Gaussian 09 GINC-KIMIK2066 CBGUSER 000149242 EM64L-G09RevD.01 30-Jul-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 346.29789999999974 0 1 AuxInfo=1/0/N:26,20,21,22,23,25,19,24,13,14,16,17,15,12,18,8,9,10,11,7,4,5,6,2,3,1/E:(2,3)(4,5)(9,10)(11,12)(16,17)(18,19)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:43SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s7;s5s8;s5s9;s4;s8;s9;s12;s10;s11;s6s15;s12;s13;s14;s16s20;s17s21;s18;s19s24;s1;s4;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s6;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23996.inp" -scrdir="/scratch/" chk=000149242.chk nprocshared=4 mem=3GB #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 000149242 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 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 24 24 25 26 26 26 2 3 6 26 7 12 27 10 11 18 39 8 9 10 13 11 14 16 17 15 19 20 28 21 29 18 30 22 31 23 32 24 25 33 22 34 23 35 36 37 25 38 40 41 42 43 1.4512 1.4495 1.7222 1.7788 1.4213 1.401 1.0158 1.3471 1.347 1.4278 1.0288 1.3986 1.3986 1.4051 1.4059 1.405 1.4057 1.3923 1.3924 1.3998 1.3997 1.3916 1.0868 1.3917 1.0869 1.395 1.0875 1.397 1.0885 1.3971 1.0886 1.3949 1.3947 1.0873 1.389 1.0856 1.3889 1.0857 1.0861 1.086 1.3948 1.087 1.086 1.0924 1.0911 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 7 7 12 10 1 1 18 4 4 8 7 7 10 7 7 11 5 5 8 5 5 9 4 4 15 8 8 20 9 9 21 12 12 18 10 10 22 11 11 23 6 6 15 12 12 25 13 13 22 14 14 23 16 16 20 17 17 21 18 18 25 19 19 24 1 1 1 41 41 42 1 1 1 1 1 1 4 4 4 5 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 3 6 26 6 26 26 12 27 27 11 18 39 39 8 9 9 10 13 13 11 14 14 8 16 16 9 17 17 15 19 19 20 28 28 21 29 29 18 30 30 22 31 31 23 32 32 15 24 24 25 33 33 22 34 34 23 35 35 20 36 36 21 37 37 25 38 38 24 40 40 41 42 43 42 43 43 120.5477 108.4191 106.8664 110.949 107.872 100.175 132.3068 112.6984 114.9941 120.09 118.1907 115.0957 113.9015 119.7045 119.7304 120.5651 117.7794 121.7793 120.4414 117.7781 121.7722 120.4497 121.8901 120.0644 118.0454 121.8973 120.0589 118.0438 120.3486 120.3273 119.3241 120.3846 122.0199 117.5949 120.3819 122.0286 117.589 120.3315 120.3914 119.2712 121.6594 119.7721 118.5685 121.6585 119.7743 118.5672 120.0072 119.9987 119.9941 120.3412 120.5102 119.1486 119.4994 120.246 120.2546 119.5017 120.2428 120.2554 119.9699 119.9332 120.0969 119.9644 119.9293 120.1063 120.0092 120.6301 119.3606 119.9999 120.005 119.9951 107.8642 109.3502 109.0457 109.5994 109.7123 111.2021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 26 26 2 2 2 3 3 3 6 6 6 12 12 27 27 7 7 27 27 11 11 10 10 1 1 39 39 4 4 9 9 4 4 8 8 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 5 5 8 8 5 5 9 9 4 4 19 19 4 4 15 15 8 8 28 28 9 9 29 29 12 12 30 30 10 10 31 31 11 11 32 32 6 6 15 15 12 12 33 33 13 13 34 34 14 14 35 35 18 18 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 6 6 6 6 6 6 26 26 26 26 26 26 26 26 26 7 7 7 7 12 12 12 12 10 10 11 11 18 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 25 25 25 25 18 39 18 39 18 39 41 42 43 41 42 43 41 42 43 8 9 8 9 15 19 15 19 8 16 9 17 15 24 15 24 10 13 10 13 11 14 11 14 5 16 5 16 20 28 20 28 5 17 5 17 21 29 21 29 22 31 22 31 23 32 23 32 18 30 18 30 25 33 25 33 22 34 22 34 23 35 23 35 6 24 6 24 20 36 20 36 21 37 21 37 25 38 25 38 24 40 24 40 16 36 16 36 17 37 17 37 19 40 19 40 -169.0353 51.6203 -34.519 -173.8633 79.2204 -60.124 63.2604 -177.6144 -55.8288 -67.7194 51.4058 173.1915 176.206 -64.6688 57.1169 90.0342 -90.0027 -90.284 89.6792 -0.1139 179.9511 -179.7901 0.2749 -0.0182 179.9897 0.0126 -179.9926 70.6224 -109.3571 -149.5696 30.4509 179.9532 -0.0284 -0.0097 -179.9912 -179.9583 0.0362 0.0046 179.999 0.0166 -179.9911 179.9984 -0.0093 179.9902 0.2817 0.0092 -179.6994 -0.0059 179.9993 179.9996 0.0048 -179.9931 -0.2712 0.0012 179.7231 179.9908 -0.003 -0.0017 -179.9955 179.9931 0.0069 -0.012 -179.9982 -179.9179 -0.8115 0.0177 179.1242 179.9246 -0.0583 -0.011 -179.994 0.0022 -179.9382 179.7234 -0.217 -0.0002 179.9397 -179.7342 0.2057 179.9983 -0.0222 0.8819 -179.1386 0.013 179.9771 -179.9931 -0.029 0.0132 -179.9822 179.9995 0.0042 179.9993 0.0757 0.0197 -179.9038 0.0088 179.9825 179.992 -0.0343 -0.0131 -179.9772 179.9273 -0.0368 -0.0068 179.9886 -179.9467 0.0487 -0.0131 -179.9868 179.9115 -0.0622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 258 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 43 43 43 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= 18915 NPrTT= 96737 LenC2= 16169 LenP2D= 49960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.58D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00255 0.00353 0.00476 0.00956 0.01442 0.01816 0.01977 0.01999 0.02036 0.02069 0.02082 0.02099 0.02103 0.02120 0.02124 0.02136 0.02147 0.02154 0.02157 0.02161 0.02180 0.02186 0.02191 0.02198 0.02204 0.02213 0.02218 0.02224 0.02245 0.02293 0.02311 0.02361 0.02543 0.02858 0.03794 0.05375 0.06569 0.06601 0.08732 0.09858 0.11721 0.14252 0.14953 0.15523 0.15607 0.15795 0.15904 0.15953 0.15993 0.15996 0.15999 0.16003 0.16009 0.16023 0.16058 0.16125 0.16244 0.16488 0.16844 0.21253 0.21477 0.21870 0.22003 0.22069 0.22349 0.22624 0.22976 0.23553 0.24030 0.24435 0.24614 0.24934 0.24984 0.25333 0.25834 0.25988 0.29039 0.34220 0.34538 0.34648 0.34981 0.34997 0.35128 0.35159 0.35176 0.35232 0.35273 0.35277 0.35295 0.35326 0.35416 0.35459 0.35638 0.39061 0.40730 0.41386 0.41844 0.42124 0.42186 0.42904 0.43251 0.44151 0.44484 0.44865 0.45126 0.45454 0.45658 0.45719 0.45985 0.46194 0.46502 0.46864 0.46912 0.46960 0.47149 0.47322 0.48959 0.50161 0.53359 0.54904 0.57077 0.93989 RFO step: Lambda=-1.48809310D-08. 