Gaussian 09 GINC-KIMIK2026 CBGUSER 000040065 EM64L-G09RevD.01 7-May-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 422.0087999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,13,14,15,16,11,12,1,2,3,4,7,8,9,10,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,25.1,26.1/rA:36ClClClClO1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7s8;s9s10s11;s11;s12;s5s7s9;s6s8s10;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23689.inp" -scrdir="/scratch/" chk=000040065.chk nprocshared=4 mem=7GB #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 000040065 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 35 35 35 35 16 16 14 14 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 7 8 9 10 15 16 11 15 11 16 12 15 12 16 12 13 14 17 19 18 20 21 27 22 28 23 29 24 30 25 31 26 32 25 33 26 34 35 36 1.7116 1.7116 1.7115 1.7116 1.2254 1.2253 1.4703 1.3995 1.4703 1.3995 1.4703 1.3995 1.4703 1.3995 1.616 1.4916 1.4915 1.3947 1.3948 1.3949 1.3949 1.3948 1.086 1.3949 1.0859 1.3949 1.0858 1.3948 1.086 1.3948 1.0862 1.3948 1.0862 1.3948 1.086 1.395 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 11 2 2 11 3 3 12 4 4 12 7 7 7 8 8 12 9 9 9 10 10 11 11 11 17 12 12 18 5 5 7 6 6 8 13 13 21 14 14 22 13 13 23 14 14 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 11 15 15 11 16 16 12 15 15 12 16 16 8 12 13 12 13 13 10 11 14 11 14 14 17 19 19 18 20 20 7 9 9 8 10 10 21 27 27 22 28 28 23 29 29 24 30 30 25 31 31 26 32 32 25 33 33 26 34 34 23 35 35 24 36 36 122.8942 122.8915 114.2143 124.1154 121.6803 114.2038 124.1138 121.6803 114.2052 122.8985 122.899 114.2025 110.4448 102.3814 112.9096 102.3845 112.9079 114.881 110.4516 102.389 112.8941 102.3901 112.9026 114.8852 120.0024 119.9912 120.0064 120.0033 120.0039 119.9928 126.613 126.6022 106.7773 126.6039 126.6029 106.7859 120.0052 122.3455 117.6096 120.0018 122.3477 117.6108 119.9884 122.3622 117.609 120.0096 122.3393 117.6107 119.9952 120.0241 119.9781 119.999 120.0204 119.978 120.0049 120.0144 119.978 119.9924 120.0296 119.9753 120.0 120.0012 119.9982 120.0045 120.0021 119.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 15 15 15 1 1 11 11 2 2 2 16 16 16 2 2 11 11 3 3 3 15 15 15 3 3 12 12 4 4 4 16 16 16 4 4 12 12 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 9 9 10 10 11 11 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 13 13 27 27 14 14 28 28 13 13 29 29 14 14 30 30 17 17 31 31 18 18 32 32 19 19 33 33 20 20 34 34 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 11 11 11 11 11 11 15 15 15 15 11 11 11 11 11 11 16 16 16 16 12 12 12 12 12 12 15 15 15 15 12 12 12 12 12 12 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 8 12 13 8 12 13 5 9 5 9 7 12 13 7 12 13 6 10 6 10 10 11 14 10 11 14 5 7 5 7 9 11 14 9 11 14 6 8 6 8 9 10 14 9 10 14 9 10 14 17 19 17 19 17 19 18 20 18 20 18 20 21 27 21 27 23 29 23 29 22 28 22 28 24 30 24 30 25 31 25 31 26 32 26 32 25 33 25 33 26 34 26 34 23 35 23 35 24 36 24 36 21 35 21 35 22 36 22 36 -72.7634 178.8048 54.7204 107.25 -1.1817 -125.2662 0.9264 -178.124 -179.0871 1.8625 72.9102 -178.6601 -54.5745 -107.3728 1.057 125.1425 -1.1539 177.9076 179.1214 -1.8171 72.9176 -178.6385 -54.5524 -107.3836 1.0603 125.1464 -1.1533 177.8971 179.1397 -1.8098 -72.7463 178.8105 54.719 107.244 -1.1992 -125.2907 0.9305 -178.131 -179.0598 1.8787 0.0682 114.5581 -122.6813 -114.4099 0.08 122.8406 122.8291 -122.681 0.0796 -153.0864 26.9288 -26.91 153.1052 90.0032 -89.9816 -26.9182 153.1089 -153.0866 26.9405 89.9938 -89.9791 -179.9808 -2.3306 0.0041 177.6543 179.9894 2.3577 0.0045 -177.6271 -179.9812 -2.3291 -0.0083 177.6437 179.9832 2.3531 0.0103 -177.6197 -0.0063 179.4097 -177.7661 1.6499 0.0043 179.4188 -177.7572 1.6572 -0.0109 -179.412 177.7317 -1.6695 -0.0084 -179.4048 177.732 -1.6645 0.0 179.7267 -179.4163 0.3105 -0.0024 179.7245 -179.417 0.3098 0.0086 -179.7181 179.4099 -0.3168 0.0044 -179.7225 179.4012 -0.3257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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= 18528 NPrTT= 92378 LenC2= 15975 LenP2D= 49307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.84D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00497 0.00740 0.01035 0.01230 0.01449 0.01477 0.01648 0.01688 0.01829 0.02016 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02161 0.02162 0.02174 0.02190 0.02199 0.02222 0.02278 0.02503 0.03277 0.03412 0.04789 0.05223 0.06053 0.07300 0.10006 0.10498 0.10509 0.12706 0.15410 0.15926 0.15985 0.15998 0.16000 0.16000 0.16000 0.16006 0.16020 0.16081 0.16406 0.19154 0.19373 0.19506 0.20230 0.21196 0.22000 0.22004 0.22014 0.22053 0.23146 0.23549 0.23937 0.24631 0.24955 0.25251 0.27284 0.28347 0.31976 0.32877 0.33400 0.33556 0.34583 0.34630 0.34658 0.35256 0.35262 0.35266 0.35269 0.35272 0.35277 0.35290 0.35311 0.35462 0.35911 0.36096 0.38305 0.41388 0.41702 0.42252 0.42461 0.42550 0.42779 0.44136 0.44475 0.46476 0.46482 0.46487 0.46492 0.46568 0.46609 0.49387 0.52038 0.93046 0.97439 RFO step: Lambda=-5.22168245D-07. 1 2 3 0.00197680 0.00000138 0.00000000 0.00000180 0.00000164 0.00000164 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 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 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 3.45024 3.43937 3.43940 3.45019 2.34294 2.34296 2.77718 2.70624 2.81682 2.68394 2.81686 2.68392 2.77713 2.70615 3.16294 2.86614 2.86608 2.67832 2.67686 2.67833 2.67682 2.66525 2.06861 2.66525 2.06861 2.66491 2.06732 2.66491 2.06734 2.67206 2.06946 2.67207 2.06946 2.67152 2.06936 2.67152 2.06936 2.07023 2.07023 2.06906 2.02194 1.98485 2.10031 2.03515 2.00574 2.10032 2.03503 2.00574 2.06914 2.02207 1.98485 1.98063 1.73210 1.98482 1.70909 2.01878 2.00004 1.98078 1.70912 2.01863 1.73205 1.98473 2.00020 2.10422 2.09123 2.08660 2.10421 2.09120 2.08666 2.23033 2.24113 1.81120 2.24111 2.23037 1.81117 2.09660 2.10551 2.08105 2.09658 2.10550 2.08109 2.09770 2.08461 2.10087 2.09767 2.08461 2.10091 2.09813 2.08824 2.09681 2.09811 2.08825 2.09681 2.09759 2.08948 2.09611 2.09759 2.08947 2.09613 2.08967 2.09601 2.09751 2.08969 2.09600 2.09750 -1.18100 -2.97665 1.17468 1.28645 -0.50921 -2.64106 -0.41872 2.75551 -2.90514 0.26909 1.46887 -3.00397 -0.87093 -2.23863 -0.42829 1.70476 -0.36295 2.74518 -2.96055 0.14758 1.46912 -3.00373 -0.87054 -2.23861 -0.42828 1.70491 -0.36354 2.74513 -2.96096 0.14772 -1.18157 -2.97727 1.17395 1.28622 -0.50948 -2.64145 -0.41868 2.75610 -2.90542 0.26936 0.51772 2.53342 -1.62899 -1.49784 0.51787 2.63864 2.63856 -1.62892 0.49186 -2.82423 0.36878 -0.48633 2.70668 1.48312 -1.60706 -0.48595 2.70676 -2.82383 0.36888 1.48354 -1.60694 -3.10002 0.04824 -0.00971 3.13855 3.10476 -0.03784 0.01406 -3.12854 -3.10012 0.04818 -0.00950 3.13879 3.10486 -0.03782 0.01386 -3.12882 0.00024 -3.13668 3.13525 -0.00166 0.00019 -3.13680 3.13518 -0.00182 -0.00895 3.13466 3.13367 -0.00591 -0.00892 3.13463 3.13377 -0.00586 0.00495 -3.13726 -3.14135 -0.00037 0.00482 -3.13723 -3.14139 -0.00026 -0.00060 -3.14157 3.13898 -0.00200 -0.00046 -3.14159 3.13917 -0.00197 -0.00002 0.00017 0.00018 -0.00001 0.00000 0.00000 -0.00011 -0.00008 0.00014 0.00004 0.00013 0.00004 -0.00010 -0.00006 0.00000 -0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00006 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00007 0.00005 0.00006 0.00002 -0.00008 0.00005 0.00004 -0.00009 0.00002 -0.00007 0.00007 0.00001 0.00000 0.00002 0.00000 -0.00005 0.00003 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00006 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00002 0.00001 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-0.00001 0.00020 0.00016 -0.00026 -0.00006 -0.00003 0.00018 -0.00026 0.00000 -0.00024 0.00003 -0.00034 0.00005 -0.00019 0.00020 -0.00016 -0.00002 -0.00012 0.00002 0.00051 0.00012 0.00030 -0.00009 0.00028 0.00014 0.00001 -0.00012 0.00001 0.00062 0.00059 0.00002 -0.00010 -0.00011 -0.00045 -0.00008 0.00084 0.00031 0.00075 0.00028 -0.00041 -0.00001 -0.00093 0.00003 0.00010 0.00002 0.00000 0.00002 0.00005 -0.00004 -0.00005 -0.00003 -0.00005 -0.00004 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 -0.00005 0.00000 -0.00001 -0.00001 0.00008 -0.00025 -0.00025 0.00020 -0.00005 -0.00050 0.00017 0.00010 -0.00051 0.00001 -0.00038 -0.00023 -0.00002 0.00012 0.00001 -0.00019 -0.00030 0.00045 -0.00029 -0.00024 -0.00018 0.00021 0.00023 0.00029 0.00009 -0.00014 0.00005 0.00010 -0.00009 -0.00002 0.00007 -0.00002 -0.00005 -0.00001 0.00002 -0.00001 -0.00004 -0.00013 0.00018 -0.00001 -0.00013 0.00014 -0.00003 -0.00013 0.00016 0.00000 -0.00010 0.00010 -0.00001 0.00005 -0.00004 0.00001 0.00004 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00004 0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00003 -0.00089 -0.00073 -0.00135 -0.00158 -0.00142 -0.00203 0.00002 0.00019 0.00055 0.00072 -0.00008 -0.00004 0.00024 -0.00074 -0.00070 -0.00042 -0.00053 -0.00040 0.00002 0.00014 -0.00053 -0.00049 -0.00038 -0.00094 -0.00089 -0.00079 -0.00003 -0.00019 0.00032 0.00016 -0.00037 -0.00013 -0.00071 -0.00135 -0.00111 -0.00169 -0.00017 -0.00029 0.00063 0.00050 0.00134 0.00103 0.00158 0.00138 0.00107 0.00161 0.00164 0.00133 0.00188 0.00125 0.00125 0.00092 0.00092 0.00079 0.00079 0.00058 0.00092 0.00097 0.00131 0.00035 0.00069 0.00027 0.00016 0.00027 0.00016 -0.00011 -0.00011 -0.00011 -0.00011 0.00034 0.00017 0.00000 -0.00017 -0.00025 -0.00015 0.00008 0.00018 -0.00011 -0.00012 0.00000 -0.00002 0.00001 0.00000 0.00018 0.00017 -0.00020 -0.00001 -0.00020 -0.00001 -0.00017 0.00006 -0.00027 -0.00004 -0.00020 0.00005 -0.00019 0.00006 -0.00010 -0.00006 -0.00009 -0.00005 0.00036 0.00011 0.00017 -0.00008 0.00018 0.00014 -0.00005 -0.00009 3.45025 3.43999 3.43999 3.45021 2.34284 2.34285 2.77673 2.70616 2.81765 2.68424 2.81761 2.68419 2.77672 2.70613 3.16201 2.86617 2.86618 2.67834 2.67686 2.67834 2.67687 2.66522 2.06856 2.66522 2.06856 2.66487 2.06731 2.66487 2.06731 2.67204 2.06946 2.67204 2.06946 2.67148 2.06936 2.67148 2.06936 2.07023 2.07023 2.06914 2.02169 1.98460 2.10051 2.03510 2.00523 2.10049 2.03513 2.00524 2.06915 2.02169 1.98462 1.98061 1.73223 1.98483 1.70890 2.01848 2.00049 1.98050 1.70888 2.01845 1.73226 1.98496 2.00049 2.10431 2.09109 2.08665 2.10431 2.09111 2.08663 2.23040 2.24111 1.81115 2.24110 2.23039 1.81116 2.09656 2.10538 2.08123 2.09657 2.10537 2.08123 2.09767 2.08448 2.10103 2.09767 2.08450 2.10101 2.09812 2.08829 2.09677 2.09812 2.08829 2.09677 2.09758 2.08950 2.09609 2.09759 2.08951 2.09609 2.08972 2.09600 2.09747 2.08971 2.09600 2.09747 -1.18189 -2.97739 1.17334 1.28487 -0.51063 -2.64309 -0.41870 2.75570 -2.90459 0.26981 1.46879 -3.00401 -0.87069 -2.23937 -0.42899 1.70433 -0.36347 2.74477 -2.96053 0.14772 1.46859 -3.00422 -0.87092 -2.23955 -0.42917 1.70413 -0.36357 2.74494 -2.96064 0.14787 -1.18194 -2.97740 1.17324 1.28487 -0.51059 -2.64313 -0.41885 2.75581 -2.90479 0.26987 0.51905 2.53445 -1.62741 -1.49646 0.51893 2.64026 2.64020 -1.62758 0.49374 -2.82297 0.37004 -0.48540 2.70760 1.48390 -1.60628 -0.48536 2.70768 -2.82286 0.37019 1.48389 -1.60625 -3.09975 0.04840 -0.00945 3.13871 3.10465 -0.03795 0.01395 -3.12866 -3.09978 0.04835 -0.00951 3.13862 3.10461 -0.03797 0.01395 -3.12863 0.00013 -3.13680 3.13525 -0.00168 0.00021 -3.13680 3.13535 -0.00165 -0.00915 3.13465 3.13347 -0.00592 -0.00909 3.13469 3.13350 -0.00591 0.00475 -3.13721 -3.14153 -0.00031 0.00472 -3.13729 -3.14149 -0.00031 -0.00024 -3.14146 3.13914 -0.00208 -0.00028 -3.14145 3.13912 -0.00206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000033 0.007249 0.001977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.608260e-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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 7 8 9 10 15 16 11 15 11 16 12 15 12 16 12 13 14 17 19 18 20 21 27 22 28 23 29 24 30 25 31 26 32 25 33 26 34 35 36 1.8258 1.82 1.8201 1.8258 1.2398 1.2398 1.4696 1.4321 1.4906 1.4203 1.4906 1.4203 1.4696 1.432 1.6738 1.5167 1.5167 1.4173 1.4165 1.4173 1.4165 1.4104 1.0947 1.4104 1.0947 1.4102 1.094 1.4102 1.094 1.414 1.0951 1.414 1.0951 1.4137 1.0951 1.4137 1.0951 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 1 1 11 2 2 11 3 3 12 4 4 12 7 7 7 8 8 12 9 9 9 10 10 11 11 11 17 12 12 18 5 5 7 6 6 8 13 13 21 14 14 22 13 13 23 14 14 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 11 15 15 11 16 16 12 15 15 12 16 16 8 12 13 12 13 13 10 11 14 11 14 14 17 19 19 18 20 20 7 9 9 8 10 10 21 27 27 22 28 28 23 29 29 24 30 30 25 31 31 26 32 32 25 33 33 26 34 34 23 35 35 24 36 36 118.5482 115.8484 113.7235 120.339 116.6055 114.9202 120.3393 116.5985 114.9207 118.553 115.8558 113.7233 113.4819 99.2423 113.7216 97.9238 115.6676 114.5941 113.4906 97.9253 115.6592 99.239 113.7164 114.6033 120.5631 119.8184 119.5534 120.5623 119.8168 119.5566 127.7885 128.4075 103.7741 128.4061 127.7906 