Gaussian 09 GINC-KIMIK2125 CBGUSER 000002179 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 374.3079999999997 0 1 AuxInfo=1/0/N:28,27,23,24,25,26,14,15,19,20,22,18,21,17,9,10,11,12,13,16,8,6,5,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1,26.1/rA:47SOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s2s13;s7;s13;s11;s12;s16s17;s17s18;s14;s15;s19s23;s20s24;s1;s2;s5;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24969.inp" -scrdir="/scratch/" chk=000002179.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000002179 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 27 27 27 28 28 28 3 4 7 27 16 28 8 13 29 11 12 17 41 9 10 11 14 12 15 19 20 16 18 23 30 24 31 21 21 22 22 32 25 33 26 34 35 36 25 37 26 38 39 40 42 43 44 45 46 47 1.451 1.4494 1.7223 1.7789 1.3632 1.4258 1.4215 1.4009 1.0158 1.3472 1.347 1.4275 1.0289 1.3986 1.3985 1.405 1.4059 1.4051 1.4058 1.3923 1.3923 1.4005 1.4004 1.3917 1.0869 1.3917 1.0868 1.3948 1.3948 1.395 1.3947 1.087 1.3971 1.0886 1.3971 1.0887 1.0874 1.0869 1.3891 1.0856 1.389 1.0856 1.086 1.0861 1.0916 1.0924 1.0912 1.0947 1.0945 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 16 8 8 13 11 1 1 17 5 5 9 8 8 11 8 8 12 6 6 9 6 6 10 5 5 16 9 9 23 10 10 24 2 2 13 7 7 21 13 13 22 11 11 25 12 12 26 16 16 17 17 17 18 14 14 25 15 15 26 19 19 23 20 20 24 1 1 1 42 42 43 2 2 2 45 45 46 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 7 27 7 27 27 28 13 29 29 12 17 41 41 9 10 10 11 14 14 12 15 15 9 19 19 10 20 20 16 18 18 23 30 30 24 31 31 13 21 21 21 22 22 22 32 32 25 33 33 26 34 34 17 35 35 18 36 36 25 37 37 26 38 38 23 39 39 24 40 40 42 43 44 43 44 44 45 46 47 46 47 47 120.5533 108.4242 106.8631 110.9414 107.875 100.1704 116.9941 132.3005 112.7774 114.8892 120.0974 118.1993 115.0845 113.9034 119.7149 119.7121 120.573 117.7804 121.7777 120.4419 117.7735 121.7753 120.4512 121.8831 120.0611 118.0557 121.8925 120.065 118.0425 121.0099 119.7565 119.2336 120.3799 122.0199 117.5996 120.3785 122.0312 117.5897 120.4909 119.1313 120.3778 119.9902 120.0166 119.9932 120.3806 121.3409 118.2785 121.6555 119.7785 118.566 121.6614 119.7758 118.5629 120.0077 119.5223 120.4647 120.0072 120.6143 119.3785 119.504 120.247 120.249 119.5042 120.242 120.2537 119.963 119.937 120.1 119.9623 119.9391 120.0986 109.042 107.8729 109.3467 109.7189 111.1974 109.5962 110.4077 110.8928 108.2481 109.9993 108.6262 108.5996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3 3 4 4 27 27 3 3 3 4 4 4 7 7 7 28 28 16 16 16 13 13 29 29 8 8 29 29 12 12 11 11 1 1 41 41 5 5 10 10 5 5 9 9 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 6 6 9 9 6 6 10 10 5 5 18 18 5 5 16 16 9 9 30 30 10 10 31 31 2 2 13 13 7 7 22 22 7 7 21 21 13 13 32 32 11 11 33 33 12 12 34 34 14 14 37 37 15 15 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 7 7 7 7 7 7 27 27 27 27 27 27 27 27 27 16 16 28 28 28 8 8 8 8 13 13 13 13 11 11 12 12 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 19 19 19 19 20 20 20 20 16 16 16 16 18 18 18 18 23 23 23 23 24 24 24 24 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 17 41 17 41 17 41 42 43 44 42 43 44 42 43 44 13 21 45 46 47 9 10 9 10 16 18 16 18 9 19 10 20 21 22 21 22 11 14 11 14 12 15 12 15 6 19 6 19 23 30 23 30 6 20 6 20 24 31 24 31 25 33 25 33 26 34 26 34 2 21 2 21 22 32 22 32 25 37 25 37 26 38 26 38 17 35 17 35 16 35 16 35 18 36 18 36 17 36 17 36 23 39 23 39 24 40 24 40 19 39 19 39 20 40 20 40 -169.0279 51.6283 -34.506 -173.8498 79.2317 -60.1121 -55.8267 63.2734 -177.6022 173.1868 -67.7131 51.4113 57.1217 176.2218 -64.6538 89.9974 -90.0715 62.9022 -59.28 -178.3146 -89.9577 90.0294 87.8045 -92.2085 179.9409 -0.0372 2.2155 -177.7625 -0.011 179.9948 0.012 -179.9932 70.6753 -109.3631 -149.5226 30.4391 179.9959 -0.0049 0.009 -179.9918 -179.995 0.0048 -0.0081 179.9918 0.0005 179.9949 -179.9986 -0.0043 179.9984 -0.3046 -0.0024 179.6945 -0.0024 -179.9974 179.9977 0.0027 -179.9998 0.2777 0.0001 -179.7224 -179.9991 0.0051 0.0064 -179.9894 -179.9982 0.0002 -0.0032 179.9953 -0.0503 -179.9806 179.9279 -0.0024 179.9766 -0.0472 -0.0018 179.9744 0.0072 179.9334 -179.7029 0.2233 -0.0025 -179.9322 179.732 -0.1976 -179.9268 -0.763 0.0044 179.1683 179.9596 0.8037 -0.0021 -179.158 -179.9638 0.1138 -0.0021 -179.9245 0.0041 179.9274 -179.9728 -0.0495 -0.0017 -179.9881 179.9941 0.0077 0.0008 179.9796 -179.9977 -0.0189 -0.0051 179.9813 -179.9313 0.0551 0.0021 -179.9767 179.9317 -0.0471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 259 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 113219 LenC2= 18118 LenP2D= 55425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.33D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00540 0.00594 0.00916 0.01321 0.01475 0.01744 0.01829 0.01898 0.01941 0.02008 0.02025 0.02067 0.02072 0.02088 0.02104 0.02111 0.02117 0.02131 0.02134 0.02142 0.02143 0.02154 0.02155 0.02160 0.02163 0.02173 0.02184 0.02184 0.02201 0.02202 0.02209 0.02216 0.02219 0.02293 0.02353 0.02396 0.03562 0.04810 0.06374 0.06691 0.07865 0.08607 0.10279 0.10431 0.10918 0.11341 0.13375 0.15454 0.15703 0.15927 0.15948 0.15985 0.15993 0.15997 0.15999 0.15999 0.16000 0.16015 0.16021 0.16064 0.16071 0.16273 0.16390 0.16489 0.16738 0.19460 0.21923 0.21997 0.22012 0.22261 0.22588 0.22620 0.23666 0.23872 0.23936 0.24464 0.24512 0.24704 0.24874 0.24952 0.25019 0.25101 0.25825 0.26146 0.32594 0.33547 0.34324 0.34451 0.34553 0.34627 0.34657 0.34701 0.34972 0.34991 0.35178 0.35189 0.35206 0.35274 0.35289 0.35327 0.35358 0.35427 0.35752 0.38836 0.39489 0.41289 0.41501 0.41965 0.42112 0.42279 0.42510 0.42697 0.44377 0.44870 0.45046 0.45152 0.45383 0.45536 0.45654 0.45994 0.46206 0.46408 0.46578 0.46936 0.46972 0.47117 0.47172 0.48399 0.50073 0.53429 0.54841 0.54949 0.60620 0.93159 RFO step: Lambda=-9.25173602D-08. 