1 2 0.00058901 0.00000053 0.00000051 0.00000007 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 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 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 3.08554 3.07556 3.82009 3.59117 2.67578 2.67641 1.93121 2.58979 2.59106 2.69102 1.96831 2.70969 2.70879 2.75745 2.71947 2.76196 2.71952 2.71988 2.72176 2.67508 2.69281 2.63294 2.07108 2.63144 2.06568 2.67936 2.06489 2.62909 2.06778 2.62797 2.06786 2.69266 2.66476 2.07228 2.71447 2.06992 2.71566 2.07000 2.07006 2.07025 2.66290 2.07140 2.06948 2.07674 2.07403 2.07401 2.12414 1.86764 1.88679 1.93275 1.88607 1.72408 2.23906 2.01393 2.00739 2.05367 1.99401 1.72507 1.94810 2.07092 2.13365 2.07668 2.06453 2.15039 2.06810 2.05559 2.16048 2.06602 2.15322 2.05402 2.07580 2.16041 2.04655 2.07567 2.13275 2.06744 2.08268 2.11029 2.09166 2.08031 2.11038 2.08547 2.08730 2.09675 2.10434 2.08209 2.11020 2.04101 2.13195 2.11105 2.03893 2.13305 2.06294 2.11953 2.10049 2.09829 2.08918 2.09570 2.10278 2.09359 2.08662 2.10555 2.09064 2.08697 2.09768 2.09907 2.08624 2.09546 2.09968 2.08786 2.07981 2.09619 2.10718 2.10796 2.08442 2.09077 1.84488 1.85711 1.85560 1.96599 1.96850 1.96047 -2.14691 -0.07663 0.20414 2.27442 2.17990 -2.03300 1.16077 -3.02842 -0.93539 -1.16905 0.92495 3.01798 3.10187 -1.08731 1.00572 2.26557 -0.94370 -0.63463 2.43928 -0.20532 2.96338 2.69564 -0.41885 -0.03878 3.12108 -0.02114 -3.12653 -1.28497 1.87967 3.05938 -0.05916 3.06250 -0.09867 -0.01366 3.10836 -3.11370 -0.02313 -0.04001 3.05056 0.05658 -3.10350 -3.06637 0.05673 3.11133 -0.07688 -0.04987 3.04510 0.06081 -3.11754 -3.03259 0.07224 3.13828 -0.01153 -0.05462 3.07876 3.10115 -0.03311 -0.02301 3.12592 3.06779 -0.05483 -0.03944 3.12113 -3.11025 0.02934 0.00400 -3.13959 3.10489 -0.04247 -0.01039 3.12544 0.00830 3.12876 -3.08697 0.03349 0.00269 3.13625 -3.13069 0.00287 -3.10192 0.01689 0.04165 -3.12272 -0.01916 -3.13911 3.11471 -0.00525 -0.01297 -3.13419 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0.00065 -0.00011 0.00002 0.00006 -0.00001 -0.00003 0.00000 -0.00006 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00038 -0.00010 -0.00019 0.00001 -0.00008 -0.00011 0.00000 0.00003 0.00001 -0.00025 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00010 -0.00003 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00010 0.00000 0.00000 -0.00007 -0.00003 0.00057 0.00044 0.00069 0.00056 0.00060 0.00047 0.00147 0.00153 0.00154 0.00158 0.00164 0.00165 0.00182 0.00187 0.00189 -0.00001 0.00001 0.00042 0.00044 -0.00010 -0.00017 -0.00055 -0.00061 0.00006 0.00009 -0.00003 0.00001 0.00010 0.00019 0.00022 0.00031 -0.00001 -0.00002 -0.00002 -0.00004 0.00003 0.00011 0.00005 0.00013 -0.00003 -0.00007 -0.00002 -0.00006 0.00004 0.00006 0.00003 0.00004 -0.00003 -0.00006 -0.00011 -0.00014 -0.00005 -0.00002 0.00003 0.00006 0.00001 -0.00001 0.00004 0.00003 0.00012 0.00006 0.00015 0.00010 -0.00016 -0.00006 -0.00010 0.00000 0.00003 0.00000 -0.00003 -0.00006 0.00001 0.00002 0.00000 0.00000 0.00008 0.00009 0.00005 0.00006 0.00023 0.00015 0.00013 0.00005 0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00004 0.00001 0.00002 -0.00016 -0.00014 -0.00007 -0.00006 0.00011 0.00003 0.00014 0.00006 -0.00003 -0.00002 -0.00003 -0.00003 -0.00008 -0.00008 -0.00009 -0.00009 -0.00006 0.00002 -0.00007 0.00000 3.08550 3.07566 3.82074 3.59106 2.67579 2.67647 1.93120 2.58977 2.59106 2.69097 1.96832 2.70967 2.70881 2.75747 2.71947 2.76196 2.71951 2.71988 2.72175 2.67503 2.69282 2.63294 2.07109 2.63145 2.06567 2.67940 2.06488 2.62908 2.06778 2.62797 2.06786 2.69266 2.66476 2.07227 2.71447 2.06992 2.71564 2.07000 2.07006 2.07025 2.66291 2.07140 2.06948 2.07674 2.07402 2.07402 2.12411 1.86801 1.88669 1.93256 1.88608 1.72400 2.23895 2.01392 2.00741 2.05367 1.99377 1.72511 1.94806 2.07092 2.13363 2.07669 2.06453 2.15041 2.06808 2.05558 2.16052 2.06600 2.15322 2.05403 2.07580 2.16042 2.04653 2.07568 2.13273 2.06746 2.08269 2.11030 2.09168 2.08028 2.11039 2.08549 2.08727 2.09676 2.10437 2.08205 2.11021 2.04100 2.13195 2.11105 2.03892 2.13305 2.06287 2.11963 2.10046 2.09829 2.08915 2.09574 2.10278 2.09359 2.08662 2.10556 2.09063 2.08697 2.09767 2.09907 2.08624 2.09545 2.09969 2.08787 2.07982 2.09620 2.10716 2.10795 2.08444 2.09075 1.84491 1.85720 1.85560 1.96598 1.96843 1.96044 -2.14634 -0.07619 0.20482 2.27498 2.18050 -2.03253 1.16224 -3.02689 -0.93385 -1.16747 0.92659 3.01963 3.10369 -1.08544 1.00761 2.26556 -0.94370 -0.63420 2.43973 -0.20542 2.96322 2.69509 -0.41945 -0.03872 3.12118 -0.02116 -3.12653 -1.28486 1.87986 3.05961 -0.05886 3.06249 -0.09869 -0.01368 3.10832 -3.11367 -0.02302 -0.03996 3.05069 0.05655 -3.10356 -3.06639 0.05668 3.11137 -0.07682 -0.04985 3.04514 0.06079 -3.11760 -3.03269 0.07210 3.13822 -0.01155 -0.05460 3.07882 3.10115 -0.03312 -0.02297 3.12595 3.06790 -0.05477 -0.03929 3.12123 -3.11041 0.02928 0.00390 -3.13959 3.10492 -0.04246 -0.01042 3.12538 0.00831 3.12878 -3.08698 0.03349 0.00277 3.13634 -3.13064 0.00293 -3.10168 0.01704 0.04179 -3.12267 -0.01916 -3.13912 3.11472 -0.00523 -0.01301 -3.13423 3.10862 -0.01259 3.08664 -0.05363 -0.03133 3.11159 -0.00417 -3.13644 -3.13995 0.01096 0.02715 -3.13592 -3.09340 0.02671 0.03221 -3.12963 -3.10138 0.01997 0.02490 -3.12604 -3.11803 0.01422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000006 0.003513 0.000589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.925101e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 24 24 25 26 26 26 2 3 6 26 7 12 27 10 11 18 39 8 9 10 13 11 14 16 17 15 19 20 28 21 29 18 30 22 31 23 32 24 25 33 22 34 23 35 36 37 25 38 40 41 42 43 1.6328 1.6275 2.0215 1.9004 1.416 1.4163 1.022 1.3705 1.3711 1.424 1.0416 1.4339 1.4334 1.4592 1.4391 1.4616 1.4391 1.4393 1.4403 1.4156 1.425 1.3933 1.096 1.3925 1.0931 1.4179 1.0927 1.3913 1.0942 1.3907 1.0943 1.4249 1.4101 1.0966 1.4364 1.0954 1.4371 1.0954 1.0954 1.0955 1.4091 1.0961 1.0951 1.099 1.0975 1.0975 -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 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 2 2 2 3 3 6 7 7 12 10 1 1 18 4 4 8 7 7 10 7 7 11 5 5 8 5 5 9 4 4 15 8 8 20 9 9 21 12 12 18 10 10 22 11 11 23 6 6 15 12 12 25 13 13 22 14 14 23 16 16 20 17 17 21 18 18 25 19 19 24 1 1 1 41 41 42 1 1 1 1 1 1 4 4 4 5 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 3 6 26 6 26 26 12 27 27 11 18 39 39 8 9 9 10 13 13 11 14 14 8 16 16 9 17 17 15 19 19 20 28 28 21 29 29 18 30 30 22 31 31 23 32 32 15 24 24 25 33 33 22 34 34 23 35 35 20 36 36 21 37 37 25 38 38 24 40 40 41 42 43 42 43 43 121.7041 107.0077 108.1054 110.7385 108.0637 98.7826 128.2887 115.3896 115.0148 117.6665 114.2485 98.8391 111.6182 118.6548 122.2489 118.9849 118.2891 123.2085 118.4932 117.7769 123.7866 118.3742 123.3707 117.6867 118.9345 123.7824 117.2586 118.9274 122.1974 118.4557 119.3289 120.9105 119.8435 119.1929 120.916 119.4888 119.5936 120.1349 120.57 119.295 120.9055 116.9413 122.1518 120.954 116.8219 122.2147 118.1976 121.4402 120.3489 120.2232 119.7011 120.0748 120.4806 119.9538 