652 8.331498 3.278752 2.177058 7.095010 4.216634 6.027530 9.160703 8.951491 2.880314 6.414056 11.041376 10.500236 10.318383 7.904434 1.106172 6.951901 7.840077 12.518664 3.522293 4.972056 5.558465 8.895125 8.523997 2.818784 7.000902 6.792559 6.821306 11.234797 10.931207 8.761270 0.000000 7.133040 7.122257 7.501753 8.194754 6.400011 5.718294 7.028401 4.529720 5.977931 4.916115 8.721470 3.289521 2.178061 6.675814 4.204028 6.164140 9.572631 9.212132 2.873730 6.379106 11.258334 10.819186 10.503463 7.435570 1.106125 6.969487 7.567864 12.667542 3.537412 4.947028 6.004583 9.402676 8.756291 2.805553 6.802843 7.018655 6.677757 11.569344 11.039276 8.131718 1.779802 0.000000 6.210993 6.500946 6.259614 7.768547 6.218752 5.027100 6.575692 4.100009 5.019546 4.939679 7.843632 2.666957 2.180120 5.872265 4.648094 4.849519 8.504033 8.570693 3.477813 6.426810 10.429125 9.800263 9.855753 6.475781 1.103079 5.553463 6.331723 11.860431 2.411475 5.607882 4.585001 8.171971 8.303302 3.828118 6.746331 6.909044 6.996089 10.445923 10.538028 7.301803 1.784218 1.784927 0.000000 5.010304 6.508533 4.270028 6.051395 6.126031 4.666942 5.370356 5.416379 3.452960 6.832219 5.592157 5.139644 6.330327 3.897860 7.745396 2.164629 5.202722 6.797631 7.544201 7.566858 7.301458 6.180209 7.556595 3.430471 6.607612 1.095214 2.181574 8.464094 4.186685 8.802135 2.482282 4.453912 7.317826 8.487117 7.218773 7.673373 8.610079 6.279887 8.546993 4.355813 7.187771 7.367922 5.795057 0.000000 6.356256 7.890550 6.113515 4.811549 5.730906 5.388518 4.629997 6.309424 3.968124 7.638532 6.401787 6.236186 7.469002 3.432232 8.658008 3.447965 5.952571 7.302941 8.597364 8.151452 7.397921 6.510793 7.751125 2.171973 7.841698 2.185878 1.094239 8.273126 5.380546 9.662764 4.345081 5.518072 7.869009 9.569525 7.507084 8.466433 9.102509 6.522270 8.600448 2.531822 8.661256 8.349575 7.072387 2.522889 0.000000 6.666013 7.463004 7.389344 6.027329 6.996059 7.054191 6.432487 8.331658 7.028329 8.592044 4.813261 9.535383 10.798609 6.664332 9.980775 7.624389 4.403687 4.285492 10.980019 7.654797 2.171981 3.159826 2.997077 6.946211 12.084903 7.872210 7.560841 1.107082 9.564442 10.374392 8.115275 5.284500 5.101002 12.026793 6.820503 7.355153 8.298151 3.328806 3.046735 6.956061 12.727879 12.724073 11.971517 8.551967 8.036809 0.000000 6.697464 7.533642 7.092541 7.276265 8.089949 7.594970 7.498022 8.894119 7.538217 9.246699 4.844295 10.027125 11.312951 7.423561 10.631112 7.851540 4.089681 4.636519 11.567203 8.413786 2.180596 2.684750 3.455167 7.638722 12.543240 8.055982 7.961567 1.103242 9.982002 11.071954 8.168616 4.802050 5.600602 12.619971 7.722694 7.930337 9.156597 2.448374 3.795158 7.816474 13.081511 13.297357 12.372853 8.545085 8.388207 1.782108 0.000000 6.702533 7.196440 7.446061 7.292648 7.822755 7.532648 7.481827 8.703528 7.774896 8.776745 4.843033 9.982091 11.165033 7.690464 10.108452 8.344121 4.587889 4.140914 11.199791 7.714062 2.179825 3.388661 2.763661 8.176909 12.514645 8.794684 8.725193 1.104436 10.129752 10.385522 8.634647 5.535741 4.868535 12.203054 7.062339 7.193473 8.293295 3.688142 2.600171 8.346572 13.037981 13.216804 12.499307 9.419625 9.304752 1.779235 1.787648 0.000000 C21H20N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.3006999999997 AuxInfo=1/0/N:25,20,26,27,16,24,19,15,12,13,10,9,8,14,6,7,4,5;28,22,23,17,18,21,11,2,3,1/E:(17,18);(2,3)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:48S3O1O1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s4s5;s6;s6;s8;s1;s8;s12;s7s9;s10;s9;s11;s11;s13s15;s10;;s17s21;s18s21;s14;s13;s16;s24s26;s21;s12;s15;s16;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2293899 0.1306756 0.1149466 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= 22578 NPrTT= 115128 LenC2= 19259 LenP2D= 58301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.07D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 