103.7724 120.1265 120.637 119.2354 120.125 120.636 119.2379 120.1893 119.4394 120.3713 120.1877 119.4393 120.373 120.2137 119.6473 120.1384 120.213 119.648 120.1385 120.1833 119.7181 120.0985 120.1832 119.7176 120.0991 119.7293 120.0923 120.1784 119.7303 120.0918 120.1779 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 1 1 1 15 15 15 1 1 11 11 2 2 2 16 16 16 2 2 11 11 3 3 3 15 15 15 3 3 12 12 4 4 4 16 16 16 4 4 12 12 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 9 9 10 10 11 11 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 13 13 27 27 14 14 28 28 13 13 29 29 14 14 30 30 17 17 31 31 18 18 32 32 19 19 33 33 20 20 34 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 11 11 11 11 11 11 15 15 15 15 11 11 11 11 11 11 16 16 16 16 12 12 12 12 12 12 15 15 15 15 12 12 12 12 12 12 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 8 12 13 8 12 13 5 9 5 9 7 12 13 7 12 13 6 10 6 10 10 11 14 10 11 14 5 7 5 7 9 11 14 9 11 14 6 8 6 8 9 10 14 9 10 14 9 10 14 17 19 17 19 17 19 18 20 18 20 18 20 21 27 21 27 23 29 23 29 22 28 22 28 24 30 24 30 25 31 25 31 26 32 26 32 25 33 25 33 26 34 26 34 23 35 23 35 24 36 24 36 21 35 21 35 22 36 22 -67.666 -170.5497 67.3043 73.708 -29.1757 -151.3216 -23.9911 157.8791 -166.4525 15.4177 84.1598 -172.1149 -49.9004 -128.2643 -24.539 97.6755 -20.7953 157.287 -169.6268 8.4555 84.1745 -172.101 -49.8783 -128.2629 -24.5384 97.6843 -20.8293 157.2846 -169.6503 8.4635 -67.6988 -170.5849 67.2626 73.6949 -29.1912 -151.3437 -23.9887 157.9128 -166.4683 15.4333 29.6629 145.1544 -93.334 -85.8199 29.6716 151.1832 151.1785 -93.3301 28.1815 -161.8163 21.1296 -27.8645 155.0814 84.9762 -92.0779 -27.8427 155.0857 -161.7933 21.1351 85.0008 -92.0708 -177.6183 2.7637 -0.5564 179.8256 177.8898 -2.1682 0.8057 -179.2522 -177.6237 2.7604 -0.5446 179.8395 177.8956 -2.1668 0.7944 -179.268 0.0135 -179.7184 179.6369 -0.095 0.0111 -179.7255 179.6324 -0.1042 -0.5127 179.6026 179.5459 -0.3389 -0.5112 179.6012 179.5518 -0.3358 0.2836 -179.7518 -179.9858 -0.0212 0.276 -179.7502 -179.9886 -0.0148 -0.0342 -179.9988 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 422.0087999999998 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288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 0.74389 1.22393 0.97514 1.01022 1.11980 0.87353 1.80487 1.77808 1.80269 0.22694 0.22949 0.22705 0.95380 0.61105 0.92708 0.94103 0.39104 0.89024 0.74389 1.22393 0.97514 1.01024 1.11994 0.87289 1.80473 1.77844 1.80247 0.22696 0.22945 0.22708 0.95193 0.61572 0.92416 0.93914 0.39649 0.88645 0.74389 1.22393 0.97514 1.01024 1.11994 0.87289 1.80474 1.77843 1.80246 0.22696 0.22945 0.22708 0.95207 0.61566 0.92413 0.93931 0.39631 0.88636 0.74389 1.22393 0.97514 1.01022 1.11981 0.87352 1.80488 1.77807 1.80269 0.22694 0.22949 0.22705 0.95387 0.61095 0.92711 0.94111 0.39090 0.89029 1.13248 0.85920 0.97678 0.82959 1.05846 1.29044 1.05016 0.32017 0.42544 0.25610 1.13248 0.85920 0.97677 0.82956 1.05843 1.29045 1.05023 0.32007 0.42544 0.25615 1.15919 0.83095 0.80119 0.87402 1.17575 0.84463 1.04295 0.40438 0.25114 0.26424 1.15919 0.83095 0.80124 0.87381 1.17575 0.84463 1.04303 0.40551 0.24994 0.26745 1.15919 0.83095 0.80124 0.87379 1.17589 0.84464 1.04292 0.40563 0.24992 0.26739 1.15919 0.83095 0.80119 0.87397 1.17573 0.84461 1.04301 0.40433 0.25114 0.26429 1.17444 0.81354 0.74012 0.50721 0.88836 0.86645 0.76932 -0.05369 -0.00367 -0.07773 1.17444 0.81354 0.74013 0.50709 0.88844 0.86640 0.76934 -0.05359 -0.00387 -0.07756 1.17426 0.81378 0.75226 0.38694 0.87243 0.82541 0.94601 -0.07437 0.14532 -0.31939 1.17426 0.81379 0.75225 0.38706 0.87248 0.82538 0.94596 -0.07445 0.14551 -0.31934 1.17437 0.81434 0.78775 0.03865 0.83072 0.83892 0.86353 0.12030 0.10968 0.08962 1.17437 0.81434 0.78775 0.03863 0.83077 0.83894 0.86352 0.12026 0.10967 0.08968 1.17433 0.81395 0.75320 0.54905 0.90643 0.79038 0.94445 0.05627 0.18881 0.19187 1.17433 0.81395 0.75321 0.54904 0.90644 0.79027 0.94443 0.05619 0.18889 0.19191 1.17433 0.81395 0.75323 0.54854 0.90633 0.79050 0.94437 0.05463 0.18930 0.19175 1.17433 0.81395 0.75323 0.54853 0.90643 0.79044 0.94433 0.05454 0.18935 0.19166 1.17436 0.81409 0.75522 0.52722 0.89977 0.78704 0.94363 0.06795 0.19638 0.08546 1.17436 0.81409 0.75521 0.52721 0.89982 0.78699 0.94362 0.06793 0.19646 0.08539 1.17436 0.81409 0.75521 0.52734 0.89981 0.78697 0.94369 0.06830 0.19557 0.08606 1.17436 0.81409 0.75521 0.52739 0.89990 0.78691 0.94365 0.06821 0.19566 0.08610 1.17439 0.81410 0.75788 0.53200 0.91556 0.78200 0.92340 0.15860 0.21531 -0.03450 1.17439 0.81410 0.75788 0.53206 0.91559 0.78190 0.92339 0.15856 0.21534 -0.03455 0.51844 0.21546 0.51847 0.21541 0.51851 0.21514 0.51846 0.21532 0.51978 0.24183 0.51975 0.24188 0.51983 0.24174 0.51981 0.24174 0.51968 0.23995 0.51964 0.24005 -7.6903 0.0025 0.0008 7.6903 -177.6922 -162.4653 -184.8226 0.0046 -0.0015 -0.0160 -2.6988 12.5281 -9.8293 0.0046 -0.0015 -0.0160 -220.9685 0.0344 0.0420 -44.2108 0.0394 -0.0057 -132.6647 0.0375 0.0057 -0.1117 -4018.1946 -4212.7553 -2759.8103 0.0219 -0.1165 -0.2201 0.8043 0.0149 -1.0691 -1212.0599 -1249.7814 -1055.4036 -0.6755 0.0030 0.0311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422.0087999999998 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,13,14,15,16,11,12,1,2,3,4,7,8,9,10,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,25.1,26.1/rA:36ClClClClO1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7s8;s9s10s11;s11;s12;s5s7s9;s6s8s10;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.568796 0.000000 5.520517 6.332483 0.000000 6.708185 5.520646 3.569814 0.000000 3.105668 5.309874 3.109562 5.704036 0.000000 5.703396 3.109603 5.310303 3.105817 5.878923 0.000000 1.825789 3.581401 3.923727 5.067055 2.400822 4.723951 0.000000 3.375732 1.820038 4.603860 3.922852 4.157183 2.396304 2.475359 0.000000 3.922730 4.603747 1.820054 3.376296 2.396298 4.157325 2.244225 2.896182 0.000000 5.066776 3.923724 3.581712 1.825760 4.723988 2.400807 3.502267 2.244170 2.475477 0.000000 2.838644 2.876648 4.165064 4.164819 3.616457 3.646859 1.469621 1.490596 2.389857 2.398124 0.000000 4.164821 4.165028 2.876687 2.838665 3.646899 3.616435 2.398202 2.389812 1.490619 1.469593 1.673755 0.000000 3.390865 3.312952 5.393408 5.025675 4.855290 4.473739 2.500712 2.545735 3.735243 3.270276 1.516699 2.686053 0.000000 5.026116 5.393535 3.312608 3.390358 4.473809 4.855201 3.270493 