119.5546 120.6394 119.7847 119.5743 120.1881 120.2678 119.5326 120.061 120.3031 119.6257 119.1643 120.1031 120.7325 120.7772 119.4286 119.7921 105.7039 106.4044 106.3183 112.6428 112.7868 112.3266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 26 26 2 2 2 3 3 3 6 6 6 12 12 27 27 7 7 27 27 11 11 10 10 1 1 39 39 4 4 9 9 4 4 8 8 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 5 5 8 8 5 5 9 9 4 4 19 19 4 4 15 15 8 8 28 28 9 9 29 29 12 12 30 30 10 10 31 31 11 11 32 32 6 6 15 15 12 12 33 33 13 13 34 34 14 14 35 35 18 18 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 6 6 6 6 6 6 26 26 26 26 26 26 26 26 26 7 7 7 7 12 12 12 12 10 10 11 11 18 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 25 25 25 18 39 18 39 18 39 41 42 43 41 42 43 41 42 43 8 9 8 9 15 19 15 19 8 16 9 17 15 24 15 24 10 13 10 13 11 14 11 14 5 16 5 16 20 28 20 28 5 17 5 17 21 29 21 29 22 31 22 31 23 32 23 32 18 30 18 30 25 33 25 33 22 34 22 34 23 35 23 35 6 24 6 24 20 36 20 36 21 37 21 37 25 38 25 38 24 40 24 40 16 36 16 36 17 37 17 37 19 40 19 -123.009 -4.3907 11.6963 130.3146 124.8992 -116.4825 66.5072 -173.5156 -53.5937 -66.9814 52.9958 172.9178 177.7243 -62.2985 57.6234 129.8078 -54.0703 -36.3614 139.7605 -11.764 169.7893 154.4486 -23.9981 -2.2219 178.825 -1.211 -179.1373 -73.6232 107.6972 175.2897 -3.3899 175.4681 -5.6535 -0.7826 178.0958 -178.402 -1.3252 -2.2924 174.7843 3.2421 -177.8172 -175.6902 3.2505 178.2661 -4.4048 -2.8576 174.4714 3.4843 -178.6219 -173.7546 4.1392 179.8099 -0.6604 -3.1296 176.4 177.6826 -1.8969 -1.3184 179.1021 175.7713 -3.1415 -2.2595 178.8278 -178.2042 1.6811 0.2293 -179.8853 177.8969 -2.4331 -0.5953 179.0746 0.4757 179.265 -176.8705 1.9188 0.1541 179.6938 -179.3751 0.1646 -177.7267 0.9678 2.3865 -178.919 -1.0977 -179.8578 178.4595 -0.3006 -0.7432 -179.5758 178.1099 -0.7226 176.8604 -3.0646 -1.7911 178.2839 -0.2449 -179.7069 -179.9136 0.6244 1.5571 -179.6737 -177.237 1.5322 1.8499 -179.3096 -177.6907 1.1498 1.4299 -179.11 -178.6455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4.945386 2.404729 8.406748 3.794376 2.496590 4.259214 1.439297 3.654311 6.145382 2.842949 5.688844 6.456797 0.000000 7.389836 8.919652 7.302191 4.992526 2.400712 6.734530 3.792345 4.250406 2.499415 3.651555 1.440295 5.631983 5.683984 2.843610 5.404635 4.804570 0.000000 2.911849 3.980358 3.203342 3.766180 6.748565 1.424028 4.472616 5.566407 4.672287 6.610126 5.882474 2.455500 6.005891 4.277842 1.417854 7.822658 6.529447 0.000000 5.428156 6.527246 5.001840 2.441249 6.659460 4.248465 3.792346 4.832140 4.514454 6.186987 5.949508 1.424975 4.945119 4.317832 2.451645 7.318958 6.911587 2.825441 0.000000 7.912094 9.395091 6.578175 4.294553 4.221145 8.117256 3.792068 2.464186 4.933196 2.852916 5.044768 5.419841 1.393294 6.270407 6.023238 2.451273 6.440430 7.287851 6.284671 0.000000 6.705191 8.098175 6.933451 4.380659 4.218484 5.444467 3.795444 4.930827 2.463590 5.045680 2.851391 4.545423 6.268174 1.392499 4.296318 6.439752 2.449744 5.147021 5.561844 7.389862 0.000000 8.546966 10.076128 7.306556 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6.221743 8.484216 6.515946 5.311052 6.443272 0.000000 6.467225 7.887219 5.608798 1.021950 4.806088 5.738359 2.071286 2.650492 3.300015 4.054036 4.491941 2.067447 2.665690 3.861246 3.326924 5.034079 5.752156 4.496100 2.587487 3.989613 5.241850 5.011707 6.059785 4.759108 3.975737 7.169565 0.000000 6.645204 8.075938 5.377294 2.592266 4.674911 6.564817 2.782193 2.200415 4.201442 3.487225 4.927311 3.532487 1.095970 5.246347 4.357100 3.937355 6.353985 5.530711 4.206763 2.152213 6.562483 3.445290 7.042662 5.976669 5.405024 7.275269 2.141856 0.000000 5.902654 7.286073 5.921069 2.681641 4.675410 4.456122 2.784701 4.201940 2.194230 4.931698 3.484225 2.601300 5.240485 1.093109 2.749859 6.354951 3.936400 3.666004 3.444179 6.557618 2.153452 7.038398 3.447209 4.325444 4.211814 6.051558 3.509811 5.203962 0.000000 3.343519 4.900838 3.164948 2.738309 4.634978 2.643104 2.775294 3.777157 2.832381 4.592845 3.850904 2.184321 4.523561 2.903814 1.092695 5.837061 4.611246 2.172658 3.448379 5.746626 3.858707 6.323553 4.615753 3.450409 3.920843 3.622864 3.692393 4.408225 2.824149 0.000000 8.953205 10.535700 7.996080 5.894623 2.583075 9.126311 4.647748 3.471091 4.853675 2.167025 3.949930 7.075431 3.936672 6.238427 7.290764 1.094220 4.846512 8.646719 8.296286 3.459365 6.794703 2.180176 6.199238 9.668693 9.500531 8.439801 6.045768 5.030902 7.020962 6.578292 0.000000 8.109683 9.626162 7.995718 5.931030 2.574165 7.623666 4.642785 4.840190 3.473153 3.941161 2.166603 6.637638 6.230094 3.937292 6.381971 4.841711 1.094266 7.505171 7.945644 6.792226 3.458717 6.196190 2.180327 8.693484 8.867054 7.090787 6.641104 7.016108 5.030060 5.520593 4.635658 0.000000 6.477362 7.572812 5.926321 2.659705 6.941420 5.344772 4.062431 4.971696 4.908195 6.364305 6.322721 2.186683 4.930479 4.797808 3.444692 7.413599 7.348853 3.921983 1.096603 6.213092 6.072158 7.353679 7.250757 3.442449 2.177352 7.614133 2.401026 4.130657 3.935896 4.356467 8.418670 8.367650 0.000000 8.375711 9.771406 6.931861 4.950086 5.315092 8.685225 4.683245 3.456589 5.917933 3.947756 6.120102 5.974182 2.159882 7.205041 6.639568 3.435943 7.524958 7.813080 6.667768 1.095355 8.380589 2.194387 8.525041 8.344542 7.827756 8.784684 4.495508 2.474985 7.392865 6.471917 4.360613 7.885780 6.514349 0.000000 7.001621 8.261418 7.427372 5.043551 5.312266 5.520424 4.686936 5.916011 3.454957 6.120703 3.946398 4.984679 7.202384 2.157397 4.689002 7.523137 3.435067 5.291658 5.807449 8.379261 1.095399 8.521219 2.195203 6.096065 6.304520 6.572459 5.889290 7.398156 2.476458 4.411105 7.886935 4.361133 6.335445 9.340869 0.000000 9.419905 10.911073 8.124985 6.220521 4.564514 9.803283 5.389366 3.956471 6.183272 3.457388 5.776694 7.399445 3.440676 7.612112 7.845210 2.161454 6.965101 9.143214 8.382967 2.194206 8.496574 1.095428 8.215687 9.947737 9.598609 9.325218 6.024108 4.337071 8.130004 7.362184 2.525782 6.974378 8.337160 2.516810 9.563028 0.000000 8.005469 9.353946 8.328247 6.297044 4.559935 7.019335 5.391928 6.178235 3.959607 5.774563 3.458608 6.602687 7.610697 3.442524 6.205785 6.963335 2.161382 7.019377 7.714268 8.498861 2.195869 8.215044 1.095530 8.091214 8.379891 7.038659 7.134996 8.134931 4.340086 5.532820 6.975360 2.526890 8.226408 9.567359 