1 2 3 0.00158983 0.00000212 0.00000000 0.00000150 0.00000077 0.00000077 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.07919 3.08649 4.00658 3.66373 2.65582 2.77792 2.67937 2.64318 1.93858 2.59001 2.58992 2.65576 1.96882 2.70711 2.70516 2.75819 2.71914 2.76261 2.71976 2.71952 2.72159 2.72081 2.68551 2.63285 2.07028 2.63096 2.06654 2.63825 2.70626 2.70091 2.65457 2.06555 2.62913 2.06766 2.62767 2.06768 2.06370 2.07291 2.71500 2.07002 2.71659 2.07018 2.06993 2.07000 2.07602 2.07669 2.07636 2.09001 2.08873 2.07756 2.11576 1.88811 1.87111 1.83240 1.83890 1.91172 2.04851 2.24388 2.05013 1.97875 2.05599 1.95831 1.76017 1.97063 2.06687 2.13402 2.08087 2.06201 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0.00009 0.00005 0.00005 0.00004 -0.00009 -0.00007 -0.00030 0.00002 -0.00022 0.00013 0.00002 0.00004 -0.00007 -0.00006 -0.00004 0.00004 0.00006 -0.00009 -0.00009 0.00002 0.00002 0.00004 0.00007 -0.00007 -0.00004 -0.00009 0.00005 -0.00010 0.00004 0.00007 -0.00009 0.00008 -0.00007 0.00004 0.00001 0.00004 0.00001 -0.00002 0.00012 -0.00015 0.00000 -0.00022 0.00007 -0.00029 0.00000 -0.00003 -0.00005 0.00005 0.00002 0.00006 0.00006 0.00004 0.00003 -0.00009 -0.00012 0.00006 0.00003 0.00025 0.00025 -0.00007 -0.00007 -0.00013 -0.00013 0.00009 0.00010 0.00019 0.00020 -0.00005 -0.00004 -0.00002 -0.00004 0.00000 -0.00001 -0.00005 -0.00002 -0.00001 0.00003 0.00014 0.00015 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00027 0.00007 -0.00088 -0.00017 -0.00024 -0.00018 0.00001 -0.00003 0.00000 0.00005 -0.00004 0.00012 0.00002 0.00008 -0.00005 0.00005 -0.00006 0.00011 0.00000 -0.00004 -0.00001 0.00012 -0.00005 0.00005 0.00000 0.00002 0.00001 0.00002 -0.00003 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0.00018 0.00001 -0.00015 -0.00013 -0.00012 -0.00002 0.00003 0.00006 0.00010 -0.00033 -0.00024 -0.00039 -0.00030 -0.00003 -0.00005 -0.00003 -0.00009 0.00011 -0.00018 -0.00005 -0.00034 0.00004 0.00001 0.00000 -0.00003 -0.00010 -0.00006 -0.00006 -0.00002 0.00005 0.00007 0.00008 0.00009 -0.00006 -0.00002 -0.00009 -0.00005 0.00008 0.00014 0.00004 0.00010 -0.00005 -0.00016 -0.00001 -0.00011 -0.00002 -0.00004 -0.00003 -0.00006 -0.00007 0.00002 -0.00012 -0.00003 0.00009 0.00026 0.00001 0.00018 -0.00025 -0.00021 -0.00015 -0.00012 0.00002 0.00000 -0.00002 -0.00003 -0.00006 -0.00010 0.00005 0.00000 0.00021 0.00011 0.00002 -0.00007 -0.00052 -0.00043 -0.00024 -0.00015 0.00056 0.00055 0.00026 0.00025 -0.00007 -0.00006 -0.00010 -0.00009 -0.00004 -0.00004 -0.00001 -0.00001 0.00006 0.00007 -0.00004 -0.00003 0.00005 0.00005 0.00006 0.00007 0.00003 0.00002 0.00008 0.00007 3.07947 3.08656 4.00570 3.66356 2.65557 2.77774 2.67938 2.64315 1.93858 2.59005 2.58988 2.65588 1.96883 2.70719 2.70511 2.75824 2.71907 2.76272 2.71976 2.71948 2.72159 2.72093 2.68546 2.63290 2.07028 2.63098 2.06654 2.63827 2.70623 2.70085 2.65462 2.06555 2.62918 2.06765 2.62768 2.06768 2.06374 2.07291 2.71493 2.07002 2.71656 2.07018 2.06993 2.07000 2.07602 2.07670 2.07637 2.09004 2.08876 2.07755 2.11566 1.88861 1.87122 1.83274 1.83924 1.91032 2.04860 2.24402 2.04999 1.97875 2.05599 1.95839 1.76003 1.97059 2.06677 2.13411 2.08088 2.06199 2.15097 2.07001 2.05464 2.16005 2.06718 2.15248 2.05464 2.07593 2.15842 2.04875 2.07558 2.03282 2.18270 2.06668 2.10797 2.08905 2.08576 2.10883 2.08270 2.09155 1.97971 2.18459 2.11858 2.04074 2.16450 2.07761 2.10313 2.08531 2.09473 2.10911 2.04177 2.13229 2.10996 2.04015 2.13290 2.09111 2.13546 2.05660 2.10768 2.08742 2.08727 2.10414 2.09324 2.08571 2.10600 2.09188 2.08526 2.09823 2.09871 2.08612 2.09636 2.09940 2.08723 1.86141 1.83136 1.86164 1.96191 1.97604 1.95947 1.93359 1.93072 1.83727 1.91568 1.92144 1.92401 3.00913 0.90751 -0.99160 -3.09322 0.97539 -1.12623 -0.81483 1.26983 -2.93139 -3.09056 -1.00590 1.07607 1.22988 -2.96865 -0.88667 3.12475 -0.04298 1.11215 -1.01634 -3.09447 -2.21578 0.98369 0.75978 -2.32393 -3.13273 0.05739 0.16932 -2.92375 0.03999 -3.11956 0.00977 3.11907 1.25446 -1.91553 -3.05395 0.05924 -3.09276 0.07116 -0.00725 -3.12651 3.13505 0.04963 0.05180 -3.03363 -0.04159 3.11817 3.07872 -0.04470 -3.12291 0.04926 0.04111 -3.06990 -0.05585 3.11851 3.03264 -0.07619 3.14037 0.01455 0.05532 -3.07050 -3.10781 0.02881 0.01663 -3.12993 -3.06756 0.05392 0.04333 -3.11839 0.02367 -3.09290 3.12010 0.00354 3.13221 -0.01539 0.04000 -3.10759 -0.00878 -3.13531 3.10229 -0.02425 -0.00008 -3.13023 3.12567 -0.00449 -3.13625 0.01127 -0.02275 3.12478 3.11388 -0.03338 -0.00078 3.13514 -3.06836 0.02971 0.04427 -3.14085 -0.06430 3.12081 3.08333 -0.01475 0.01618 3.14103 -3.12018 0.00466 0.01231 3.13252 -3.10807 0.01214 -0.02063 3.13759 3.10597 -0.01899 -0.03497 3.12786 3.09523 -0.02513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000015 0.009257 0.001590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.193671e-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 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 27 27 27 28 28 28 3 4 7 27 16 28 8 13 29 11 12 17 41 9 10 11 14 12 15 19 20 16 18 23 30 24 31 21 21 22 22 32 25 33 26 34 35 36 25 37 26 38 39 40 42 43 44 45 46 47 1.6294 1.6333 2.1202 1.9388 1.4054 1.47 1.4179 1.3987 1.0259 1.3706 1.3705 1.4054 1.0419 1.4325 1.4315 1.4596 1.4389 1.4619 1.4392 1.4391 1.4402 1.4398 1.4211 1.3932 1.0955 1.3922 1.0936 1.3961 1.4321 1.4293 1.4047 1.093 1.3913 1.0942 1.3905 1.0942 1.0921 1.0969 1.4367 1.0954 1.4376 1.0955 1.0954 1.0954 1.0986 1.0989 1.0988 1.106 1.1053 1.0994 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 3 4 4 7 16 8 8 13 11 1 1 17 5 5 9 8 8 11 8 8 12 6 6 9 6 6 10 5 5 16 9 9 23 10 10 24 2 2 13 7 7 21 13 13 22 11 11 25 12 12 26 16 16 17 17 17 18 14 14 25 15 15 26 19 19 23 20 20 24 1 1 1 42 42 43 2 2 2 45 45 46 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 7 27 7 27 27 28 13 29 29 12 17 41 41 9 10 10 11 14 14 12 15 15 9 19 19 10 20 20 16 18 18 23 30 30 24 31 31 13 21 21 21 22 22 22 32 32 25 33 33 26 34 34 17 35 35 18 36 36 25 37 37 26 38 38 23 39 39 24 40 40 42 43 44 43 44 44 45 46 47 46 47 47 121.2243 108.181 107.2069 104.9888 105.3611 109.5335 117.3709 128.5649 117.4639 113.3739 117.7996 112.2031 100.8506 112.9091 118.4227 122.2704 119.2252 118.1447 123.2404 118.6028 117.7219 123.7615 118.4411 123.3273 117.7225 118.9424 123.6678 117.3832 118.9239 116.4755 125.0557 118.4128 120.7777 119.692 119.5074 120.826 119.3281 119.8397 113.4263 125.1683 121.3885 116.921 124.0219 119.0379 120.4993 119.4804 120.0194 120.8434 116.982 122.1741 120.8902 116.8891 122.2101 119.8097 122.356 117.8334 120.7613 119.5993 119.5928 120.5581 119.9378 119.4985 120.6651 119.8584 119.4732 120.2196 120.2512 119.5222 120.1117 120.2911 119.5859 106.6567 104.9196 106.6615 112.4105 113.2194 112.273 110.7831 110.6172 105.2669 109.7656 110.091 110.2413 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3 3 4 4 27 27 3 3 3 4 4 4 7 7 7 28 28 16 16 16 13 13 29 29 8 8 29 29 12 12 11 11 1 1 41 41 5 5 10 10 5 5 9 9 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 6 6 9 9 6 6 10 10 5 5 18 18 5 5 16 16 9 9 30 30 10 10 31 31 2 2 13 13 7 7 22 22 7 7 21 21 13 13 32 32 11 11 33 33 