3.735268 2.545607 2.500586 2.686163 1.516664 3.012218 0.000000 2.768449 4.446176 2.764872 4.739731 1.239831 4.899530 1.432079 3.090383 1.420267 3.574982 2.429837 2.454225 3.727640 3.396815 0.000000 4.739189 2.764969 4.446338 2.768494 4.899372 1.239841 3.574903 1.420279 3.090360 1.432030 2.454209 2.429770 3.396864 3.727581 3.821719 0.000000 4.544999 3.331473 6.344017 5.147099 6.124917 4.259738 3.797444 2.950802 4.738130 3.501578 2.548578 3.476854 1.417307 3.753057 4.954152 3.450065 0.000000 5.148102 6.344317 3.330474 4.544386 4.259829 6.124824 3.502076 4.738281 2.950483 3.797280 3.477204 2.548540 3.753482 1.417309 3.449990 4.954090 4.746847 0.000000 3.463306 4.458621 5.899159 6.106880 5.065571 5.866118 2.853926 3.811618 4.382922 4.446814 2.538422 3.532005 1.416533 3.412246 4.109832 4.746390 2.448637 3.646599 0.000000 6.107252 5.899340 4.458370 3.462369 5.866155 5.065410 4.446950 4.382918 3.811510 2.853741 3.532029 2.538356 3.412120 1.416514 4.746322 4.109773 3.645915 2.448661 3.869063 0.000000 5.492591 4.473125 7.550434 6.303007 7.305495 5.530246 4.937087 4.345846 6.008689 4.781441 3.842715 4.708753 2.450421 4.654930 6.168943 4.814361 1.410392 5.494019 2.823934 4.280376 0.000000 6.304210 7.550838 4.472053 5.491728 5.530346 7.305378 4.781941 6.008868 4.345532 4.936894 4.709101 3.842664 4.655384 2.450401 4.814273 6.168893 5.494010 1.410389 4.281137 2.823958 5.949606 0.000000 4.636346 5.362502 7.183207 7.109789 6.444391 6.843390 4.254913 4.969479 5.734403 5.512228 3.836245 4.751466 2.450365 4.388548 5.515061 5.813371 2.824821 4.581933 1.410211 4.475932 2.445513 4.858044 0.000000 7.110451 7.183518 5.362012 4.635219 6.843443 6.444218 5.512455 5.734462 4.969306 4.254708 4.751573 3.836173 4.388572 2.450328 5.813284 5.515016 4.581382 2.824834 4.476108 1.410209 4.857369 2.445533 4.763402 0.000000 5.533661 5.372415 7.922782 7.199083 7.446193 6.706382 5.124591 5.188545 6.433294 5.654961 4.349356 5.241291 2.833316 4.930473 6.407230 5.845707 2.448618 5.428961 2.447841 4.662711 1.413991 5.671288 1.413708 4.948947 0.000000 7.200065 7.923151 5.371613 5.532602 6.706455 7.446031 5.655308 6.433405 5.188289 5.124374 5.241502 4.349279 4.930697 2.833269 5.845601 6.407173 5.428664 2.448614 4.663161 2.447840 5.670929 1.413999 4.949276 1.413709 5.451963 0.000000 4.972217 2.930394 6.350772 4.644865 6.358773 3.374574 4.170572 2.622173 4.779682 3.101160 2.770915 3.524203 2.188217 4.058241 5.168257 2.790369 1.094661 5.247981 3.446162 3.877822 2.166925 6.094279 3.919401 4.967852 3.434716 5.980949 0.000000 4.646082 6.351064 2.929027 4.971742 3.374674 6.358661 3.101824 4.779852 2.621726 4.170384 3.524646 2.770861 4.058837 2.188209 2.790293 5.168148 5.248212 1.094662 3.878743 3.446169 6.094563 2.166951 4.968673 3.919415 5.981523 3.434733 5.752185 0.000000 3.040545 4.908995 5.511463 6.365244 4.377419 6.332450 2.473017 4.133075 4.108114 4.772971 2.732979 3.596630 2.174093 3.460496 3.595399 5.147051 3.437549 3.313022 1.093980 4.228543 3.917878 3.991818 2.178420 4.781772 3.441191 4.682285 4.348943 3.272358 0.000000 6.365337 5.511577 4.908966 3.039547 6.332445 4.377215 4.772989 4.108038 4.133022 2.472829 3.596540 2.732907 3.460204 2.174082 5.146986 3.595330 3.312130 3.437573 4.228370 1.093989 3.990856 3.917912 4.781430 2.178445 4.681666 3.441211 3.271169 4.348937 4.779252 0.000000 6.441282 4.931421 8.359019 6.702121 8.268964 5.774343 5.910942 4.983523 6.849367 5.321308 4.718427 5.495204 3.440344 5.461653 7.108149 5.261373 2.171756 6.404085 3.919040 4.888599 1.095113 6.804839 3.439625 5.409236 2.180274 6.363153 2.486734 7.070415 5.012975 4.409344 0.000000 6.703563 8.359475 4.930183 6.440464 5.774479 8.268861 5.321894 6.849588 4.983189 5.910758 5.495613 4.718391 5.462217 3.440334 5.261299 7.108106 6.404217 2.171760 4.889518 3.919064 6.805012 1.095113 5.410120 3.439642 6.363711 2.180282 7.070265 2.486785 4.410485 5.013008 7.699875 0.000000 5.107477 6.315162 7.762046 8.009041 6.880059 7.888550 4.878324 5.930260 6.417727 6.456335 4.709339 5.559849 3.440456 5.053515 6.078564 6.823271 3.919875 4.966429 2.172310 5.189292 3.439348 5.031833 1.095058 5.256808 2.179546 5.181323 5.014459 5.276519 2.506202 5.635389 4.347087 5.383616 0.000000 8.009649 7.762390 6.314747 5.106221 7.888594 6.879864 6.456527 6.417780 5.930108 4.878116 5.559924 4.709265 5.053483 3.440419 6.823188 6.078530 4.965796 3.919887 5.189391 2.172302 5.031020 3.439369 5.256719 1.095057 5.180872 2.179554 5.275591 5.014471 5.635652 2.506224 5.382538 4.347105 5.751279 0.000000 6.504196 6.329443 8.951110 8.150258 8.489786 7.676428 6.188743 6.254766 7.504108 6.672627 5.444843 6.294499 3.928830 5.876069 7.474070 6.872255 3.440853 6.305117 3.440787 5.475164 2.180117 6.368768 2.180786 5.554852 1.095521 6.013515 4.336810 6.897220 4.347483 5.485577 2.513124 6.997420 2.513579 5.629396 0.000000 8.151368 8.951543 6.328574 6.503050 7.676512 8.489614 6.673005 7.504244 6.254499 6.188518 6.294733 5.444766 5.876336 3.928784 6.872149 7.474020 6.304865 3.440847 5.475671 3.440782 6.368454 2.180120 5.555270 2.180782 6.013588 1.095521 6.896669 4.336834 5.486246 4.347502 6.996887 2.513126 5.629963 2.513582 6.414606 0.000000 0.1877435 0.1733619 0.1485536 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= 300 300 300 300 300 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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= 18528 NPrTT= 92378 LenC2= 15919 LenP2D= 48843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.04D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 293 293 293 293 293 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2823.09381758281 -2821.40280976413 1.691007818682 -2823.06507555149 -1.662265787360 -2823.60264540285 -0.537569851363 -2823.60266347276 -0.000018069906 -2823.62641928958 -0.023755816817 -2823.62733782130 -0.000918531727 -2823.62784196800 -0.000504146698 -2823.62785343784 -0.000011469837 -2823.62785673568 -0.000003297844 -2823.62851634123 -0.000659605552 -2823.62852120588 -0.000004864644 -2823.62852004292 0.000001162958 -2823.62852144392 -0.000001400996 -2823.62852147870 -0.000000034784 -2823.62852148391 -0.000000005211 -2823.62852148449 -0.000000000584 -2823.62852148448 0.000000000018 -2823.62852148438 0.000000000094 -2823.62852148 19 2.815430517962e+03 -1.316706638589e+04 4.276898553329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314398 IEndB= 314398 NGot= 