2.519329 9.123428 0.000000 4.067198 4.355242 4.529180 5.359366 8.854427 2.731108 6.364047 7.457464 6.664370 8.632122 7.965614 3.944546 7.682889 6.100766 3.457990 9.809967 8.583430 2.190564 3.446551 8.959677 6.907527 9.959104 8.125405 1.096136 2.183095 5.582918 5.834059 6.992561 5.264142 4.352353 10.696481 9.595159 4.350242 9.319550 6.809199 10.960166 8.850211 0.000000 2.412149 2.713617 3.606772 5.776757 8.217535 1.041582 6.315603 7.364780 6.280168 8.244959 7.300806 4.501872 7.852360 5.731144 3.324160 9.434758 7.680866 2.050771 4.746833 9.059440 6.238926 9.800639 7.208956 2.563773 3.962231 3.524166 6.540292 7.426989 5.228505 3.663852 10.164464 8.574828 5.825843 9.576386 6.174989 10.789784 7.798436 2.366658 0.000000 5.936901 6.549397 5.808418 4.608547 8.772549 4.650845 5.938183 6.973034 6.540224 8.331923 7.983781 3.446665 6.971885 6.092829 3.923349 9.445161 8.815744 3.438914 2.169167 8.252879 7.152214 9.415904 8.464301 2.172204 1.095124 7.413700 4.677428 6.115980 5.094219 5.015960 10.432280 9.876638 2.497775 8.493129 7.134926 10.400324 9.315321 2.513472 4.674994 0.000000 2.439189 3.088214 3.088125 7.014524 7.272768 3.951792 6.755569 7.136407 6.639618 7.398738 6.877901 6.420910 7.646394 6.816331 5.118493 8.174720 7.178944 4.969933 7.399741 8.367380 7.133936 8.629518 7.295344 6.182781 7.290766 1.098964 7.841829 7.674317 7.014375 4.465375 8.595701 7.610012 8.412832 8.933995 7.553566 9.378768 7.802875 6.421743 4.422515 8.243271 0.000000 2.448271 3.761676 2.985418 5.532049 5.763295 3.080485 5.178250 5.737402 4.895024 6.011022 5.189988 5.030010 6.474161 5.005501 3.728761 6.989311 5.475178 3.883534 6.155304 7.353622 5.317053 7.599654 5.530784 5.264985 6.243636 1.097531 6.445880 6.567944 5.267407 2.902077 7.441771 6.022745 7.145665 8.064297 5.783579 8.469244 6.109620 5.734217 3.868554 7.282073 1.827838 0.000000 2.447035 2.992510 3.755098 6.895903 7.470342 3.030565 6.740277 7.453432 6.370607 7.790977 6.755425 6.116940 8.167699 6.157948 4.707386 8.806852 6.831499 4.311004 7.003884 9.102719 6.272651 9.410369 6.598728 5.505431 6.739402 1.097519 7.819992 8.144910 6.258064 4.161892 9.245226 7.386918 8.073957 9.766725 6.455731 10.279882 6.985681 5.640368 3.359991 7.667634 1.829357 1.823271 0.000000 0.2467246 0.1204865 0.1148265 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= 297 297 297 297 297 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18915 NPrTT= 96737 LenC2= 16037 LenP2D= 49389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.70D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 295 295 295 295 295 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1482.66643496904 -1482.89613593560 -0.229700966558 -1483.09005119894 -0.193915263341 -1482.09728510321 0.992766095732 -1483.26637037738 -1.169085274177 -1483.33584320801 -0.069472830626 -1483.34773893048 -0.011895722466 -1483.35099542357 -0.003256493094 -1483.35143075114 -0.000435327566 -1483.35147597105 -0.000045219916 -1483.35148061162 -0.000004640566 -1483.35150093815 -0.000020326528 -1483.35151215393 -0.000011215780 -1483.35150849801 0.000003655916 -1483.35151274914 -0.000004251128 -1483.35151287646 -0.000000127320 -1483.35151287869 -0.000000002233 -1483.35151287886 -0.000000000165 -1483.35151287887 -0.000000000017 -1483.35151287886 0.000000000019 -1483.35151288 20 1.479794531931e+03 -8.265522766415e+03 2.906346513270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 402653184 MDV= 402465459 LenX= 402465459 LenY= 402373814 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. -1.08293363e+00 9.70994306e-01 2.24783254e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.071684456 0.062557661 0.068016147 -0.043253355 0.002166035 -0.171133466 0.137333520 -0.093942009 0.060153322 0.000051541 0.007746958 0.023242289 0.023815800 -0.012158054 -0.020782506 0.011145259 0.044086755 0.014736978 -0.021989969 0.004819298 -0.000324898 -0.021827861 0.007921361 0.018617644 -0.020692941 0.013670177 0.017050240 0.006189084 -0.016557667 -0.002912086 0.012004831 0.007302410 -0.010831159 0.019672662 -0.010008795 -0.010566265 -0.001268678 0.029268647 -0.001424560 -0.013193328 -0.021579980 0.015200062 0.005012687 -0.005794682 -0.015488551 0.025781952 0.025196597 -0.026011901 0.009366860 -0.043300534 -0.003748267 0.003896271 0.000231441 -0.008909300 -0.001074654 0.005609997 0.017308800 -0.021863563 0.008723205 0.019240771 -0.020625857 0.013808855 0.017936253 0.021774365 -0.018555546 -0.017925676 0.024996218 -0.005158340 -0.022243652 -0.019108338 0.005804271 0.005064060 0.000768763 0.003012932 0.003444863 -0.035222313 -0.015610999 0.023145893 -0.000385134 0.002613277 0.007482679 -0.005453896 -0.003574000 0.004290035 -0.002898738 0.007045362 0.000416312 0.002308775 -0.001411044 -0.002826341 0.001777650 -0.005565604 -0.001054910 0.003684913 0.002667290 -0.003739477 0.003989181 0.000760616 0.005538982 -0.001618700 0.006437573 0.000701516 -0.004064701 -0.003471180 0.003722440 0.004079110 0.002748868 -0.004102258 0.001952791 -0.005958050 -0.001341475 -0.006945099 0.000941357 -0.002033133 0.001754871 -0.004323433 -0.006110985 -0.002970589 0.002430537 0.004705621 -0.002128537 -0.005325261 -0.000894302 0.000890018 0.001735310 0.005388981 -0.003976414 0.002988387 -0.000998721 0.171133466 0.027486218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1483.44934146105 -1483.44935381683 -0.000012355777 -1483.44935277209 0.000001044737 -1483.44935396699 -0.000001194900 -1483.44935398318 -0.000000016191 -1483.44935402139 -0.000000038215 -1483.44935402546 -0.000000004068 -1483.44935402582 -0.000000000356 -1483.44935402579 0.000000000026 -1483.44935402587 -0.000000000074 -1483.44935403 10 1.477033015437e+03 -8.133149433041e+03 2.842088798824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 402653184 MDV= 402465459 LenX= 402465459 LenY= 402373814 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.291403 -18.774563 -18.771905 -14.045431 -14.042731 -13.993795 -9.972391 -9.970740 -9.961883 -9.954568 -9.947371 -9.947350 -9.931346 -9.930657 -9.925246 -9.923330 -9.920339 -9.920153 -9.918535 -9.918376 -9.916969 -9.916459 -9.916209 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0.958381 0.964362 0.971943 0.974433 0.987279 0.989213 1.006186 1.011815 1.016126 1.032553 1.065139 1.072780 1.081311 1.094043 1.114902 1.127515 1.138812 