12 12 34 34 14 14 37 37 15 15 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 7 7 7 7 7 7 27 27 27 27 27 27 27 27 27 16 16 28 28 28 8 8 8 8 13 13 13 13 11 11 12 12 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 19 19 19 19 20 20 20 20 16 16 16 16 18 18 18 18 23 23 23 23 24 24 24 24 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 17 41 17 41 17 41 42 43 44 42 43 44 42 43 44 13 21 45 46 47 9 10 9 10 16 18 16 18 9 19 10 20 21 22 21 22 11 14 11 14 12 15 12 15 6 19 6 19 23 30 23 30 6 20 6 20 24 31 24 31 25 33 25 33 26 34 26 34 2 21 2 21 22 32 22 32 25 37 25 37 26 38 26 38 17 35 17 35 16 35 16 35 18 36 18 36 17 36 17 36 23 39 23 39 24 40 24 40 19 39 19 39 20 40 20 172.5815 52.1616 -56.6671 -177.087 56.0367 -64.3832 -46.7412 72.7006 -168.013 -177.1216 -57.6798 61.6066 70.4174 -170.1408 -50.8544 179.0248 -2.4628 63.7301 -58.2245 -177.2934 -126.9542 56.36 43.5289 -133.1569 -179.4731 3.3019 9.7234 -167.5016 2.2932 -178.7348 0.5618 178.7147 71.869 -109.7415 -174.9758 3.4137 -177.2042 4.0769 -0.4152 -179.134 179.6312 2.8469 2.9712 -173.8131 -2.386 178.6539 176.3935 -2.5666 -178.9263 2.8237 2.3604 -175.8896 -3.2045 178.6694 173.7553 -4.3708 179.9328 0.8424 3.1701 -175.9202 -178.0636 1.6534 0.9549 -179.3281 -175.7543 3.0879 2.4893 -178.6685 1.3508 -177.2247 178.7682 0.1927 179.4763 -0.8693 2.3005 -178.045 -0.504 -179.6404 177.7492 -1.3872 -0.0011 -179.3433 179.0846 -0.2576 -179.7059 0.6396 -1.3049 179.0406 178.4421 -1.8879 -0.0312 179.6388 -175.8364 1.6707 2.5212 -179.9717 -3.6802 178.8126 176.6673 -0.84 0.9293 179.9699 -178.7727 0.2679 0.7021 179.4763 -178.0774 0.6968 -1.1847 179.7677 177.9555 -1.0921 -2.0055 179.2116 177.3392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 374.3079999999997 AuxInfo=1/0/N:28,27,23,24,25,26,14,15,19,20,22,18,21,17,9,10,11,12,13,16,8,6,5,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1,26.1/rA:47SOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s2s13;s7;s13;s11;s12;s16s17;s17s18;s14;s15;s19s23;s20s24;s1;s2;s5;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.533922 0.000000 1.451047 6.728372 0.000000 1.449383 4.827168 2.518820 0.000000 6.621007 2.813993 7.960854 6.280549 0.000000 10.028812 6.975844 11.358756 9.932022 4.191503 0.000000 1.722345 4.822143 2.579100 2.617561 5.629017 8.984764 0.000000 7.690462 4.218855 9.038882 7.455540 1.421499 2.770004 6.661841 0.000000 8.544710 5.054793 9.812751 8.455784 2.438746 2.405921 7.314337 1.398551 0.000000 8.129084 5.056247 9.532367 7.828918 2.438682 2.405929 7.315864 1.398516 2.429294 0.000000 9.684913 6.411976 10.958506 9.646043 3.707499 1.347156 8.475926 2.400371 1.405033 2.765025 0.000000 9.334807 6.413097 10.718075 9.123442 3.707449 1.346979 8.477202 2.400305 2.764888 1.405092 2.334334 0.000000 5.265931 2.399326 6.581709 5.037151 1.400945 5.237847 4.228134 2.581446 3.449070 3.449461 4.726736 4.727009 0.000000 8.509083 4.896221 9.669056 8.495063 2.843798 3.681452 7.112591 2.450149 1.405854 3.725601 2.439701 4.170166 3.573351 0.000000 7.643678 4.899207 9.085682 7.181578 2.843618 3.681414 7.115727 2.450030 3.725525 1.405787 4.170238 2.439808 3.574055 4.899978 0.000000 4.618609 1.363153 5.875023 4.181509 2.438336 6.552159 3.721261 3.814595 4.656712 4.657536 5.999006 5.999633 1.400456 4.551058 4.552713 0.000000 2.707035 3.653588 3.877206 3.017492 4.201480 7.663828 1.427544 5.258102 5.954472 5.955569 7.150611 7.151495 2.800590 5.815846 5.818072 2.415993 0.000000 4.874799 3.667451 6.145652 4.998705 2.423020 5.265593 3.721505 3.057080 3.738896 3.739295 4.818036 4.818323 1.400361 3.928207 3.928922 2.416159 2.416040 0.000000 10.648574 7.389523 11.849668 10.708713 4.837039 2.373259 9.311634 3.665330 2.398474 4.157264 1.392280 3.607961 5.770976 2.772209 5.562515 6.989933 8.042374 5.794389 0.000000 9.992520 7.391386 11.393640 9.732942 4.836877 2.373169 9.313870 3.665194 4.157146 2.398375 3.608044 1.392299 5.771326 5.562462 2.772158 6.990910 8.043851 5.794774 4.746199 0.000000 3.344467 2.377986 4.521424 3.065656 3.711386 7.650672 2.444193 5.001631 5.782126 5.783216 7.095087 7.095955 2.425356 5.586870 5.589107 1.394797 1.394843 2.789763 8.031154 8.032588 0.000000 3.690260 4.152791 4.867947 4.111004 3.701289 6.582474 2.444624 4.450935 5.072198 5.073021 6.129095 6.129745 2.425254 5.092276 5.093888 2.789743 1.394966 1.394736 7.015361 7.016407 2.415963 0.000000 9.611118 6.147616 10.688724 9.703892 4.235421 4.168516 8.113404 3.716235 2.427366 4.856422 2.821567 4.996205 4.896385 1.391675 6.133782 5.821565 6.906664 5.100543 2.412424 6.354996 6.761834 6.151970 0.000000 8.461503 6.151162 9.898855 7.972498 4.235258 4.168476 8.117517 3.716136 4.856360 2.427304 4.996314 2.821705 4.897171 6.133798 1.391691 5.823506 6.909477 5.101388 6.355055 2.412400 6.764602 6.153983 7.283012 0.000000 10.625029 7.288530 11.736327 10.744556 5.058733 3.659017 9.160020 4.185067 2.786763 5.026879 2.435536 4.769764 5.851928 2.402167 6.408993 6.926404 7.946317 5.923513 1.397059 6.012350 7.898234 7.035251 1.389084 7.375934 0.000000 9.609114 7.291431 11.029582 9.228560 5.058552 3.659001 9.163534 4.184951 5.026811 2.786681 4.769906 2.435677 5.852513 6.408994 2.402114 6.927949 7.948651 5.924159 6.012422 1.397122 7.900500 7.036910 7.375933 1.389003 7.205118 0.000000 1.778912 6.388249 2.601472 2.616875 6.817053 9.652711 2.685708 7.640287 8.541520 7.828022 9.501989 8.891839 5.549636 8.739106 7.267274 5.307861 3.342935 4.842806 10.515402 9.367636 4.291222 3.700697 9.846242 7.869741 10.680129 8.911916 0.000000 5.859081 1.425830 7.103400 4.861875 3.430385 7.368956 5.536028 4.717500 5.778230 5.218544 7.030633 6.596661 3.236324 5.887350 4.716580 2.378149 4.453994 4.470267 8.141319 7.365814 3.214804 4.966031 7.198215 5.775977 8.224217 7.027226 6.604651 0.000000 7.047063 2.406755 8.372389 6.538278 1.015785 4.679482 6.133089 2.042187 2.924968 2.954642 4.178701 4.198713 2.047511 3.174675 3.229562 2.565475 4.725755 3.306606 5.251055 5.283329 3.953654 4.470185 4.517779 4.575247 5.399742 5.447364 7.413224 2.901493 0.000000 7.802293 4.042833 8.923267 7.751007 2.542116 4.585008 6.392153 2.731763 2.185870 4.123724 3.436092 4.853425 3.018039 1.086871 5.083636 3.750908 5.113140 3.566481 3.858633 6.227085 4.750647 4.606340 2.125926 6.416838 3.372094 6.901797 8.220691 5.170314 2.754339 0.000000 6.820155 4.046767 8.269405 6.239049 2.542097 4.585019 6.395567 2.731794 4.123787 2.185878 4.853570 3.436196 3.018926 5.083798 1.086813 3.753050 5.115606 