939524096 MDV= 939323995 LenX= 939323995 LenY= 939226210 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. -3.02558327e+00 9.93290188e-04 3.25264689e-04 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 17 17 17 17 8 8 7 7 7 7 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 0.008146446 0.029115178 -0.012572241 0.007203035 0.029872720 0.011332292 0.007196383 -0.029942924 -0.011357404 0.008134234 -0.029102880 0.012563888 0.019063759 -0.000121077 -0.029471632 0.019123116 0.000129065 0.029554059 -0.015387159 -0.039008214 0.013377307 -0.014166479 -0.039903313 -0.011621932 -0.014096139 0.039975178 0.011640009 -0.015384014 0.039068124 -0.013411672 0.016985899 0.018068209 -0.000272546 0.016951075 -0.018129430 0.000265039 0.005085405 0.000993235 -0.000065977 0.004891140 -0.001045344 -0.000095811 0.000399569 0.001302448 0.002098374 0.000412894 -0.001340877 -0.002119774 -0.005748493 -0.001176125 0.012115656 -0.005737334 0.001178553 -0.011940250 -0.006058956 -0.001287863 -0.011916171 -0.005879239 0.001376545 0.012061598 -0.003933074 0.001404410 0.007763736 -0.003879005 -0.001374768 -0.007829974 -0.003797853 0.001241054 -0.007737177 -0.003909267 -0.001288757 0.007620417 -0.011492101 0.006429232 -0.000006864 -0.011560625 -0.006458307 0.000126920 0.007250753 -0.001086350 0.003129956 0.007267751 0.001090789 -0.003168982 0.007295386 -0.001147871 -0.003209551 0.007247583 0.001116980 0.003141227 -0.002391782 0.001258304 0.005452812 -0.002379156 -0.001247796 -0.005423302 -0.002445001 0.001229153 -0.005531373 -0.002419536 -0.001221018 0.005513380 -0.006026069 0.003010986 -0.000009194 -0.005963147 -0.002977252 0.000005160 0.039975178 0.012791739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2823.66119586776 -2823.66124020935 -0.000044341591 -2823.66123525805 0.000004951303 -2823.66124138689 -0.000006128839 -2823.66124173028 -0.000000343390 -2823.66124177123 -0.000000040954 -2823.66124178389 -0.000000012657 -2823.66124178431 -0.000000000427 -2823.66124178442 -0.000000000103 -2823.66124178447 -0.000000000052 -2823.66124178 10 2.813809568472e+03 -1.305796761549e+04 4.223336513719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314398 IEndB= 314398 NGot= 939524096 MDV= 939323995 LenX= 939323995 LenY= 939226210 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 -100.752558 -100.752557 -100.751870 -100.751854 -18.778059 -18.778057 -14.106162 -14.106153 -14.105119 -14.105104 -10.066651 -10.066646 -10.060903 -10.060885 -9.949950 -9.949930 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-0.055519 -0.035134 -0.034484 0.037000 0.050106 0.069374 0.069445 0.082565 0.094398 0.103728 0.106381 0.108542 0.110709 0.116350 0.121929 0.122144 0.134594 0.139369 0.143847 0.153076 0.159229 0.161420 0.167589 0.186618 0.198313 0.202999 0.218007 0.220709 0.224523 0.227962 0.230966 0.235929 0.243388 0.245617 0.250371 0.259849 0.268685 0.268907 0.280163 0.291407 0.293307 0.301844 0.310074 0.313330 0.320404 0.327263 0.330091 0.332365 0.341135 0.341431 0.344117 0.348839 0.353775 0.364655 0.369256 0.374298 0.374544 0.377289 0.389404 0.398532 0.398870 0.409988 0.417259 0.421360 0.432600 0.439490 0.445598 0.459226 0.460736 0.467578 0.480224 0.483785 0.498450 0.508500 0.512185 0.525392 0.526159 0.535264 0.538581 0.549175 0.572849 0.574228 0.574994 0.582103 0.587067 0.598787 0.598944 0.616900 0.617030 0.621131 0.622332 0.630666 0.643492 0.647594 0.662943 0.665419 0.670232 0.674458 0.699041 0.700124 0.704113 0.713389 0.714396 0.731502 0.733344 0.741764 0.760429 0.765033 0.771651 0.796723 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0.37223 0.32025 0.29412 -0.03572 -0.37850 0.76560 -1.98468 2.17241 -0.66914 -0.85424 -1.18601 -0.09397 2.01512 1.71566 -0.27396 -0.54270 -0.81064 0.31692 -0.41015 -1.20324 -0.91036 -1.17820 -0.42181 -0.21835 -0.04714 -0.01892 -0.00350 0.01440 -0.01254 0.00742 0.00061 0.00095 -0.00009 -0.01131 0.00717 -0.00668 -0.01748 -0.01084 0.00997 -0.02241 -0.02188 -0.05189 0.08406 -0.02680 0.03323 0.07273 0.01109 -0.00176 0.06751 -0.03240 0.02450 0.00203 -0.00036 0.07912 -0.07434 -0.02990 -0.01705 -0.01367 -0.00986 -0.00792 -0.01482 -0.00873 -0.00608 -0.00187 0.00221 -0.00441 -0.00436 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 0.74391 1.22390 0.97546 1.01044 1.11924 0.88714 1.80369 1.78159 1.79931 0.22727 0.22950 0.22770 0.93582 0.64922 0.87895 0.94111 0.51735 0.86832 0.74392 1.22390 0.97551 1.01029 1.12053 0.88371 1.80391 1.77645 1.80423 0.22721 0.23008 0.22708 0.93886 0.58204 0.94437 0.94950 0.42146 0.94468 0.74392 1.22390 0.97551 1.01029 1.12052 0.88372 1.80392 1.77645 1.80423 0.22721 0.23008 0.22708 0.93900 0.58194 0.94433 0.94967 0.42136 0.94464 0.74391 1.22390 0.97546 1.01044 1.11924 0.88712 1.80371 1.78158 1.79931 0.22727 0.22950 0.22770 0.93600 0.64913 0.87886 0.94134 0.51719 0.86819 1.13255 0.85911 0.98304 0.84052 1.06084 1.25314 1.05987 0.31532 0.40477 0.25937 1.13255 0.85911 0.98304 0.84053 1.06094 1.25306 1.05984 0.31531 0.40478 0.25940 1.15959 0.83054 0.83184 0.92793 1.13263 0.82707 0.98306 0.39002 0.25035 0.17127 1.15956 0.83057 0.82985 0.90327 1.12267 0.80448 1.02217 0.31029 0.26632 0.23762 1.15956 0.83057 0.82987 0.90327 1.12287 0.80437 1.02202 0.31048 0.26623 0.23750 1.15959 0.83054 0.83184 0.92785 1.13261 0.82716 0.98305 0.38988 0.25054 0.17133 1.17453 0.81360 0.73617 0.57544 0.86774 0.84863 0.77098 -0.01712 0.04316 -0.04668 1.17453 0.81360 0.73618 0.57538 0.86783 0.84857 0.77097 -0.01709 0.04307 -0.04667 1.17432 0.81381 0.74932 0.42947 0.85898 0.82084 0.93017 -0.11099 0.14342 -0.27112 1.17432 0.81381 0.74931 0.42946 0.85900 0.82085 0.93017 -0.11101 0.14348 -0.27109 1.17444 0.81420 0.79063 0.10585 0.81826 0.83021 0.85308 0.13490 0.11010 0.08173 1.17444 0.81420 0.79063 0.10579 0.81829 0.83020 0.85306 0.13491 0.11006 0.08173 1.17437 0.81398 0.75232 0.57233 0.91048 0.78347 0.92179 0.11079 0.19279 0.15120 1.17437 0.81398 0.75232 0.57232 0.91053 0.78343 0.92177 0.11071 0.19282 0.15123 1.17438 0.81395 0.75495 0.56908 0.89314 0.78194 0.93841 0.01721 0.18233 0.20566 1.17438 0.81395 0.75495 0.56905 0.89320 0.78190 0.93839 0.01712 0.18238 0.20563 1.17440 0.81412 0.75515 0.53769 0.88949 0.78473 0.93400 0.03209 0.20956 0.11548 1.17440 0.81412 0.75515 0.53770 0.88954 0.78470 0.93397 0.03207 0.20964 0.11545 1.17440 0.81411 0.75499 0.53874 0.90136 0.78201 0.92517 0.09641 0.19116 0.05953 1.17440 0.81411 0.75499 