1.144852 1.153926 1.166691 1.200793 1.214007 1.229203 1.244065 1.251961 1.292680 1.325809 1.349936 1.372186 1.407835 1.468134 1.486695 1.504427 1.513602 1.534243 1.567802 5.057619 5.063794 5.092608 7.267155 22.254894 22.317508 22.443686 22.501792 22.503763 22.540980 22.547613 22.561111 22.568295 22.595952 22.628477 22.632626 22.672727 22.677837 22.683997 22.702720 22.751654 22.762958 22.769094 22.793207 31.496107 31.545385 31.580014 41.398447 41.422096 191.489023 121.098046 29.119108 29.119477 22.045230 22.047244 22.045239 15.954835 15.956677 15.956177 15.954031 15.953045 15.953841 15.952445 15.952778 15.955723 15.954774 15.954758 15.954319 15.952988 15.955739 15.955715 15.955516 15.955439 15.954072 15.954010 15.953976 18.405600 17.467564 17.473988 17.476576 2.596752 1.814504 2.860604 1.823320 1.875320 1.518332 1.621051 1.616937 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1.418256 1.580387 1.434669 1.685411 1.658709 1.675151 1.614350 1.501897 1.732026 1.859268 1.632712 1.931358 1.719644 1.927468 1.568747 1.948783 1.840971 1.794920 1.775313 1.843466 1.693847 1.776260 1.929812 1.836084 1.712346 2.240947 2.022528 2.075371 1.981506 2.139211 2.095397 2.024605 1.766863 2.231303 1.881421 2.029163 2.213741 2.016383 2.102371 1.987664 2.068858 2.407052 2.379786 2.360559 2.331760 2.021059 2.370745 1.889794 2.515733 2.107380 2.208402 2.717784 2.876727 2.292003 2.499782 2.337473 2.660940 2.367670 2.347924 2.395910 2.574108 2.431030 2.493414 2.447321 2.487477 2.728226 2.478881 2.534702 2.526519 2.361879 2.481392 2.372025 2.553508 2.392259 2.403655 2.350025 2.648054 2.399423 2.659481 2.848131 2.886783 2.763062 2.851133 2.846572 2.701444 2.844818 2.911933 2.941549 2.696450 2.879948 2.767180 2.910423 2.908209 2.842859 2.771458 2.793113 2.760330 2.759112 2.782084 2.829771 2.841201 2.843748 2.779624 2.743744 2.639206 2.802402 2.852431 2.828397 2.728363 2.649794 3.062261 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74110 1.22728 0.97850 1.00511 1.16209 0.56807 1.79587 1.79632 1.79766 0.20837 0.20936 0.21061 0.69465 0.68954 0.68925 0.27288 0.40930 0.57288 1.13289 0.85891 0.98040 1.01818 0.83523 1.24288 1.17369 0.29869 0.51552 0.48854 1.13289 0.85888 0.98269 1.02018 1.06121 1.02100 1.16797 0.41208 0.38455 0.47783 1.15903 0.83120 0.80716 0.77792 0.95586 1.03308 1.14650 0.13511 0.25798 0.41283 1.15977 0.83022 0.88526 0.78471 0.99318 0.98842 0.93690 0.22095 0.00695 0.22969 1.15986 0.83029 0.86807 0.92371 0.98878 1.07060 0.83248 0.20754 0.43505 0.24338 1.17435 0.81381 0.75739 0.36088 0.83560 0.91167 0.82304 0.08344 -0.05556 0.05915 1.17430 0.81376 0.74837 0.48349 0.87297 0.91765 0.83075 -0.00836 -0.14068 0.07022 1.17431 0.81378 0.74944 0.44853 0.85904 0.90758 0.85394 0.05740 -0.11495 0.01997 1.17438 0.81378 0.76621 0.40310 0.86892 0.87319 0.83687 0.08517 0.14372 0.12855 1.17439 0.81378 0.76526 0.41199 0.83269 0.93024 0.81371 0.18747 -0.03815 0.22246 1.17440 0.81405 0.76580 0.32116 0.81650 0.87145 0.88111 -0.09349 0.06343 -0.08300 1.17436 0.81402 0.74937 0.55319 0.88237 0.90802 0.82810 0.18228 0.07997 0.20826 1.17436 0.81396 0.75260 0.54566 0.84871 0.92949 0.84040 0.19241 0.05283 0.18262 1.17430 0.81396 0.75077 0.52795 0.90687 0.86709 0.86227 0.08694 0.20730 0.21632 1.17440 0.81399 0.75659 0.54555 0.86232 0.93387 0.81090 0.19541 0.01746 0.19731 1.17440 0.81399 0.75593 0.54895 0.85595 0.91070 0.84100 0.16042 0.10201 0.14728 1.17441 0.81402 0.76561 0.34577 0.91134 0.82687 0.82923 -0.12992 0.00518 0.06702 1.17433 0.81411 0.74636 0.56550 0.92188 0.85107 0.85358 0.14820 0.21432 0.18224 1.17441 0.81411 0.75434 0.54467 0.85286 0.93766 0.81225 0.07299 0.15601 0.14152 1.17441 0.81410 0.75354 0.54798 0.83794 0.92390 0.84230 0.16756 0.02443 0.17852 1.17442 0.81413 0.75571 0.54812 0.86259 0.92184 0.81807 0.13976 -0.00123 0.19961 1.17442 0.81412 0.75518 0.55177 0.83232 0.94172 0.82870 0.09973 0.13807 0.10362 1.17436 0.81409 0.74891 0.55928 0.93169 0.82521 0.86222 0.17179 0.16449 0.15744 1.17441 0.81413 0.75745 0.51567 0.91551 0.83222 0.85793 -0.02480 0.16863 0.15838 1.17432 0.81424 0.73890 0.78624 0.94200 0.81358 0.93017 0.19611 0.12996 0.20320 0.49593 0.19662 0.51636 0.25835 0.51555 0.21800 0.51215 0.21591 0.51210 0.22152 0.51219 0.22152 0.51449 0.24884 0.51556 0.25382 0.51568 0.25284 0.51518 0.25109 0.51535 0.25162 0.51319 0.25163 0.49384 0.21086 0.51508 0.25417 0.50105 0.21422 0.50112 0.21984 0.50103 0.22110 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 S 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 H H H H H H H H H H H H H H H H H 0.971152 -0.544928 -0.519279 -0.516684 -0.036057 -0.559770 0.236215 0.237524 0.230951 -0.093891 -0.113837 0.468592 -0.379932 -0.333034 -0.413767 -0.307801 -0.310620 0.390474 -0.471583 -0.260825 -0.264673 -0.233011 -0.239647 -0.409480 -0.169554 -0.728714 0.307448 0.225291 0.266442 0.271946 0.266378 0.266281 0.236661 0.230621 0.231482 0.233728 0.233035 0.235179 0.295303 0.230753 0.284726 0.279035 0.277869 0.00000 3.37047422e-01 -2.40505022e-01 1.26052034e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8567 -0.6113 3.2039 3.3723 -175.4330 -141.4653 -152.8856 17.1538 -17.6937 12.2716 -18.8383 15.1293 3.7090 17.1538 -17.6937 12.2716 291.5842 -48.8688 -3.1731 88.2819 -22.7658 67.2958 69.0948 -14.6329 18.7573 -58.5988 -9452.8556 -2801.1532 -2570.3733 257.3585 -851.7070 74.9179 46.4883 -94.1012 210.7324 -1897.9308 -1935.7212 -865.7335 131.3775 -82.5053 100.0044 0 -1483.449354 5.031E-9 1.179E-5 -14.0058501,11.2482684,2.7575817,12.7534591,-13.1548591,9.1236636 C01 [X(C20H17N3O2S1)] 0.3370474 -0.240505 1.2605203 @ -0.000065304 -0.000005468 -0.000043939 0.000062917 -0.000014522 0.000012058 0.000005028 0.000006461 -0.000004168 0.000023406 0.000002710 0.000014791 0.000004789 0.000008617 -0.000000892 0.000008731 -0.000009563 0.000048091 0.000001277 0.000008402 -0.000010385 -0.000010471 0.000000801 0.000006111 -0.000000736 0.000001156 0.000007474 0.000002636 -0.000011142 0.000002861 -0.000006465 0.000001120 0.000002015 -0.000026443 -0.000005891 -0.000010972 0.000002678 0.000001837 -0.000007560 0.000003562 0.000000438 0.000000575 0.000014804 0.000007080 -0.000005016 0.000000283 0.000009568 -0.000004614 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-0.000000625 346.29789999999974 