3.567145 6.227241 3.858521 4.753331 4.607974 6.416976 2.125786 6.901936 3.371910 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-156.7383 -12.0107 12.7461 2.2525 -43.9326 23.7584 20.1741 -12.0107 12.7461 2.2525 547.0285 5.1478 28.7045 109.3412 18.9152 -48.7018 1.9961 7.7301 -9.6001 15.6756 -17205.7270 -2899.3161 -1545.4735 -384.3690 -169.1494 29.1966 -10.1117 -52.4519 59.8076 -2588.2148 -2463.9870 -880.7197 -106.7288 -62.5548 -8.0985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.3079999999997 AuxInfo=1/0/N:28,23,24,25,26,14,15,19,20,22,18,21,17,9,10,11,12,13,16,8,7,6,5,2;27,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17);(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2;2.1,3.1,4.3/rA:47S3OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s2s13;s7;s13;s11;s12;s16s17;s17s18;s14;s15;s19s23;s20s24;s1;s2;s5;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.686640 0.000000 1.629440 7.199156 0.000000 1.633301 4.892169 2.842885 0.000000 6.764691 2.622538 8.301408 6.483326 0.000000 10.391073 6.878242 11.837516 10.429390 4.308086 0.000000 2.120192 4.904637 3.050602 2.992344 5.654012 9.200190 0.000000 7.858319 4.016934 9.368585 7.721929 1.417862 2.891165 6.699437 0.000000 9.072819 4.777585 10.551881 8.906483 2.448685 2.491384 7.747674 1.432543 0.000000 8.025176 4.993904 9.516026 8.032279 2.495378 2.497402 7.055671 1.431510 2.470604 0.000000 10.256488 6.201494 11.717434 10.182685 3.772802 1.370573 8.937453 2.480944 1.459571 2.820215 0.000000 9.375901 6.366417 10.823926 9.461144 3.800469 1.370527 8.352434 2.476573 2.812110 1.461912 2.347110 0.000000 5.444179 2.378462 6.946321 5.310940 1.398710 5.319126 4.261482 2.537587 3.642916 3.243788 4.914587 4.629883 0.000000 9.352947 4.587971 10.797148 9.072629 2.897787 3.770070 7.908833 2.526350 1.438906 3.813569 2.492320 4.246934 3.999934 0.000000 7.196779 5.033950 8.681590 7.250680 2.988956 3.771473 6.540913 2.531908 3.815548 1.439234 4.251586 2.492527 3.275258 5.053545 0.000000 4.711663 1.405398 6.223893 4.273618 2.413501 6.649320 3.701798 3.781551 4.755900 4.573335 6.130067 5.990952 1.439789 4.799953 4.456500 0.000000 2.953342 3.772386 4.250659 3.372490 4.253225 7.860335 1.405365 5.303113 6.371691 5.708281 7.575568 7.034380 2.858093 6.584645 5.280156 2.447004 0.000000 5.127375 3.688140 6.498386 5.425501 2.501864 5.430060 3.771886 3.100024 4.222059 3.375041 5.260776 4.617627 1.421110 4.779222 3.219322 2.457580 2.463705 0.000000 11.502268 7.172697 12.942787 11.396044 4.944536 2.405116 10.079280 3.792225 2.496867 4.259053 1.439107 3.654989 6.107034 2.845417 5.688602 7.228281 8.737747 6.500051 0.000000 9.850779 7.468735 11.244002 10.049312 4.992872 2.401713 8.999898 3.790220 4.252300 2.499594 3.653181 1.440205 5.639005 5.686471 2.845540 6.991667 7.762644 5.413322 4.805803 0.000000 3.474848 2.486862 4.907624 3.181466 3.708853 7.788528 2.418349 4.995510 6.000151 5.638861 7.339037 7.050285 2.473047 6.032856 5.326877 1.396102 1.432093 2.843724 8.446581 7.933578 0.000000 3.983094 4.220145 5.220929 4.582868 3.765112 6.776790 2.503106 4.500070 5.596386 4.704710 6.638234 5.916955 2.453403 6.036303 4.313451 2.820131 1.429261 1.404739 7.847129 6.566102 2.465907 0.000000 10.677354 5.825056 12.089500 10.393243 4.289608 4.220972 9.156341 3.789832 2.462370 4.931608 2.852294 5.045425 5.372804 1.393243 6.266781 6.123045 7.869835 6.085259 2.451921 6.441492 7.321876 7.314806 0.000000 7.835180 6.350858 9.233521 8.023372 4.379798 4.217812 7.369383 3.792529 4.929352 2.462382 5.045082 2.851150 4.581864 6.265387 1.392244 5.722338 6.230927 4.288854 6.439053 2.450660 6.452238 5.185664 7.386365 0.000000 11.692612 7.019703 13.114169 11.492308 5.149685 3.685055 10.180921 4.291586 2.860007 5.114260 2.461645 4.807879 6.297309 2.457771 6.537229 7.229574 8.869664 6.848198 1.391276 6.070584 8.444206 8.141746 1.436714 7.462814 0.000000 9.172440 7.467311 10.530231 9.422505 5.224068 3.681618 8.571741 4.293181 5.110658 2.862935 4.807022 2.462507 5.623452 6.537232 2.458951 6.884948 7.421790 5.281496 6.069400 1.390502 7.684275 6.258064 7.465781 1.437555 7.265324 0.000000 1.938763 6.231743 2.878011 2.846778 6.758948 9.877976 3.317049 7.629310 8.979385 7.451549 9.992712 8.705615 5.550940 9.544227 6.366274 5.198746 3.641699 5.057930 11.345932 8.920061 4.312873 4.085904 10.917709 6.701580 11.758874 8.033204 0.000000 5.626800 1.470013 7.024046 4.518924 4.091147 8.320998 5.140276 5.477326 6.170703 6.436808 7.601945 7.816057 3.733651 5.822156 6.375929 2.456771 4.321832 4.911482 8.497098 8.892238 2.890505 5.142737 6.947247 7.639039 8.221256 8.821991 6.467854 0.000000 7.100766 2.115779 8.651816 6.600090 1.025852 4.843039 6.063275 2.098648 2.715205 3.294131 4.113366 4.504605 2.036485 2.750870 3.816269 2.479110 4.705154 3.354637 5.108934 5.749991 3.868633 4.483354 4.078412 5.195337 5.097768 6.032892 7.256780 3.504727 0.000000 8.636823 3.719042 10.063280 8.275879 2.577808 4.674761 7.193026 2.778276 2.198262 4.197385 3.487803 4.927511 3.489460 1.095546 5.237908 4.024834 5.910054 4.434148 3.940117 6.354264 5.224319 5.568094 2.155208 6.555102 3.448197 7.038996 9.003775 4.865457 2.213351 0.000000 6.236070 4.244338 7.764834 6.194826 2.678078 4.672793 5.715770 2.780551 4.196093 2.192964 4.928017 3.484420 2.657229 5.231263 1.093564 3.623916 4.467915 2.751440 6.350964 3.938716 4.423166 3.703606 6.548355 2.156235 7.031654 3.449774 5.471431 5.499967 3.437529 5.188062 0.000000 6.015412 4.554519 7.323477 6.426673 2.769216 4.667935 4.664211 2.828882 3.880282 2.812647 4.672309 3.843080 2.177882 4.665986 2.808105 3.450924 3.452712 1.093043 5.934249 4.561024 3.936384 2.168957 5.893155 3.738398 6.449194 4.519271 5.726991 5.871372 3.755087 4.567616 2.722666 0.000000 12.382459 8.203224 13.813730 12.329618 5.894491 2.584304 10.976625 4.645596 3.471643 4.853982 2.167264 3.950709 7.038687 3.939101 6.239355 8.219176 9.642102 7.327588 1.094156 4.848113 9.423393 8.669604 3.460046 6.795215 2.180373 6.200158 12.120222 9.545047 6.116637 5.033723 7.018663 6.659699 0.000000 10.903011 8.458136 12.270813 11.133540 5.931797 2.577390 10.002227 4.641268 4.843677 3.473760 3.944589 2.167204 6.638941 6.234921 3.939156 8.011801 8.775350 6.391654 4.844942 1.094167 8.968707 7.540968 6.795806 3.459380 6.199483 2.180053 9.955930 9.892548 6.649206 7.019336 5.032255 5.482541 4.639182 0.000000 3.277256 2.799222 4.595720 2.635776 4.596743 8.786948 2.594492 5.947077 6.894951 6.644208 8.276813 8.071335 