0.53876 0.90140 0.78198 0.92516 0.09636 0.19119 0.05959 1.17444 0.81414 0.75796 0.54434 0.91210 0.77724 0.90728 0.14693 0.21443 -0.01987 1.17444 0.81414 0.75796 0.54433 0.91216 0.77719 0.90726 0.14691 0.21444 -0.01987 0.51541 0.22484 0.51541 0.22486 0.51245 0.21866 0.51245 0.21865 0.51498 0.25000 0.51498 0.24999 0.51512 0.25137 0.51512 0.25137 0.51495 0.24874 0.51495 0.24875 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 Cl Cl Cl Cl O O N N N N 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 0.180078 0.192281 0.192247 0.180139 -0.168541 -0.168574 -0.504283 -0.486810 -0.486763 -0.504385 0.233535 0.233631 0.461766 0.461679 0.286607 0.286682 -0.383516 -0.383486 -0.331052 -0.330973 -0.246692 -0.246743 -0.237876 -0.237940 -0.228971 -0.228962 0.259742 0.259731 0.268887 0.268896 0.235026 0.235027 0.233506 0.233507 0.236301 0.236300 0.00000 -3.03081329e+00 5.47742633e-04 5.36311611e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7036 0.0014 0.0014 7.7036 -176.3670 -164.5790 -184.3226 0.0051 -0.0013 0.8527 -1.2775 10.5105 -9.2330 0.0051 -0.0013 0.8527 -232.9693 0.0069 0.0900 -52.9928 0.0321 0.0048 -123.1553 0.0165 0.0188 -19.3952 -4117.5225 -4333.0104 -2866.9912 -0.1170 0.1523 -0.2845 -29.1752 0.2542 -66.7091 -1241.9934 -1272.2248 -1088.9273 -31.3093 0.0798 -0.0342 0 -2823.6612418 5.869E-9 6.558E-5 -0.9497718,7.8143166,-6.8645449,0.0037824,-0.000972,0.633936 C01 [X(C16H10Cl4N4O2)] -3.0308133 0.0005477 0.0005363 @ 0.000000911 -0.000035012 -0.000026197 0.000049303 0.000160529 0.000032021 0.000062114 -0.000170670 -0.000014755 0.000016830 0.000030967 0.000020767 -0.000011361 -0.000013774 -0.000011548 0.000004161 -0.000001112 -0.000008737 0.000002616 -0.000042543 0.000127465 0.000048392 0.000007068 0.000036915 0.000046613 -0.000011695 -0.000034269 0.000016735 0.000020398 -0.000147066 -0.000128052 -0.000213720 -0.000259968 -0.000133760 0.000200106 0.000245517 0.000072714 0.000065091 0.000074808 0.000076123 -0.000071200 -0.000084739 -0.000013754 0.000165439 0.000017385 -0.000041695 -0.000105444 0.000030608 -0.000022724 0.000027947 0.000015556 -0.000035342 -0.000017828 -0.000010283 -0.000071125 -0.000001407 -0.000040703 -0.000085080 0.000002380 0.000044120 0.000006667 0.000008194 -0.000028178 -0.000000652 -0.000000180 0.000030072 0.000025417 0.000003546 -0.000003175 0.000024978 -0.000003215 0.000005009 -0.000000548 -0.000017812 0.000003833 0.000005028 0.000008298 -0.000004043 0.000038197 0.000007810 -0.000027750 0.000027694 -0.000003780 0.000025307 0.000016288 -0.000005924 -0.000000457 0.000007255 0.000007532 -0.000006310 -0.000001141 0.000006914 -0.000007169 0.000000127 -0.000010432 0.000008048 0.000000344 -0.000003343 -0.000009838 -0.000002388 0.000004536 0.000008434 0.000000184 0.000002018 -0.000010977 -0.000001067 0.000000318 0.000010297 422.0087999999998 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,13,14,15,16,11,12,1,2,3,4,7,8,9,10,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,25.1,26.1/rA:36ClClClClO1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7s8;s9s10s11;s11;s12;s5s7s9;s6s8s10;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000040065 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H10Cl4N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 422.0087999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,13,14,15,16,11,12,1,2,3,4,7,8,9,10,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,25.1,26.1/rA:36ClClClClO1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7s8;s9s10s11;s11;s12;s5s7s9;s6s8s10;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25246.inp" -scrdir="/scratch/" chk=000040065-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000040065 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 35 35 35 35 16 16 14 14 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000269 0.000068 0.026480 0.009126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.622037e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3197.1602381627 312 712 312 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 422.0087999999998 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,13,14,15,16,11,12,1,2,3,4,7,8,9,10,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,25.1,26.1/rA:36ClClClClO1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7s8;s9s10s11;s11;s12;s5s7s9;s6s8s10;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.568796 0.000000 5.520517 6.332483 0.000000 6.708185 5.520646 3.569815 0.000000 3.105668 5.309874 3.109563 5.704036 0.000000 5.703396 3.109604 5.310304 3.105817 5.878924 0.000000 1.825789 3.581401 3.923727 5.067055 2.400821 4.723951 0.000000 3.375731 1.820038 4.603861 3.922852 4.157183 2.396305 2.475359 0.000000 3.922729 4.603746 1.820055 3.376296 2.396299 4.157325 2.244224 2.896181 0.000000 5.066776 3.923724 3.581713 1.825760 4.723988 2.400807 3.502267 2.244170 2.475477 0.000000 2.838644 2.876649 4.165064 4.164819 3.616457 3.646860 1.469621 1.490596 2.389856 2.398124 0.000000 4.164821 4.165029 2.876687 2.838665 3.646899 3.616435 2.398202 2.389813 1.490618 1.469594 1.673755 0.000000 3.390865 3.312953 5.393409 5.025675 4.855290 4.473740 2.500713 2.545734 3.735243 3.270275 1.516699 2.686054 0.000000 5.026116 5.393534 3.312608 3.390357 4.473809 4.855201 3.270493 3.735267 2.545607 2.500586 2.686162 1.516664 3.012218 0.000000 2.768449 4.446176 2.764872 4.739730 1.239831 4.899530 1.432078 3.090382 1.420267 3.574982 2.429837 2.454224 3.727640 3.396814 0.000000 4.739189 2.764969 4.446339 2.768494 4.899373 1.239841 3.574904 1.420279 3.090360 1.432030 2.454209 2.429771 3.396864 3.727581 3.821719 0.000000 4.544999 3.331474 6.344018 5.147099 6.124917 4.259739 3.797445 2.950802 4.738130 3.501578 2.548578 3.476855 1.417307 3.753057 4.954151 3.450065 0.000000 5.148102 6.344317 3.330474 4.544385 4.259829 6.124824 3.502076 4.738281 2.950483 3.797280 3.477203 2.548539 3.753482 1.417309 3.449989 4.954090 4.746847 0.000000 3.463306 4.458622 5.899160 6.106880 5.065570 5.866119 2.853927 3.811618 4.382922 4.446815 2.538423 3.532006 1.416533 3.412247 4.109831 4.746390 2.448637 3.646599 0.000000 6.107253 5.899341 4.458371 3.462369 5.866155 5.065410 4.446950 4.382918 3.811510 2.853742 3.532029 2.538357 3.412120 1.416514 4.746321 4.109774 3.645916 2.448661 3.869064 0.000000 5.492591 4.473125 7.550434 6.303006 7.305495 5.530246 4.937088 4.345845 6.008689 4.781441 