AuxInfo=1/0/N:26,20,21,22,23,25,19,24,13,14,16,17,15,12,18,8,9,10,11,7,4,5,6,2,3,1/E:(2,3)(4,5)(9,10)(11,12)(16,17)(18,19)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:43SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s7;s5s8;s5s9;s4;s8;s9;s12;s10;s11;s6s15;s12;s13;s14;s16s20;s17s21;s18;s19s24;s1;s4;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s6;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000149242 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H17N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.29789999999974 0 1 AuxInfo=1/0/N:26,20,21,22,23,25,19,24,13,14,16,17,15,12,18,8,9,10,11,7,4,5,6,2,3,1/E:(2,3)(4,5)(9,10)(11,12)(16,17)(18,19)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:43SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s7;s5s8;s5s9;s4;s8;s9;s12;s10;s11;s6s15;s12;s13;s14;s16s20;s17s21;s18;s19s24;s1;s4;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s6;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32547.inp" -scrdir="/scratch/" chk=000149242-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 000149242 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 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000038 0.090527 0.026379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.245585e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2330.5783356426 302 704 302 95 95 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 43 43 43 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 0 346.29789999999974 AuxInfo=1/0/N:26,20,21,22,23,25,19,24,13,14,16,17,15,12,18,8,9,10,11,7,4,5,6,2,3,1/E:(2,3)(4,5)(9,10)(11,12)(16,17)(18,19)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:43SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s7;s5s8;s5s9;s4;s8;s9;s12;s10;s11;s6s15;s12;s13;s14;s16s20;s17s21;s18;s19s24;s1;s4;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s6;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632795 0.000000 1.627516 2.847443 0.000000 5.719166 7.192586 5.012670 0.000000 7.425026 9.048289 6.817161 4.310139 0.000000 2.021506 2.946765 3.010866 4.917659 7.184873 0.000000 5.949491 7.537431 5.254423 1.415961 2.895771 5.345019 0.000000 6.598567 8.198192 5.635649 2.451176 2.491444 6.370722 1.433904 0.000000 6.101422 7.687958 5.743628 2.495144 2.498953 5.304856 1.433431 2.470387 0.000000 7.319417 8.942340 6.442312 3.773972 1.370459 7.213983 2.483641 1.459179 2.820272 0.000000 6.841514 8.445123 6.478427 3.799981 1.371129 6.297870 2.478630 2.810133 1.461565 2.345881 0.000000 4.767213 6.114105 4.281118 1.416298 5.339903 3.740637 2.548737 3.673860 3.236932 4.944650 4.632687 0.000000 6.940250 8.454682 5.717091 2.903832 3.768778 6.915758 2.527320 1.439081 3.814034 2.490715 4.244562 4.042137 0.000000 6.080641 7.552351 6.062806 2.989404 3.771823 4.864610 2.533786 3.816849 1.439108 4.251746 2.491253 3.239978 5.056729 0.000000 3.494409 4.894500 3.308810 2.479185 5.403361 2.438491 3.058325 4.169397 3.353389 5.219657 4.596469 1.415589 4.713945 3.216609 0.000000 8.274690 9.862363 7.236203 4.945385 2.404729 8.406747 3.794375 2.496589 4.259214 1.439296 3.654311 6.145382 2.842948 5.688843 6.456796 0.000000 7.389836 8.919652 7.302190 4.992526 2.400712 6.734529 3.792345 4.250406 2.499415 3.651555 1.440295 5.631982 5.683984 2.843609 5.404634 4.804571 0.000000 2.911849 3.980358 3.203342 3.766179 6.748564 1.424028 4.472616 5.566407 4.672286 6.610126 5.882474 2.455500 6.005892 4.277842 1.417854 7.822657 6.529447 0.000000 5.428156 6.527246 5.001841 2.441249 6.659460 4.248465 3.792346 4.832140 4.514454 6.186988 5.949509 1.424974 4.945120 4.317832 2.451646 7.318957 6.911586 2.825441 0.000000 7.912094 9.395091 6.578176 4.294553 4.221145 8.117256 3.792068 2.464186 4.933195 2.852916 5.044768 5.419841 1.393294 6.270407 6.023238 2.451272 6.440430 7.287851 6.284671 0.000000 6.705191 8.098175 6.933450 4.380659 4.218484 5.444466 3.795444 4.930826 2.463590 5.045680 2.851391 4.545422 6.268174 1.392499 4.296317 6.439752 2.449744 5.147020 5.561843 7.389862 0.000000 8.546967 10.076128 7.306556 5.152393 3.685135 8.807684 4.294055 2.861196 5.115372 2.462548 4.807521 6.343106 2.456625 6.539263 6.796458 1.391252 6.069654 8.118395 7.363823 1.436437 7.465031 0.000000 7.326435 8.758539 7.502009 5.225011 3.681780 6.360555 4.296464 5.110895 2.864263 4.806912 2.463499 5.601530 6.537637 2.458429 5.285106 6.069410 1.390659 6.220301 6.757004 7.467218 1.437066 7.266186 0.000000 3.901584 4.589324 4.110012 4.263634 7.838061 2.484945 5.285579 6.389591 5.643011 7.584310 6.975014 2.848561 6.641473 5.159430 2.466210 8.771413 7.672000 1.424893 2.451071 7.943842 6.082647 8.931889 7.294262 0.000000 5.067649 5.869663 4.925151 3.736510 7.782972 3.758094 4.996926 6.070662 5.559441 7.389362 6.984596 2.458042 6.180404 5.154896 2.828253 8.538847 7.817305 2.443964 1.410132 7.496064 6.240763 8.589320 7.507755 1.409146 0.000000 1.900365 2.864604 2.859760 6.289801 6.844462 2.978420 6.100189 6.672434 5.899708 7.028981 6.274007 5.608470 7.288150 5.916152 4.246016 7.964701 6.544253 4.048832 6.574872 8.158635 6.221743 8.484217 6.515946 5.311052 6.443271 0.000000 6.467224 7.887218 5.608798 1.021949 4.806087 5.738358 2.071286 2.650492 3.300014 4.054036 4.491941 2.067448 2.665690 3.861246 3.326924 5.034078 5.752155 4.496099 2.587487 3.989613 5.241849 5.011707 6.059785 4.759107 3.975737 7.169564 0.000000 6.645204 8.075938 5.377294 2.592266 4.674912 6.564816 2.782193 2.200416 4.201442 3.487226 4.927312 3.532487 1.095971 5.246347 4.357100 3.937355 6.353985 5.530711 4.206762 2.152214 6.562483 3.445290 7.042662 5.976669 5.405024 7.275269 2.141856 0.000000 5.902654 7.286073 5.921069 2.681641 4.675410 4.456122 2.784702 4.201940 2.194231 4.931699 3.484225 2.601299 5.240486 1.093110 2.749859 6.354951 3.936400 3.666004 3.444178 6.557618 2.153452 7.038398 3.447209 4.325443 4.211814 6.051558 3.509810 5.203962 0.000000 3.343519 4.900838 3.164948 2.738309 4.634978 2.643105 2.775293 3.777157 2.832381 4.592845 3.850904 2.184321 4.523561 2.903814 1.092695 5.837060 4.611245 2.172658 3.448379 5.746626 3.858706 6.323553 4.615753 3.450409 3.920843 3.622864 3.692393 4.408225 2.824149 0.000000 8.953205 10.535699 7.996080 5.894623 2.583075 9.126310 4.647747 3.471090 4.853674 2.167025 3.949929 7.075431 3.936672 6.238426 7.290764 1.094220 4.846512 8.646719 8.296285 3.459364 6.794702 2.180176 6.199237 9.668692 9.500531 