3.476260 6.794688 6.306970 2.184858 2.168849 3.935173 9.335269 8.966046 1.092064 3.443060 8.036422 7.418536 9.236736 8.689804 4.481077 2.609335 4.576597 5.896108 5.351707 5.027669 10.340904 10.009448 0.000000 4.203315 5.316638 5.200866 5.131668 4.662723 7.137326 2.765621 5.185843 6.248130 5.190414 7.136999 6.245901 3.444008 6.780845 4.737447 3.917060 2.189710 2.167593 8.340305 6.724396 3.460407 1.096935 8.004683 5.379981 8.723112 6.348232 4.117144 6.218934 5.462914 6.409764 4.273260 2.493332 9.082073 7.640331 4.345999 0.000000 11.042101 6.061686 12.412986 10.691130 4.944778 5.315382 9.475941 4.681877 3.455207 5.916813 3.947388 6.121391 5.926250 2.159706 7.201377 6.477367 8.253224 6.708781 3.436280 7.526727 7.616240 7.843125 1.095405 8.377212 2.194066 8.524112 11.453070 7.015452 4.583693 2.479621 7.382998 6.635097 4.360897 7.890204 8.222662 8.570808 0.000000 7.480410 6.689062 8.824207 7.706300 5.044527 5.311383 7.292043 4.685454 5.914796 3.454682 6.120053 3.946084 5.035445 7.199506 2.158033 6.007816 6.280402 4.676489 7.522207 3.435030 6.570823 5.334731 8.375561 1.095493 8.518746 2.194619 6.141132 7.861827 5.829335 7.390369 2.481779 4.272548 7.887071 4.360427 7.471125 5.460301 9.337171 0.000000 12.718925 7.973969 14.121474 12.507673 6.217842 4.564718 11.162284 5.386882 3.955212 6.182211 3.456521 5.777057 7.351008 3.441377 7.610237 8.236523 9.874461 7.896390 2.161243 6.966187 9.435682 9.164633 2.194287 8.494580 1.095360 8.215110 12.830891 9.110958 6.112270 4.340157 8.123323 7.491278 2.525825 6.977938 10.195540 9.727748 2.515909 9.560655 0.000000 9.779482 8.471651 11.069910 10.102074 6.295771 4.560395 9.303359 5.388516 6.178174 3.958130 5.775067 3.457641 6.626894 7.610615 3.442474 7.855955 8.232358 6.196485 6.963856 2.160999 8.578255 7.056800 8.497903 2.195767 8.214767 1.095395 8.482569 9.794462 7.104248 8.131601 4.342609 5.424837 6.976960 2.526336 9.570534 7.036174 9.566947 2.517498 9.123558 0.000000 2.532258 5.778166 3.078845 3.776441 6.185968 9.380144 1.041853 7.080457 8.124962 7.307140 9.213474 8.509710 4.794399 8.375226 6.764884 4.489548 2.049496 4.013302 10.362121 9.052472 3.322819 2.621055 9.598453 7.462027 10.538044 8.589750 3.399638 6.131147 6.716797 7.743879 6.039216 4.728635 11.203467 10.013756 3.622629 2.445154 9.964871 7.355676 11.513927 9.250905 0.000000 2.487308 7.012238 2.961268 3.757071 7.279566 10.103164 3.530925 8.031915 9.363724 7.761540 10.294731 8.921238 6.040864 9.984924 6.680728 5.858809 4.002827 5.306498 11.646502 9.039402 4.948064 4.224145 11.336323 6.888859 12.114278 8.126840 1.098585 7.349453 7.880319 9.500259 5.902457 5.839516 12.373531 10.028687 5.210812 3.963312 11.902221 6.311252 13.179553 8.498287 3.276629 0.000000 2.462428 6.779013 3.142845 2.977482 7.489431 10.640626 4.229622 8.385928 9.760369 8.176189 10.777778 9.435220 6.354388 10.330425 7.015663 5.900516 4.585310 6.000925 12.146391 9.596564 5.052512 5.115545 11.715766 7.277373 12.566797 8.633635 1.098935 6.863366 7.912199 9.775355 6.090958 6.680866 12.918618 10.637365 5.068412 5.203442 12.246259 6.613291 13.645180 9.024020 4.390602 1.826218 0.000000 2.487497 5.471305 3.771063 3.037911 5.791982 8.850500 3.350024 6.617521 7.992984 6.401856 8.983556 7.667378 4.659791 8.620041 5.296235 4.442993 3.226739 4.227626 10.353308 7.900568 3.790149 3.472900 10.003168 5.672700 10.803913 7.033531 1.098765 5.882256 6.318814 8.132636 4.384270 4.872856 11.116694 8.951504 4.153215 3.654788 10.585008 5.153368 11.885123 7.533064 3.552492 1.834658 1.824899 0.000000 5.608897 2.130241 6.857963 4.597641 4.617477 8.849417 4.911017 6.005194 6.591819 7.052861 8.049321 8.413890 4.115997 6.084619 7.072733 2.788813 4.265566 5.155281 8.865048 9.539344 2.892717 5.221217 7.130823 8.362080 8.475779 9.521481 6.733583 1.105987 4.080193 5.044810 6.221356 6.148589 9.938546 10.523665 2.412745 6.254813 7.076169 8.612550 9.317132 10.510460 5.905070 7.546945 7.192793 6.270302 0.000000 4.952120 2.127655 6.349430 3.670183 4.612765 8.850406 4.872176 5.998438 6.869000 6.769830 8.266898 8.197120 4.078665 6.692191 6.471688 2.746788 4.208968 5.113364 9.267154 9.145929 2.846190 5.158021 7.885283 7.627872 9.105458 8.907659 5.747967 1.105309 4.170661 5.791496 5.492132 6.118416 10.285625 10.187808 2.380056 6.188827 8.028715 7.695636 10.035412 9.813769 5.884600 6.705653 6.014778 5.231112 1.808790 0.000000 6.658579 2.054440 8.053095 5.456755 4.473255 8.492143 6.238864 5.764533 6.307195 6.778754 7.703206 8.088449 4.431487 5.853961 6.819281 3.333773 5.386458 5.727665 8.495418 9.205367 3.961039 6.116339 6.865542 8.088214 8.138419 9.211019 7.424970 1.099399 3.691190 4.925814 6.010308 6.608522 9.538770 10.168023 3.703254 7.206130 6.862700 8.357985 8.969904 10.195036 7.226352 8.341377 7.750522 6.800044 1.807555 1.808654 0.000000 0.2965309 0.0813924 0.0692155 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= 311 312 312 312 312 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 22155 NPrTT= 113219 LenC2= 17844 LenP2D= 54278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.81D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 307 307 308 308 308 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1597.03742967527 -1597.27253720423 -0.235107528954 -1597.49118026216 -0.218643057930 -1596.40720220171 1.083978060447 -1597.63304894290 -1.225846741194 -1597.71496829254 -0.081919349632 -1597.72301237811 -0.008044085577 -1597.72543153930 -0.002419161182 -1597.72576027775 -0.000328738455 -1597.72578666078 -0.000026383026 -1597.72567820704 0.000108453740 -1597.72567744283 0.000000764209 -1597.72567899527 -0.000001552439 -1597.72567919589 -0.000000200627 -1597.72567927278 -0.000000076889 -1597.72567927630 -0.000000003520 -1597.72567927641 -0.000000000107 -1597.72567927659 -0.000000000184 -1597.72567927653 0.000000000066 -1597.72567928 19 1.593922547662e+03 -9.082551933233e+03 3.220261070139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349715. IVT= 342036 IEndB= 342036 NGot= 4160749568 MDV= 2739882582 LenX= 2739882582 LenY= 2739775865 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53522028e+00 7.50965832e-01 -6.40972311e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 7 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 0.081198640 -0.006044963 -0.088560239 0.016654405 -0.027544690 0.028204084 -0.157351127 -0.067905892 -0.044200333 0.028600084 0.073315059 0.160063650 -0.006140153 -0.001200923 0.026986046 0.029727896 0.005701790 -0.015789720 0.031695992 -0.035028729 -0.000929113 -0.024186215 -0.003792925 -0.004917658 -0.026129084 -0.002007686 0.013136729 -0.025532738 -0.007894909 0.012477890 0.009101281 0.014903886 -0.004028099 0.013092597 -0.010848384 -0.005219735 0.034957914 0.006897911 -0.012627718 -0.005422517 -0.028799224 0.003933144 -0.013488507 0.025351639 0.006218654 -0.019472584 0.002516405 -0.016188520 -0.014715982 -0.006243082 -0.003608256 -0.001263696 -0.002034755 -0.014807612 0.027876152 -0.032265458 -0.012882679 0.015887974 0.040645870 -0.009424380 -0.003086570 -0.001564391 0.007525812 0.008161562 0.003310048 -0.007563814 -0.026934503 -0.002645689 0.013679930 -0.026389826 -0.007404917 0.013522324 0.027753153 0.012541810 -0.014491398 0.030145001 -0.001530286 -0.015236992 0.009599496 0.033379344 -0.028899300 -0.003713446 0.014687419 0.010756155 -0.004207053 -0.003556042 0.008608222 -0.005664129 0.004876547 0.002059036 -0.003925127 -0.006689047 0.001492774 0.006361875 0.000608735 -0.000197441 0.002761984 0.005007316 -0.001467094 0.004138987 -0.003707590 -0.001858964 -0.002383148 -0.000899496 0.002713123 -0.001604166 0.000219980 -0.006794701 -0.002620048 -0.005806395 0.001513364 -0.004288160 0.004703725 0.002012255 0.004616449 -0.003906158 -0.002155468 0.003080213 0.005303739 -0.001707939 -0.008020945 0.000062249 0.003158944 -0.000127004 -0.002070938 -0.004560541 -0.003252880 0.004943985 -0.000825289 0.005612975 0.000788532 0.000391243 -0.006916886 0.005586441 -0.001165055 0.004668430 0.009388409 -0.002913805 0.001143433 -0.003348271 0.004568485 0.160063650 0.026972016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1597.83491004340 -1597.83493553813 -0.000025494728 -1597.83491624604 0.000019292093 -1597.83493610999 -0.000019863955 -1597.83493725292 -0.000001142925 -1597.83493724819 0.000000004729 -1597.83493731163 -0.000000063439 -1597.83493731352 -0.000000001894 -1597.83493731370 -0.000000000174 -1597.83493731371 -0.000000000016 -1597.83493731381 -0.000000000093 -1597.83493731 11 1.590944118992e+03 -8.925445590938e+03 3.144011644567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349715. IVT= 342036 IEndB= 342036 NGot= 4160749568 MDV= 2739882582 LenX= 2739882582 LenY= 2739775865 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.026813 -0.016162 -0.015757 0.001573 0.015242 0.024644 0.053048 0.072892 0.079437 0.083289 0.084732 0.089851 0.094328 0.098656 0.099909 0.114462 0.122255 0.125168 0.128776 0.129597 0.133803 0.139312 0.143718 0.145736 0.147482 0.151117 0.155185 0.157937 0.161817 0.164242 0.169273 0.187159 0.192519 0.200149 0.205913 0.210729 0.213748 0.218339 0.222639 0.223572 0.230321 0.232270 0.236900 0.238352 0.246504 0.247120 0.250211 0.262147 0.266431 0.268270 0.271428 0.278414 0.282866 0.290102 0.296004 0.303383 0.308197 0.311748 0.317836 0.326231 0.329012 0.333180 0.339533 0.342589 0.347221 0.352634 0.357547 0.360982 0.364632 0.366040 0.369979 0.371363 0.372670 0.375951 0.381914 0.385439 0.388232 0.394525 0.399107 0.400555 0.407928 0.412771 0.417966 0.421631 0.428034 0.434748 0.437935 0.441715 0.444835 0.450166 0.453673 0.471517 0.476918 0.483407 0.492865 0.507170 0.508442 0.518214 0.526575 0.539874 0.549304 0.556268 0.560975 0.566349 0.580950 0.587517 0.592486 0.598458 0.607410 0.611370 0.617121 0.620692 0.630199 0.636788 0.644141 0.650541 0.655334 0.671417 0.676147 0.681039 0.694320 0.698456 0.703586 0.715430 0.728667 0.736455 0.748689 0.768277 0.777246 0.788134 0.792123 0.805030 0.813159 0.815028 0.830755 0.842428 0.863247 0.879975 0.889913 0.904379 0.915869 0.919878 0.930022 0.937720 0.945981 0.954192 0.959574 0.961949 0.977075 0.992842 0.999214 1.006208 1.014159 1.030599 1.038855 1.050131 1.052987 1.066264 1.077575 1.099047 1.107593 1.121034 1.126949 1.138012 1.151824 1.161741 1.182471 1.195286 1.202296 1.232486 1.246963 1.254624 1.294063 1.303718 1.339432 1.362786 1.370035 1.432453 1.458778 1.466517 1.491732 1.513160 1.533331 1.577989 1.782621 5.077021 5.086588 5.114924 7.275562 22.247517 22.309974 22.437207 22.494270 22.504058 22.505527 22.542194 22.555768 22.558361 22.580549 22.591875 22.623267 22.654883 22.669212 22.676924 22.684325 22.699232 22.745850 22.761646 22.766565 22.788094 31.497586 31.539025 31.572590 41.409321 41.436081 41.539631 191.492943 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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 S O O O N 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 0.966722 -0.319902 -0.543804 -0.553732 -0.481158 -0.032667 -0.468056 0.224137 0.243412 0.224663 -0.092100 -0.104964 0.270965 -0.385044 -0.340793 0.163940 0.261191 -0.277810 -0.306834 -0.307670 -0.401019 -0.388409 -0.256384 -0.263658 -0.232379 -0.236990 -0.770213 -0.530664 0.348137 0.235470 0.266953 0.273422 0.267677 0.267716 0.300564 0.231325 0.231435 0.230882 0.235111 0.234655 0.261381 0.262682 0.295558 0.271107 0.232390 0.250491 0.242263 0.00000 1.80369817e+00 2.67237632e-01 1.50411485e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5845 0.6793 0.3823 4.6503 -234.7633 -149.8938 -158.2985 -12.0008 3.2325 -16.4159 -53.7781 31.0914 22.6867 -12.0008 3.2325 -16.4159 693.0526 -24.1533 58.4662 59.9261 -41.7489 23.9664 13.1578 -31.1297 10.6734 7.4069 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-0.000014623 -0.000000055 0.000000347 -0.000003891 0.000004638 -0.000000484 374.3079999999997 AuxInfo=1/0/N:28,23,24,25,26,14,15,19,20,22,18,21,17,9,10,11,12,13,16,8,7,6,5,2;27,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17);(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2;2.1,3.1,4.3/rA:47S3OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s2s13;s7;s13;s11;s12;s16s17;s17s18;s14;s15;s19s23;s20s24;s1;s2;s5;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000002179 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H19N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.3079999999997 0 1 AuxInfo=1/0/N:28,23,24,25,26,14,15,19,20,22,18,21,17,9,10,11,12,13,16,8,7,6,5,2;27,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17);(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2;2.1,3.1,4.3/rA:47S3OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s2s13;s7;s13;s11;s12;s16s17;s17s18;s14;s15;s19s23;s20s24;s1;s2;s5;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27245.inp" -scrdir="/scratch/" chk=000002179-Freq.chk nprocshared=8 mem=31GB #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 000002179 