314 314 316 316 316 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1617.83164960907 -1618.00590847143 -0.174258862364 -1611.24344458818 6.762463883254 -1618.15756598323 -6.914121395052 -1617.38026773483 0.777298248402 -1618.69241597130 -1.312148236471 -1618.59749326478 0.094922706523 -1618.49712189460 0.100371370172 -1618.79493455341 -0.297812658805 -1618.79727264631 -0.002338092896 -1618.80661549409 -0.009342847782 -1618.80749713536 -0.000881641276 -1618.80756075560 -0.000063620235 -1618.80757119330 -0.000010437700 -1618.80762754553 -0.000056352228 -1618.80763082433 -0.000003278801 -1618.80758351470 0.000047309626 -1618.80763390059 -0.000050385893 -1618.80763923931 -0.000005338712 -1618.80763975183 -0.000000512525 -1618.80763978476 -0.000000032931 -1618.80763978638 -0.000000001621 -1618.80763978706 -0.000000000680 -1618.80763978732 -0.000000000257 -1618.80763978736 -0.000000000043 -1618.80763979 25 1.611822999600e+03 -9.423172235379e+03 3.376812088442e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345874 IEndB= 345874 NGot= 402653184 MDV= 402431863 LenX= 402431863 LenY= 402323838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 2.52D+03 4.00D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.73D+03 8.76D+00. 144 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 5.58D+00 3.76D-01. 144 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 4.79D-03 4.64D-03. 114 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 7.13D-07 5.03D-05. 20 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 9.77D-11 7.11D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 1.42D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 713 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 431.581 30.684 287.541 -8.748 -30.125 268.764 949.650 74.808 692.239 -196.843 -38.409 840.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13265.400S Sun Mar 4 13:21:39 2018 -88.25940 -18.79919 -18.79517 -18.76612 -18.76505 -14.20699 -14.04746 -9.98251 -9.98049 -9.95852 -9.95720 -9.94054 -9.93888 -9.93784 -9.93528 -9.93332 -9.93227 -9.93137 -9.93120 -9.92857 -9.92558 -9.92536 -9.92073 -9.91655 -9.91322 -9.90592 -9.90100 -9.88114 -7.85249 -5.87320 -5.87108 -5.86742 -1.10491 -0.95246 -0.94895 -0.87600 -0.86902 -0.81235 -0.80548 -0.78211 -0.74390 -0.72974 -0.72524 -0.70421 -0.69932 -0.66992 -0.65794 -0.65579 -0.64010 -0.60384 -0.59898 -0.58352 -0.57265 -0.56246 -0.53858 -0.53612 -0.52297 -0.49317 -0.47674 -0.47212 -0.46765 -0.45519 -0.44388 -0.44258 -0.43890 -0.43254 -0.42943 -0.42352 -0.41645 -0.40565 -0.40036 -0.39841 -0.39212 -0.38842 -0.38709 -0.38253 -0.36659 -0.36475 -0.36082 -0.35920 -0.35508 -0.35359 -0.34384 -0.33759 -0.33413 -0.33344 -0.32202 -0.31944 -0.31613 -0.31021 -0.28711 -0.27268 -0.26350 -0.26170 -0.25152 -0.24983 -0.24795 -0.24176 -0.24032 -0.23754 -0.23109 -0.22803 -0.21885 -0.19942 -0.15145 -0.13351 -0.07255 -0.06427 -0.05930 -0.05405 -0.04067 -0.03764 -0.02294 0.00261 0.01553 0.05482 0.07010 0.07466 0.07619 0.08552 0.08897 0.09281 0.10015 0.10254 0.10914 0.11439 0.12506 0.12787 0.13180 0.13359 0.13678 0.14101 0.14530 0.14638 0.14954 0.15303 0.15707 0.16381 0.16816 0.17182 0.17368 0.17822 0.18207 0.18660 0.19099 0.19508 0.20343 0.21222 0.22082 0.22427 0.22837 0.23256 0.23961 0.24143 0.24436 0.24766 0.25236 0.26045 0.26669 0.27149 0.27620 0.28149 0.28662 0.29888 0.30227 0.30784 0.31000 0.31233 0.31903 0.32223 0.32540 0.32775 0.33634 0.34268 0.34775 0.35156 0.35369 0.35981 0.36449 0.36724 0.37275 0.37550 0.37636 0.38235 0.38572 0.38641 0.39009 0.39343 0.39931 0.40311 0.40626 0.40866 0.41247 0.42045 0.42199 0.42426 0.43294 0.43694 0.44810 0.45342 0.46046 0.46295 0.47608 0.47912 0.48921 0.49983 0.50837 0.51357 0.52331 0.52969 0.53418 0.54476 0.55828 0.56595 0.57546 0.58856 0.59410 0.59959 0.60363 