8.439801 6.045767 5.030903 7.020962 6.578292 0.000000 8.109683 9.626162 7.995717 5.931030 2.574165 7.623665 4.642784 4.840190 3.473153 3.941161 2.166602 6.637638 6.230094 3.937291 6.381970 4.841711 1.094266 7.505171 7.945643 6.792226 3.458717 6.196190 2.180326 8.693483 8.867053 7.090787 6.641104 7.016108 5.030059 5.520593 4.635658 0.000000 6.477362 7.572812 5.926321 2.659705 6.941419 5.344772 4.062431 4.971696 4.908194 6.364305 6.322721 2.186683 4.930479 4.797808 3.444692 7.413598 7.348852 3.921983 1.096603 6.213092 6.072158 7.353679 7.250757 3.442448 2.177352 7.614132 2.401026 4.130656 3.935896 4.356467 8.418669 8.367649 0.000000 8.375711 9.771406 6.931861 4.950086 5.315093 8.685225 4.683245 3.456590 5.917933 3.947757 6.120102 5.974183 2.159882 7.205041 6.639568 3.435943 7.524959 7.813080 6.667768 1.095356 8.380589 2.194387 8.525041 8.344542 7.827756 8.784684 4.495508 2.474986 7.392865 6.471917 4.360614 7.885780 6.514349 0.000000 7.001621 8.261418 7.427372 5.043552 5.312267 5.520424 4.686937 5.916011 3.454957 6.120704 3.946398 4.984679 7.202384 2.157397 4.689002 7.523137 3.435067 5.291658 5.807449 8.379261 1.095399 8.521219 2.195203 6.096064 6.304519 6.572458 5.889290 7.398156 2.476458 4.411105 7.886935 4.361133 6.335445 9.340869 0.000000 9.419905 10.911073 8.124985 6.220521 4.564514 9.803283 5.389366 3.956471 6.183272 3.457388 5.776694 7.399446 3.440675 7.612112 7.845210 2.161454 6.965102 9.143214 8.382967 2.194206 8.496574 1.095428 8.215687 9.947737 9.598609 9.325218 6.024107 4.337071 8.130004 7.362184 2.525782 6.974378 8.337160 2.516810 9.563028 0.000000 8.005469 9.353946 8.328246 6.297043 4.559934 7.019335 5.391928 6.178235 3.959607 5.774563 3.458608 6.602686 7.610697 3.442523 6.205785 6.963335 2.161381 7.019377 7.714267 8.498861 2.195869 8.215044 1.095530 8.091213 8.379891 7.038659 7.134996 8.134931 4.340086 5.532819 6.975360 2.526889 8.226408 9.567360 2.519328 9.123428 0.000000 4.067197 4.355242 4.529180 5.359367 8.854428 2.731109 6.364047 7.457465 6.664370 8.632123 7.965615 3.944545 7.682890 6.100767 3.457991 9.809966 8.583430 2.190565 3.446551 8.959678 6.907526 9.959104 8.125406 1.096137 2.183095 5.582918 5.834059 6.992561 5.264142 4.352354 10.696481 9.595159 4.350243 9.319550 6.809199 10.960167 8.850211 0.000000 2.412149 2.713617 3.606772 5.776757 8.217535 1.041583 6.315603 7.364780 6.280169 8.244959 7.300806 4.501871 7.852360 5.731144 3.324160 9.434757 7.680866 2.050771 4.746833 9.059440 6.238925 9.800639 7.208956 2.563773 3.962231 3.524165 6.540292 7.426989 5.228505 3.663852 10.164464 8.574828 5.825843 9.576385 6.174988 10.789784 7.798436 2.366658 0.000000 5.936900 6.549397 5.808418 4.608547 8.772549 4.650845 5.938183 6.973034 6.540224 8.331924 7.983782 3.446664 6.971885 6.092829 3.923349 9.445160 8.815744 3.438914 2.169167 8.252879 7.152214 9.415904 8.464301 2.172204 1.095124 7.413700 4.677428 6.115980 5.094218 5.015960 10.432279 9.876637 2.497775 8.493129 7.134926 10.400324 9.315320 2.513473 4.674994 0.000000 2.439190 3.088214 3.088124 7.014524 7.272769 3.951791 6.755569 7.136408 6.639618 7.398738 6.877900 6.420910 7.646394 6.816331 5.118492 8.174720 7.178944 4.969933 7.399741 8.367380 7.133935 8.629518 7.295344 6.182781 7.290766 1.098964 7.841829 7.674317 7.014375 4.465375 8.595700 7.610011 8.412832 8.933995 7.553566 9.378768 7.802874 6.421743 4.422515 8.243272 0.000000 2.448272 3.761676 2.985418 5.532049 5.763295 3.080485 5.178250 5.737402 4.895024 6.011022 5.189988 5.030010 6.474161 5.005501 3.728760 6.989311 5.475178 3.883534 6.155304 7.353622 5.317053 7.599654 5.530784 5.264985 6.243636 1.097531 6.445879 6.567944 5.267407 2.902077 7.441770 6.022745 7.145665 8.064296 5.783579 8.469244 6.109620 5.734217 3.868554 7.282073 1.827837 0.000000 2.447035 2.992510 3.755097 6.895903 7.470342 3.030564 6.740276 7.453433 6.370607 7.790977 6.755425 6.116940 8.167700 6.157948 4.707386 8.806852 6.831499 4.311004 7.003884 9.102718 6.272651 9.410369 6.598728 5.505431 6.739402 1.097519 7.819992 8.144910 6.258064 4.161891 9.245225 7.386918 8.073957 9.766724 6.455731 10.279882 6.985681 5.640369 3.359991 7.667634 1.829357 1.823271 0.000000 C20H17N3O2S 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 0 346.29789999999974 AuxInfo=1/0/N:26,20,21,22,23,25,19,24,13,14,16,17,15,12,18,8,9,10,11,7,4,5,6,2,3,1/E:(2,3)(4,5)(9,10)(11,12)(16,17)(18,19)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:43SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s7;s5s8;s5s9;s4;s8;s9;s12;s10;s11;s6s15;s12;s13;s14;s16s20;s17s21;s18;s19s24;s1;s4;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s6;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2467247 0.1204865 0.1148265 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= 18915 NPrTT= 96737 LenC2= 16037 LenP2D= 49389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.70D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 295 295 295 295 295 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1482.73436491493 -1482.93665226386 -0.202287348928 -1482.16356695008 0.773085313783 -1482.87048842369 -0.706921473608 -1483.35406857322 -0.483580149538 -1483.40028708151 -0.046218508288 -1483.42525273461 -0.024965653101 -1483.44623329428 -0.020980559671 -1483.44833561227 -0.002102317982 -1483.44897490726 -0.000639294993 -1483.44910332759 -0.000128420329 -1483.44911733217 -0.000014004581 -1483.44932365436 -0.000206322194 -1483.44933798433 -0.000014329971 -1483.44931540765 0.000022576679 -1483.44933929949 -0.000023891837 -1483.44934063032 -0.000001330826 -1483.44934066809 -0.000000037775 -1483.44934067008 -0.000000001990 -1483.44934067019 -0.000000000106 -1483.44934067026 -0.000000000074 -1483.44934067 21 1.477033240984e+03 -8.133149982322e+03 2.842089065025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 402653184 MDV= 402464963 LenX= 402464963 LenY= 402373318 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652448 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= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 1.18D+03 2.12D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 5.22D+02 6.19D+00. 129 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 2.14D+00 2.12D-01. 129 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.61D-03 3.83D-03. 108 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 3.60D-07 9.43D-05. 