3.842715 4.708753 2.450421 4.654930 6.168942 4.814360 1.410391 5.494018 2.823934 4.280376 0.000000 6.304210 7.550838 4.472053 5.491727 5.530346 7.305378 4.781941 6.008867 4.345532 4.936894 4.709100 3.842664 4.655384 2.450402 4.814273 6.168893 5.494010 1.410390 4.281137 2.823958 5.949606 0.000000 4.636346 5.362502 7.183207 7.109788 6.444390 6.843391 4.254913 4.969479 5.734403 5.512228 3.836245 4.751466 2.450365 4.388548 5.515061 5.813371 2.824821 4.581933 1.410211 4.475932 2.445513 4.858043 0.000000 7.110451 7.183518 5.362012 4.635219 6.843444 6.444218 5.512455 5.734462 4.969307 4.254708 4.751573 3.836173 4.388572 2.450328 5.813284 5.515016 4.581383 2.824834 4.476108 1.410209 4.857369 2.445533 4.763401 0.000000 5.533661 5.372415 7.922783 7.199083 7.446192 6.706383 5.124591 5.188545 6.433294 5.654960 4.349356 5.241291 2.833315 4.930473 6.407230 5.845707 2.448618 5.428960 2.447841 4.662711 1.413992 5.671288 1.413708 4.948946 0.000000 7.200065 7.923152 5.371613 5.532602 6.706455 7.446031 5.655308 6.433405 5.188289 5.124374 5.241501 4.349279 4.930697 2.833269 5.845600 6.407173 5.428664 2.448613 4.663162 2.447840 5.670929 1.413999 4.949276 1.413709 5.451963 0.000000 4.972216 2.930394 6.350773 4.644865 6.358773 3.374575 4.170572 2.622173 4.779682 3.101160 2.770915 3.524204 2.188217 4.058240 5.168256 2.790370 1.094661 5.247981 3.446163 3.877822 2.166925 6.094279 3.919401 4.967852 3.434716 5.980949 0.000000 4.646083 6.351064 2.929027 4.971742 3.374674 6.358662 3.101824 4.779851 2.621726 4.170385 3.524645 2.770860 4.058838 2.188209 2.790293 5.168149 5.248213 1.094662 3.878744 3.446169 6.094564 2.166951 4.968673 3.919415 5.981523 3.434733 5.752186 0.000000 3.040545 4.908994 5.511463 6.365244 4.377418 6.332450 2.473017 4.133074 4.108114 4.772971 2.732979 3.596630 2.174093 3.460496 3.595398 5.147051 3.437549 3.313022 1.093980 4.228543 3.917878 3.991818 2.178420 4.781772 3.441191 4.682285 4.348943 3.272358 0.000000 6.365337 5.511577 4.908967 3.039547 6.332446 4.377215 4.772990 4.108039 4.133022 2.472829 3.596541 2.732908 3.460204 2.174082 5.146986 3.595330 3.312131 3.437573 4.228370 1.093990 3.990856 3.917912 4.781430 2.178445 4.681666 3.441211 3.271169 4.348938 4.779252 0.000000 6.441282 4.931422 8.359019 6.702121 8.268964 5.774344 5.910943 4.983523 6.849367 5.321308 4.718428 5.495204 3.440344 5.461653 7.108149 5.261373 2.171756 6.404084 3.919041 4.888599 1.095113 6.804839 3.439625 5.409236 2.180275 6.363153 2.486734 7.070416 5.012975 4.409344 0.000000 6.703564 8.359475 4.930183 6.440464 5.774479 8.268862 5.321894 6.849588 4.983190 5.910758 5.495613 4.718391 5.462216 3.440335 5.261299 7.108107 6.404217 2.171760 4.889518 3.919064 6.805012 1.095113 5.410120 3.439642 6.363711 2.180282 7.070265 2.486785 4.410485 5.013009 7.699875 0.000000 5.107478 6.315163 7.762047 8.009041 6.880059 7.888551 4.878324 5.930260 6.417728 6.456335 4.709339 5.559850 3.440456 5.053516 6.078564 6.823271 3.919875 4.966430 2.172311 5.189292 3.439349 5.031833 1.095058 5.256808 2.179546 5.181324 5.014459 5.276520 2.506203 5.635390 4.347088 5.383617 0.000000 8.009648 7.762390 6.314747 5.106220 7.888594 6.879864 6.456527 6.417780 5.930108 4.878115 5.559923 4.709265 5.053482 3.440418 6.823187 6.078530 4.965795 3.919886 5.189391 2.172301 5.031019 3.439369 5.256718 1.095057 5.180872 2.179554 5.275591 5.014471 5.635651 2.506224 5.382537 4.347104 5.751279 0.000000 6.504196 6.329443 8.951111 8.150258 8.489785 7.676429 6.188744 6.254766 7.504109 6.672627 5.444843 6.294500 3.928830 5.876070 7.474070 6.872255 3.440853 6.305117 3.440787 5.475164 2.180118 6.368768 2.180786 5.554852 1.095521 6.013516 4.336810 6.897220 4.347483 5.485577 2.513125 6.997420 2.513578 5.629396 0.000000 8.151368 8.951544 6.328574 6.503050 7.676511 8.489615 6.673005 7.504244 6.254499 6.188518 6.294732 5.444766 5.876336 3.928784 6.872149 7.474020 6.304866 3.440848 5.475672 3.440782 6.368455 2.180120 5.555270 2.180782 6.013588 1.095521 6.896669 4.336834 5.486246 4.347503 6.996887 2.513126 5.629964 2.513582 6.414606 0.000000 C16H10Cl4N4O2 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 0 422.0087999999998 AuxInfo=1/0/N:25,26,21,23,22,24,17,19,18,20,13,14,15,16,11,12,1,2,3,4,7,8,9,10,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,25.1,26.1/rA:36ClClClClO1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7s8;s9s10s11;s11;s12;s5s7s9;s6s8s10;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1877435 0.1733619 0.1485536 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= 18528 NPrTT= 92378 LenC2= 15919 LenP2D= 48843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.04D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 293 293 293 293 293 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2823.14408106187 -2820.74801471014 2.396066351737 -2822.80258341567 -2.054568705535 -2823.59468107914 -0.792097663470 -2823.60039782037 -0.005716741229 -2823.65557956611 -0.055181745736 -2823.66029032354 -0.004710757431 -2823.66108834476 -0.000798021228 -2823.66115819987 -0.000069855109 -2823.66117231577 -0.000014115896 -2823.66127790187 -0.000105586104 -2823.66128094278 -0.000003040911 -2823.66127810256 0.000002840220 -2823.66128212356 -0.000004020998 -2823.66128252806 -0.000000404499 -2823.66128254145 -0.000000013391 -2823.66128254247 -0.000000001013 -2823.66128254246 0.000000000003 -2823.66128254244 0.000000000025 -2823.66128254249 -0.000000000049 -2823.66128254 20 2.813809416229e+03 -1.305796757553e+04 4.223336638592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314902 IEndB= 314902 NGot= 939524096 MDV= 939323491 LenX= 939323491 LenY= 939225706 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523420 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= 780000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 6.09D+02 8.51D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.60D+02 2.13D+00. 108 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 1.51D+00 1.74D-01. 108 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 2.69D-03 5.72D-03. 101 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 2.68D-06 1.39D-04. 29 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 4.12D-10 2.20D-06. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.51D-13 4.51D-08. 