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000052 0.124912 0.024901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.364828e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2592.6548598601 326 760 326 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.3079999999997 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2.495378 2.497403 7.055671 1.431510 2.470604 0.000000 10.256488 6.201495 11.717435 10.182685 3.772802 1.370573 8.937453 2.480944 1.459571 2.820216 0.000000 9.375900 6.366417 10.823925 9.461144 3.800469 1.370527 8.352434 2.476573 2.812110 1.461912 2.347109 0.000000 5.444179 2.378463 6.946321 5.310941 1.398709 5.319126 4.261483 2.537586 3.642915 3.243788 4.914587 4.629882 0.000000 9.352946 4.587972 10.797148 9.072629 2.897787 3.770070 7.908833 2.526350 1.438906 3.813569 2.492321 4.246933 3.999933 0.000000 7.196779 5.033950 8.681590 7.250680 2.988956 3.771473 6.540914 2.531908 3.815548 1.439233 4.251586 2.492527 3.275258 5.053545 0.000000 4.711663 1.405398 6.223893 4.273618 2.413501 6.649320 3.701798 3.781550 4.755900 4.573335 6.130067 5.990951 1.439789 4.799952 4.456500 0.000000 2.953342 3.772387 4.250659 3.372491 4.253224 7.860335 1.405366 5.303112 6.371691 5.708281 7.575569 7.034380 2.858093 6.584645 5.280156 2.447004 0.000000 5.127374 3.688140 6.498386 5.425501 2.501864 5.430061 3.771886 3.100024 4.222060 3.375041 5.260777 4.617627 1.421110 4.779222 3.219322 2.457580 2.463705 0.000000 11.502268 7.172697 12.942787 11.396044 4.944536 2.405115 10.079280 3.792225 2.496867 4.259053 1.439106 3.654989 6.107033 2.845416 5.688601 7.228281 8.737746 6.500051 0.000000 9.850778 7.468736 11.244002 10.049312 4.992872 2.401713 8.999898 3.790220 4.252300 2.499594 3.653181 1.440205 5.639005 5.686471 2.845540 6.991666 7.762643 5.413322 4.805803 0.000000 3.474848 2.486861 4.907624 3.181466 3.708852 7.788529 2.418349 4.995510 6.000151 5.638860 7.339037 7.050285 2.473047 6.032856 5.326878 1.396102 1.432094 2.843724 8.446580 7.933578 0.000000 3.983093 4.220145 5.220929 4.582868 3.765112 6.776790 2.503106 4.500070 5.596386 4.704710 6.638235 5.916955 2.453404 6.036304 4.313452 2.820130 1.429260 1.404739 7.847129 6.566102 2.465907 0.000000 10.677354 5.825056 12.089500 10.393243 4.289609 4.220973 9.156342 3.789833 2.462370 4.931609 2.852294 5.045425 5.372803 1.393243 6.266781 6.123044 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2.532257 5.778166 3.078845 3.776441 6.185967 9.380145 1.041853 7.080457 8.124962 7.307139 9.213474 8.509710 4.794399 8.375225 6.764885 4.489548 2.049496 4.013302 10.362121 9.052472 3.322819 2.621054 9.598453 7.462027 10.538044 8.589751 3.399638 6.131148 6.716798 7.743879 6.039215 4.728635 11.203467 10.013756 3.622628 2.445155 9.964871 7.355676 11.513927 9.250905 0.000000 2.487308 7.012238 2.961269 3.757071 7.279566 10.103165 3.530926 8.031915 9.363724 7.761540 10.294731 8.921238 6.040865 9.984924 6.680728 5.858809 4.002827 5.306498 11.646502 9.039402 4.948065 4.224145 11.336324 6.888859 12.114278 8.126840 1.098586 7.349454 7.880319 9.500259 5.902457 5.839516 12.373531 10.028687 5.210812 3.963312 11.902222 6.311251 13.179553 8.498287 3.276630 0.000000 2.462428 6.779013 3.142845 2.977482 7.489431 10.640627 4.229622 8.385928 9.760369 8.176189 10.777779 9.435220 6.354388 10.330425 7.015663 5.900516 4.585310 6.000924 12.146391 9.596564 5.052512 5.115544 11.715766 7.277373 12.566797 8.633636 1.098936 6.863366 7.912199 9.775355 6.090959 6.680866 12.918617 10.637365 5.068412 5.203442 12.246259 6.613291 13.645180 9.024020 4.390603 1.826218 0.000000 2.487497 5.471305 3.771063 3.037911 5.791982 8.850500 3.350025 6.617520 7.992984 6.401855 8.983556 7.667377 4.659792 8.620041 5.296235 4.442993 3.226739 4.227625 10.353308 7.900568 3.790149 3.472899 10.003168 5.672699 10.803912 7.033531 1.098765 5.882256 6.318814 8.132636 4.384270 4.872856 11.116694 8.951503 4.153215 3.654788 10.585008 5.153367 11.885122 7.533064 3.552492 1.834658 1.824899 0.000000 5.608897 2.130241 6.857963 4.597641 4.617477 8.849417 4.911017 6.005194 6.591819 7.052861 8.049322 8.413889 4.115997 6.084618 7.072733 2.788813 4.265567 5.155281 8.865047 9.539344 2.892716 5.221217 7.130823 8.362080 8.475779 9.521481 6.733583 1.105988 4.080192 5.044810 6.221356 6.148588 9.938545 10.523665 2.412745 6.254813 7.076169 8.612550 9.317132 10.510460 5.905070 7.546946 7.192793 6.270302 0.000000 4.952121 2.127655 6.349431 3.670184 4.612765 8.850406 4.872176 5.998438 6.868999 6.769830 8.266898 8.197119 4.078665 6.692190 6.471688 2.746789 4.208969 5.113364 9.267154 9.145929 2.846190 5.158021 7.885283 7.627872 9.105458 8.907660 5.747967 1.105308 4.170660 5.791496 5.492131 6.118416 10.285624 10.187807 2.380056 6.188827 8.028715 7.695636 10.035412 9.813769 5.884600 6.705653 6.014778 5.231113 1.808790 0.000000 6.658579 2.054439 8.053095 5.456755 4.473255 8.492143 6.238864 5.764532 6.307195 6.778754 7.703206 8.088449 4.431487 5.853961 6.819281 3.333773 5.386458 5.727665 8.495418 9.205367 3.961039 6.116339 6.865542 8.088214 8.138420 9.211019 7.424969 1.099399 3.691190 4.925815 6.010308 6.608522 9.538770 10.168023 3.703254 7.206130 6.862700 8.357985 8.969904 10.195036 7.226352 8.341377 7.750522 6.800044 1.807555 1.808653 0.000000 C21H19N3O3S 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 0 374.3079999999997 AuxInfo=1/0/N:28,23,24,25,26,14,15,19,20,22,18,21,17,9,10,11,12,13,16,8,7,6,5,2;27,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17);(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2;2.1,3.1,4.3/rA:47S3OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s2s13;s7;s13;s11;s12;s16s17;s17s18;s14;s15;s19s23;s20s24;s1;s2;s5;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2965309 0.0813924 0.0692155 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= 22155 NPrTT= 113219 LenC2= 17844 LenP2D= 54278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.81D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 307 307 307 307 308 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1597.11140793761 -1596.78920295738 0.322204980232 -1597.18809697840 -0.398894021027 -1593.46536491010 3.722732068303 -1597.30088141227 -3.835516502168 -1597.02294850824 0.277932904030 -1597.72364384617 -0.700695337933 -1597.75136206478 -0.027718218605 -1597.81756371972 -0.066201654940 -1597.83208339730 -0.014519677582 -1597.83373765046 -0.001654253167 -1597.83463811794 -0.000900467472 -1597.83482568296 -0.000187565024 -1597.83484716581 -0.000021482848 -1597.83491680092 -0.000069635111 -1597.83491068463 0.000006116288 -1597.83491774693 -0.000007062299 -1597.83491777206 -0.000000025128 -1597.83491798988 -0.000000217822 -1597.83491807704 -0.000000087161 -1597.83491808551 -0.000000008466 -1597.83491808622 -0.000000000708 -1597.83491808626 -0.000000000047 -1597.83491808636 -0.000000000098 -1597.83491808625 0.000000000107 -1597.83491809 25 1.590944248041e+03 -8.925445849478e+03 3.144011823491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1438350251. IVT= 342572 IEndB= 342572 NGot= 4160749568 MDV= 2739882046 LenX= 2739882046 LenY= 2739775329 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1438021744. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 5.59D+03 6.87D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 1.92D+03 7.80D+00. 141 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 9.58D+00 4.14D-01. 141 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 7.44D-03 1.09D-02. 116 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 2.93D-06 2.31D-04. 17 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 3.20D-10 1.54D-06. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 5.82D-14 3.34D-08. 1 vectors produced by pass 7 Test12= 2.30D-14 1.00D-09 XBig12= 2.80D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 701 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 391.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 634.685 -49.183 359.270 -16.259 8.618 180.488 1644.033 -152.912 806.016 -48.577 0.385 400.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5455.700S 2017-04-10T22:47:49.000+02:00 -88.26961 -18.81802 -18.76193 -18.76052 -14.05318 -14.03305 -14.00125 -9.98520 -9.97803 -9.97753 -9.96490 -9.95815 -9.95382 -9.95361 -9.94718 -9.93794 -9.93793 -9.92811 -9.92674 -9.92488 -9.92392 -9.92319 -9.92235 -9.92208 -9.92181 -9.92070 -9.91583 -9.91549 -7.86192 -5.88230 -5.88007 -5.87814 -0.99252 -0.95653 -0.89974 -0.87241 -0.87098 -0.84623 -0.79086 -0.78530 -0.76968 -0.73617 -0.70550 -0.70365 -0.69975 -0.69117 -0.68032 -0.66578 -0.64771 -0.61329 -0.58836 -0.58554 -0.57782 -0.56387 -0.54754 -0.54098 -0.51755 -0.51355 -0.49844 -0.49052 -0.48326 -0.45007 -0.44264 -0.43946 -0.43167 -0.43037 -0.42918 -0.42198 -0.41998 -0.41861 -0.41583 -0.41142 -0.40101 -0.39830 -0.39479 -0.38760 -0.38645 -0.38346 -0.37753 -0.37289 -0.36915 -0.35112 -0.34097 -0.33776 -0.32711 -0.32668 -0.32134 -0.31690 -0.31026 -0.30635 -0.29762 -0.28298 -0.25400 -0.24705 -0.24103 -0.23879 -0.23840 -0.23584 -0.23352 -0.22134 -0.21347 -0.20262 -0.18074 -0.12883 -0.11232 -0.06202 -0.05088 -0.04379 -0.04123 -0.02681 -0.01616 -0.01576 0.00157 0.01524 0.02464 0.05305 0.07289 0.07944 0.08328 0.08474 0.08986 0.09434 0.09865 0.09991 0.11446 0.12225 0.12516 0.12879 0.12960 0.13381 0.13932 0.14372 0.14574 0.14749 0.15113 0.15518 0.15795 0.16183 0.16425 0.16928 0.18715 0.19252 0.20015 0.20591 0.21074 0.21374 0.21835 0.22264 0.22357 0.23033 0.23227 0.23689 0.23835 0.24652 0.24711 0.25016 0.26216 0.26643 0.26828 0.27143 0.27842 0.28288 0.29015 0.29600 0.30338 0.30822 0.31176 0.31785 0.32622 0.32901 0.33319 0.33954 0.34260 0.34725 0.35262 0.35753 0.36100 0.36465 0.36604 0.36994 0.37137 0.37268 0.37597 0.38192 0.38544 0.38824 0.39453 0.39910 0.40057 0.40792 0.41276 0.41796 0.42163 0.42805 0.43473 0.43793 0.44171 0.44485 0.45015 0.45368 0.47151 0.47691 0.48342 0.49288 0.50720 0.50845 0.51821 0.52657 0.53987 0.54933 0.55623 0.56098 0.56635 0.58093 0.58753 0.59248 0.59844 0.60739 0.61137 0.61715 0.62069 0.63017 0.63678 0.64413 0.65057 0.65532 0.67142 0.67617 0.68103 0.69429 0.69845 0.70357 0.71540 0.72868 0.73648 0.74868 0.76827 0.77722 0.78814 0.79209 0.80503 0.81314 0.81503 0.83075 0.84244 0.86326 0.87997 0.88990 0.90439 0.91588 0.91989 0.93002 0.93772 0.94600 0.95420 0.95960 0.96195 0.97708 0.99285 0.99917 1.00621 1.01416 1.03061 1.03886 1.05013 1.05300 1.06622 1.07757 1.09896 1.10760 1.12100 1.12695 1.13800 1.15182 1.16172 1.18251 1.19525 1.20230 1.23250 1.24700 1.25466 1.29406 1.30371 1.33944 1.36278 1.37003 1.43246 1.45880 1.46652 1.49174 1.51316 1.53332 1.57798 1.78261 5.07704 5.08657 5.11493 7.27557 22.24752 22.30998 22.43721 22.49427 22.50406 22.50553 22.54220 22.55576 22.55837 22.58056 22.59188 22.62326 22.65489 22.66921 22.67693 22.68433 22.69924 22.74585 22.76165 22.76657 22.78809 31.49759 31.53903 31.57259 41.40933 41.43609 41.53963 191.49294 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 S O O O N 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 0.966724 -0.319831 -0.543798 -0.553763 -0.481169 -0.032661 -0.468100 0.224099 0.243399 0.224797 -0.092188 -0.104997 0.271118 -0.385004 -0.340860 0.163790 0.261429 -0.277889 -0.306789 -0.307697 -0.400898 -0.388545 -0.256352 -0.263657 -0.232375 -0.236986 -0.770160 -0.530702 0.348145 0.235448 0.266918 0.273360 0.267667 0.267729 0.300532 0.231344 0.231419 0.230868 0.235122 0.234651 0.261378 0.262680 0.295546 0.271072 0.232417 0.250517 0.242254 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 N N N C C C C C C C C C C C C C C C C C C C C C 0.966724 -0.319831 -0.543798 -0.553763 -0.133023 -0.032661 -0.206723 0.224099 0.243399 0.224797 -0.092188 -0.104997 0.271118 -0.149556 -0.073941 0.163790 0.261429 -0.004529 -0.039122 -0.039967 -0.100367 -0.157202 -0.024934 -0.032789 0.002747 -0.002335 0.059137 0.194485 0.00000 1.75913592e+00 3.42698748e-01 3.67431813e-01 6.34685379e+02 -4.91830755e+01 3.59270130e+02 -1.62588564e+01 8.61761425e+00 1.80488273e+02 -6.7407 -4.4311 -0.0014 -0.0010 0.0010 1.0545 14.6726 16.3765 19.2507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7814 16.2704 19.2427 40.3370 43.9295 49.1243 81.4966 92.6570 111.6861 112.6767 118.0240 138.4132 146.1036 156.7133 170.7029 180.1248 216.7014 232.7463 239.8630 247.3561 273.2638 275.8873 296.9575 310.6474 324.5390 364.5884 387.0191 394.7227 397.2021 405.4290 435.7172 451.4892 463.7165 475.5486 504.0313 524.4005 533.9349 539.0987 550.8481 578.9675 593.8424 595.9870 617.8385 633.6463 645.5031 659.2792 704.8106 712.2392 720.4288 747.1635 767.4971 772.9191 788.8183 800.3441 802.1800 810.3603 845.1815 856.1256 863.2197 867.8459 873.0700 880.7377 885.2963 925.6641 930.1155 931.8471 942.3796 966.6121 968.8928 994.8361 995.0369 996.2238 1001.6667 1018.3961 1021.8665 1074.6979 1109.6953 1118.0840 1121.8066 1152.3079 1154.5260 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