17 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 6.04D-11 6.45D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.28D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 644 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.265 34.461 320.445 44.182 -11.452 273.106 724.910 99.409 747.818 128.390 -28.512 644.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8846.900S 2017-07-31T01:25:47.000+02:00 -88.29140 -18.77456 -18.77191 -14.04543 -14.04273 -13.99380 -9.97239 -9.97074 -9.96188 -9.95457 -9.94737 -9.94735 -9.93134 -9.93065 -9.92525 -9.92333 -9.92034 -9.92015 -9.91853 -9.91837 -9.91697 -9.91644 -9.91619 -9.91491 -9.91028 -9.90960 -7.88342 -5.90359 -5.90154 -5.90011 -0.97330 -0.89294 -0.88447 -0.86556 -0.85118 -0.78505 -0.78113 -0.76492 -0.73077 -0.71907 -0.69595 -0.68949 -0.68367 -0.67399 -0.65920 -0.60855 -0.59535 -0.58378 -0.57639 -0.56341 -0.54167 -0.54082 -0.50871 -0.50835 -0.48695 -0.47908 -0.46033 -0.45818 -0.44146 -0.43367 -0.43193 -0.42853 -0.42459 -0.41679 -0.41418 -0.40593 -0.39956 -0.39780 -0.39042 -0.38786 -0.38336 -0.38095 -0.37709 -0.35630 -0.34701 -0.34536 -0.33835 -0.33206 -0.32164 -0.31967 -0.31488 -0.30701 -0.29142 -0.28114 -0.27217 -0.26274 -0.25092 -0.24891 -0.24318 -0.23982 -0.23265 -0.21317 -0.20722 -0.20672 -0.18365 -0.12375 -0.10816 -0.05612 -0.05309 -0.04550 -0.03951 -0.02973 -0.01707 -0.01060 0.00643 0.01281 0.04534 0.05722 0.07964 0.08510 0.08912 0.09347 0.09788 0.10382 0.11781 0.12211 0.12694 0.12867 0.13252 0.13326 0.13777 0.14365 0.14672 0.15253 0.15691 0.15788 0.16212 0.16971 0.19347 0.19690 0.20226 0.21248 0.21395 0.21677 0.22035 0.22838 0.22958 0.23215 0.23710 0.23836 0.24423 0.24972 0.25361 0.26274 0.26898 0.27535 0.27659 0.28136 0.28802 0.29564 0.30239 0.30332 0.31038 0.32186 0.32446 0.32905 0.33388 0.34178 0.34497 0.34776 0.35145 0.35614 0.36241 0.36310 0.36791 0.37060 0.37203 0.37414 0.37788 0.37876 0.38496 0.38864 0.39180 0.39703 0.40272 0.40728 0.40914 0.42314 0.42506 0.43224 0.43499 0.44455 0.44623 0.45543 0.46401 0.47548 0.47905 0.47978 0.49954 0.50429 0.51140 0.51970 0.52331 0.53904 0.55300 0.55791 0.56815 0.57017 0.58447 0.59617 0.60220 0.60421 0.61040 0.61386 0.61952 0.62391 0.62685 0.63922 0.64861 0.65588 0.65813 0.67521 0.68212 0.68913 0.69871 0.70522 0.70780 0.72583 0.73949 0.74799 0.76102 0.77828 0.78964 0.79781 0.80619 0.80946 0.83091 0.83961 0.86885 0.88727 0.89080 0.90547 0.91589 0.92469 0.93252 0.94611 0.95840 0.96438 0.97193 0.97445 0.98736 0.98921 1.00622 1.01180 1.01614 1.03253 1.06514 1.07278 1.08132 1.09408 1.11489 1.12752 1.13883 1.14485 1.15394 1.16674 1.20078 1.21402 1.22920 1.24408 1.25197 1.29267 1.32579 1.34996 1.37219 1.40784 1.46813 1.48670 1.50443 1.51361 1.53425 1.56781 5.05763 5.06377 5.09258 7.26715 22.25490 22.31751 22.44369 22.50180 22.50377 22.54098 22.54761 22.56111 22.56831 22.59596 22.62848 22.63263 22.67273 22.67784 22.68400 22.70272 22.75166 22.76296 22.76910 22.79321 31.49611 31.54539 31.58001 41.39845 41.42209 191.48902 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 S 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 H H H H H H H H H H H H H H H H H 0.971234 -0.544953 -0.519287 -0.516726 -0.036062 -0.559807 0.236340 0.237609 0.231066 -0.093893 -0.113955 0.468597 -0.380041 -0.333079 -0.413758 -0.307874 -0.310580 0.390476 -0.471477 -0.260805 -0.264704 -0.232989 -0.239670 -0.409594 -0.169562 -0.728710 0.307457 0.225359 0.266432 0.271960 0.266395 0.266257 0.236620 0.230606 0.231491 0.233711 0.233046 0.235195 0.295303 0.230757 0.284717 0.279031 0.277866 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 S 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 0.971234 -0.544953 -0.519287 -0.209269 -0.036062 -0.264504 0.236340 0.237609 0.231066 -0.093893 -0.113955 0.468597 -0.154682 -0.066646 -0.141798 -0.041479 -0.044323 0.390476 -0.234857 -0.030200 -0.033213 0.000722 -0.006624 -0.174399 0.061195 0.112904 0.00000 -3.82311148e-01 5.83348939e-01 1.12850754e+00 3.50265220e+02 3.44612776e+01 3.20445335e+02 4.41817536e+01 -1.14516090e+01 2.73105527e+02 -3.9875 -3.3796 -1.7238 0.0011 0.0012 0.0016 10.8915 14.8228 18.9740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5705 14.4863 18.9460 41.7719 51.1936 65.9048 82.6669 113.3812 132.1735 146.8132 167.9659 172.8067 178.9029 200.6912 208.0710 242.1782 248.6799 282.4300 285.2732 315.1198 326.5626 336.9018 375.4229 395.6136 397.8571 425.4919 434.9777 445.7483 475.0629 493.8882 505.1159 521.9976 539.8131 571.8528 581.5522 584.4067 591.3976 606.9868 623.0652 640.6758 657.2346 679.1750 702.7773 746.4012 749.0151 771.1720 772.3601 782.8226 800.6162 806.3023 843.7103 859.2530 865.4132 870.4574 874.0400 877.9565 881.0360 904.9300 923.1497 962.3735 964.7948 968.3498 979.0807 980.7293 985.7371 994.5672 995.1117 1019.0725 1022.3817 1026.1877 1076.5734 1100.2375 1110.2626 1148.3440 1160.9511 1175.6169 1181.6133 1192.9350 1223.5172 1230.3042 1250.8544 1273.8451 1283.8672 1290.0449 1309.9552 1316.4696 1353.1576 1370.2403 1389.9988 1397.1918 1413.6575 1414.7651 1429.1430 1439.8669 1446.9348 1454.2384 1476.8342 1479.8597 1497.1214 1525.3638 1550.4553 1554.0340 1583.8339 1611.4914 1613.5362 1630.7910 3037.3230 3124.7173 3125.0732 3132.8519 3136.1693 3138.6248 3148.1083 3156.5128 3161.0136 3166.2191 3171.5158 3174.2389 3175.4913 3185.7918 3193.5368 3331.8391 3529.1554 6.2070 5.6556 7.1456 5.2637 4.7902 6.0578 5.1284 3.7924 4.0461 1.2322 5.1094 4.3664 5.4112 4.6377 4.7039 4.8095 4.0204 4.8653 4.4921 7.0456 6.7522 5.2816 7.0283 6.4981 3.8574 3.2710 4.1169 2.8407 2.9215 1.5546 3.1766 5.9905 6.6270 5.9780 5.7239 4.4657 6.3574 5.9442 4.8740 5.9966 5.4330 1.8632 4.4093 3.4473 4.1348 1.3965 1.6656 1.5834 2.7748 10.4786 5.6165 1.9684 2.8771 1.5802 1.5945 2.0239 1.6844 2.2424 5.7500 1.3738 1.3410 1.3554 3.6676 1.5675 2.4429 1.3250 1.3280 2.2762 2.0210 1.8565 3.1915 1.8091 2.0155 1.3604 1.1856 1.2230 1.1646 1.8632 1.4212 1.2266 2.9294 2.3101 1.8178 3.5574 1.3143 1.2752 2.6048 2.4196 4.7665 3.2099 1.0514 1.0551 4.9995 2.8554 2.6920 3.1855 2.7583 2.8269 2.5260 6.5485 7.5367 4.6023 4.6098 5.6886 5.9534 6.4225 1.0248 1.0858 1.0874 1.0859 1.0909 1.0890 1.0895 1.0949 1.0989 1.0953 1.0997 1.0978 1.0935 1.1075 1.1074 1.0742 1.0748 0.0003 0.0007 0.0015 0.0054 0.0074 0.0155 0.0206 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