2 vectors produced by pass 7 Test12= 2.21D-14 1.00D-09 XBig12= 4.33D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 567 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.586 0.000 246.812 1.476 0.010 232.154 524.205 0.027 459.556 -6.971 0.040 524.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7838.100S Sun May 7 13:56:28 2017 -100.75256 -100.75256 -100.75185 -100.75184 -18.77806 -18.77806 -14.10616 -14.10615 -14.10512 -14.10510 -10.06665 -10.06665 -10.06090 -10.06089 -9.94995 -9.94993 -9.93425 -9.93425 -9.93193 -9.93193 -9.93116 -9.93116 -9.93030 -9.93030 -9.92945 -9.92945 -9.22919 -9.22919 -9.22847 -9.22845 -7.05906 -7.05905 -7.05837 -7.05835 -7.03966 -7.03966 -7.03929 -7.03929 -7.03896 -7.03894 -7.03852 -7.03851 -1.02474 -1.00752 -0.96372 -0.91652 -0.91076 -0.87429 -0.81196 -0.80367 -0.79722 -0.77760 -0.75644 -0.74244 -0.71808 -0.70670 -0.70162 -0.69985 -0.67792 -0.62446 -0.59104 -0.57890 -0.57467 -0.55981 -0.55883 -0.55452 -0.52649 -0.50960 -0.50217 -0.49120 -0.46157 -0.45145 -0.44169 -0.44050 -0.43251 -0.42822 -0.42107 -0.41653 -0.41592 -0.41085 -0.40588 -0.39778 -0.39480 -0.39233 -0.38937 -0.35129 -0.35027 -0.34255 -0.34001 -0.33605 -0.33209 -0.32732 -0.32446 -0.32012 -0.31512 -0.31069 -0.30551 -0.29977 -0.29294 -0.27147 -0.26481 -0.25694 -0.25545 -0.25508 -0.24801 -0.24698 -0.24285 -0.24187 -0.23458 -0.14985 -0.13260 -0.12442 -0.11349 -0.07968 -0.06606 -0.06592 -0.05552 -0.03514 -0.03449 0.03700 0.05010 0.06935 0.06944 0.08255 0.09439 0.10373 0.10638 0.10854 0.11071 0.11635 0.12191 0.12214 0.13460 0.13936 0.14385 0.15308 0.15923 0.16142 0.16759 0.18661 0.19831 0.20299 0.21797 0.22070 0.22451 0.22796 0.23094 0.23592 0.24339 0.24560 0.25035 0.25984 0.26867 0.26891 0.28014 0.29140 0.29330 0.30185 0.31001 0.31333 0.32039 0.32726 0.33006 0.33236 0.34113 0.34142 0.34412 0.34882 0.35376 0.36466 0.36926 0.37430 0.37454 0.37729 0.38935 0.39851 0.39886 0.40997 0.41726 0.42135 0.43259 0.43948 0.44558 0.45923 0.46073 0.46757 0.48023 0.48379 0.49844 0.50849 0.51218 0.52539 0.52613 0.53526 0.53857 0.54916 0.57283 0.57423 0.57499 0.58210 0.58707 0.59879 0.59893 0.61690 0.61703 0.62115 0.62231 0.63067 0.64349 0.64759 0.66295 0.66542 0.67023 0.67444 0.69903 0.70013 0.70410 0.71340 0.71439 0.73150 0.73335 0.74176 0.76041 0.76502 0.77165 0.79673 0.80421 0.82270 0.84231 0.84498 0.85320 0.87679 0.88024 0.88180 0.89903 0.90649 0.90998 0.91426 0.93723 0.93906 0.95996 0.96702 0.98096 0.98100 0.99640 1.00223 1.01965 1.05023 1.05165 1.06075 1.09234 1.12021 1.12557 1.16300 1.16353 1.21933 1.22278 1.28003 1.29329 1.33337 1.35334 1.37696 1.41195 1.46342 1.47572 1.51140 1.52181 1.60802 1.65664 1.66312 5.80458 5.81741 5.84123 5.85123 5.87200 5.87528 5.88688 5.89525 5.89537 5.90952 5.91906 5.93332 8.57357 8.59367 8.65303 8.67653 22.26791 22.34095 22.40209 22.41750 22.50956 22.53518 22.53782 22.54765 22.59414 22.62889 22.66751 22.67043 22.68333 22.68372 22.75257 22.76858 31.42477 31.43851 31.48783 31.54928 41.51311 41.51567 217.43412 217.45815 217.52269 217.54729 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 Cl Cl Cl Cl O O N N N N 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 0.180070 0.192265 0.192233 0.180131 -0.168520 -0.168551 -0.504191 -0.486831 -0.486783 -0.504300 0.233370 0.233490 0.461858 0.461768 0.286617 0.286689 -0.383523 -0.383492 -0.331124 -0.331047 -0.246705 -0.246756 -0.237863 -0.237927 -0.228945 -0.228935 0.259762 0.259750 0.268908 0.268916 0.235033 0.235034 0.233507 0.233509 0.236293 0.236291 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 Cl Cl Cl Cl O O N N N N C C C C C C C C C C C C C C C C 0.180070 0.192265 0.192233 0.180131 -0.168520 -0.168551 -0.504191 -0.486831 -0.486783 -0.504300 0.233370 0.233490 0.461858 0.461768 0.286617 0.286689 -0.123761 -0.123742 -0.062216 -0.062131 -0.011672 -0.011722 -0.004356 -0.004418 0.007348 0.007356 0.00000 -3.71537700e-03 3.03076927e+00 -5.61920582e-04 2.64585979e+02 -4.33865018e-04 2.46811719e+02 1.47624798e+00 9.86819065e-03 2.32153588e+02 -2.5416 -0.0019 -0.0015 0.0013 7.7639 10.9002 33.0901 49.6283 57.0055 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0900 49.6233 56.9979 58.2069 69.3405 81.8725 84.1810 92.9811 98.1644 99.9792 113.7490 153.6018 161.6754 193.4975 206.9575 224.9252 235.2917 239.3449 255.4442 263.6959 296.1642 296.8689 312.4817 337.8045 358.6665 396.2929 407.3981 409.8692 417.5727 446.0960 467.2049 496.2782 598.5965 614.1795 614.2630 627.9423 639.5783 644.0390 669.7452 681.9247 699.5215 704.0702 723.4094 735.4617 750.9097 757.4425 805.5750 810.9086 855.5879 862.1582 889.6435 897.2334 941.9588 945.1521 988.3925 990.4018 990.6945 991.1799 1001.1688 1005.1515 1006.8340 1013.1884 1026.4557 1031.3225 1049.3744 1054.9716 1082.0652 1090.8884 1102.2738 1114.7905 1126.3413 1177.0012 1178.0495 1178.4372 1198.2455 1199.5063 1244.9514 1266.2120 1326.4200 1326.4712 1385.2358 1385.4193 1439.3842 1439.4144 1483.7845 1485.0110 1593.5890 1593.8155 1611.2262 1611.5555 1705.5450 1711.5289 3133.5738 3133.6188 3143.0615 3143.2517 3154.2539 3154.5418 3164.3275 3164.5439 3174.5882 3174.7165 9.0916 5.3638 5.5610 5.4938 8.7277 11.4947 12.5293 11.2640 6.9982 11.4617 15.6439 21.4752 18.6513 7.9428 19.3465 8.7716 4.6784 6.1960 10.6336 10.7201 10.3008 8.9037 20.0200 14.9134 9.7224 8.1820 2.8441 3.0937 9.4487 13.0111 4.3659 3.7367 9.5360 6.4409 6.4421 12.9958 8.3073 10.0091 7.7835 10.8448 2.2037 2.1008 2.2918 9.8213 1.9334 10.0417 3.0970 4.9765 1.2473 1.2447 5.8898 7.0887 1.4949 1.5046 1.4226 4.1047 5.5384 1.5613 6.6553 1.3618 1.4323 7.0989 3.7061 2.3541 3.8811 5.8002 2.5721 3.0903 4.3428 2.9504 4.2306 2.4948 1.0529 1.4660 1.1323 1.1162 5.2554 5.7089 1.3141 1.3138 8.9263 9.2722 2.2322 2.2357 2.1906 2.2205 6.1572 6.1328 5.9748 5.9731 12.9912 12.9957 1.0853 1.0853 1.0884 1.0884 1.0930 1.0930 1.0961 1.0961 1.1005 1.1005 0.0059 0.0078 0.0106 0.0110 0.0247 0.0454 0.0523 0.0574 0.0397 0.0675 0.1193 0.2985 0.2872 0.1752 0.4882 0.2615 0.1526 0.2091 0.4088 0.4392 0.5323 0.4623 1.1518 1.0027 0.7369 0.7571 0.2781 0.3062 0.9707 1.5255 0.5615 0.5422 2.0132 1.4315 1.4321 3.0192 2.0022 2.4461 2.0571 2.9713 0.6353 0.6136 0.7066 3.1300 0.6423 3.3944 1.1841 1.9281 0.5380 0.5451 2.7465 3.3622 0.7815 0.7919 0.8188 2.3722 3.2027 0.9037 3.9304 0.8107 0.8555 4.2936 2.3006 1.4752 2.5180 3.8034 1.7744 2.1667 3.1088 2.1603 3.1622 2.0363 0.8609 1.1995 0.9578 0.9462 4.7991 5.3928 1.3622 1.3620 10.0918 10.4856 2.7248 2.7291 2.8415 2.8851 9.2126 9.1788 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