0.61256 0.61748 0.62058 0.63321 0.63384 0.64191 0.64926 0.65359 0.66727 0.67546 0.68615 0.69373 0.71086 0.71851 0.72409 0.72866 0.73661 0.74546 0.74823 0.76601 0.78919 0.80577 0.82538 0.82884 0.83806 0.85290 0.86842 0.87521 0.88085 0.88797 0.89494 0.91521 0.92791 0.93652 0.95117 0.95701 0.96647 0.97181 0.98423 0.98904 1.00051 1.01411 1.01883 1.02372 1.02803 1.04552 1.04939 1.06279 1.06697 1.07020 1.08714 1.09839 1.12279 1.12417 1.15100 1.16630 1.17757 1.18996 1.20079 1.20715 1.21865 1.24514 1.27184 1.28432 1.29179 1.32162 1.36646 1.37954 1.38520 1.42789 1.45425 1.47199 1.50863 1.52055 1.57827 1.60131 1.74786 5.11908 5.15637 5.19133 7.40795 22.26981 22.27860 22.34396 22.51951 22.52575 22.55271 22.55978 22.56151 22.58180 22.59892 22.62506 22.63848 22.64082 22.64779 22.66264 22.67531 22.69045 22.70850 22.74945 22.76931 22.78903 31.34749 31.57278 41.42494 41.44645 41.46073 41.55180 191.64947 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.869337 -0.526428 -0.532274 -0.214509 -0.189265 -0.247995 0.011923 0.148453 0.181412 0.409589 -0.079857 -0.487715 0.473780 0.247230 -0.383679 -0.307623 -0.244139 -0.200502 -0.354878 -0.847365 0.457401 -0.385696 -0.362207 -0.350473 -0.810158 -0.254403 -0.222202 -0.799401 0.258463 0.238958 0.309745 0.286108 0.265129 0.235439 0.268647 0.268265 0.216762 0.242334 0.242901 0.281835 0.235376 0.232657 0.228216 0.243268 0.243029 0.244397 0.228063 0.232048 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O N N C C C C C C C C C C C C C C C C C C C C C 0.869337 -0.526428 -0.532274 -0.214509 -0.189265 -0.247995 0.011923 0.148453 0.181412 0.409589 -0.079857 -0.229252 0.473780 0.247230 -0.144721 0.002122 0.041969 0.064627 -0.119439 -0.093691 0.457401 -0.143362 -0.119306 -0.068638 -0.113909 -0.011135 0.020827 -0.094893 0.00000 2.29467860e-01 1.10602201e+00 -1.92873695e-01 4.31580816e+02 3.06843665e+01 2.87540543e+02 -8.74824776e+00 -3.01254389e+01 2.68764063e+02 -6.1096 0.0004 0.0013 0.0018 2.6197 6.6793 14.3352 16.0206 27.0505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2383 15.3556 26.9968 35.2933 48.3162 50.0807 51.8251 58.8671 71.8615 79.3487 94.2462 114.3566 120.3253 137.0822 152.1761 154.1710 154.7634 177.0831 193.2354 214.9457 226.3468 235.2660 252.2238 279.5556 293.5455 308.2532 315.1504 366.8470 373.3015 379.2060 392.9714 404.7661 408.3965 430.2861 445.0925 452.7491 460.6128 493.0981 505.1742 548.4125 576.3470 581.6057 587.7805 600.9279 621.8046 646.2264 665.4768 699.9248 706.2511 721.7460 736.0896 764.3649 773.5834 774.5335 779.3094 785.5339 818.6279 827.8153 833.3687 843.5690 872.3003 889.1051 894.0066 939.7906 956.5101 961.5291 968.5124 979.4750 987.5419 991.6489 993.8588 1005.9682 1014.1325 1038.5305 1048.8726 1049.2934 1049.5182 1055.5879 1064.1574 1119.6063 1126.6034 1142.4117 1159.9441 1176.8508 1186.1914 1199.8873 1214.9962 1218.8855 1222.7403 1266.3871 1283.8947 1297.5525 1298.0251 1351.0715 1367.0668 1377.8084 1379.7189 1385.5747 1390.7036 1392.2044 1399.5552 1400.0473 1432.6875 1454.7095 1459.5338 1469.8439 1470.7455 1470.9733 1472.8530 1474.9860 1484.3886 1494.0884 1552.1815 1563.9400 1591.4463 1594.0590 1595.9151 1609.9434 2979.3335 2979.4990 2980.9849 3058.0236 3062.7827 3067.0399 3089.1753 3092.3712 3100.0293 3121.8015 3135.1488 3136.9102 3140.5868 3142.2324 3147.4943 3159.5142 3162.5193 3168.7807 3172.3624 3182.5746 6.6518 5.1527 5.4109 4.2772 1.0250 5.0824 5.0934 5.6500 1.1308 5.9452 4.9559 5.2628 7.6271 5.4796 5.4470 10.4162 2.8644 5.1110 1.1976 6.6071 4.7806 4.7052 5.7696 5.4323 4.4083 3.1977 3.2872 7.0378 3.9427 6.9157 6.1902 3.9078 3.8474 4.8169 4.7902 3.2049 3.3667 4.9821 3.0637 4.3407 5.5463 4.4170 5.7497 5.6414 6.9612 7.7670 5.4648 5.8377 3.3159 2.9814 3.8781 3.5334 5.1023 7.6129 2.1818 3.8925 1.3654 1.4653 4.2848 1.2554 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