Gaussian 09 GINC-KIMIK2030 CBGUSER 000118673 EM64L-G09RevD.01 25-Aug-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 353.67129999999975 0 1 AuxInfo=1/0/N:26,24,25,19,20,22,23,17,18,21,9,10,7,8,16,12,11,13,14,15,1,6,4,5,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s1s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s24s25;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17501.inp" -scrdir="/scratch/" chk=000118673.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 000118673 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 35 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 14 15 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 16 15 21 14 33 11 13 12 31 32 8 11 12 13 14 10 11 17 13 18 15 16 16 19 27 20 28 20 29 30 22 23 24 34 25 35 26 36 26 37 38 1.7326 1.3664 1.3823 1.3659 0.968 1.2246 1.2245 1.416 1.0115 1.0098 1.3963 1.4772 1.4001 1.4772 1.4001 1.3964 1.4771 1.4002 1.4773 1.3999 1.3952 1.3951 1.3936 1.3952 1.0866 1.3953 1.0867 1.3934 1.0862 1.0862 1.3844 1.3844 1.3949 1.0841 1.3949 1.0858 1.3949 1.0862 1.3948 1.0861 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|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 15 14 12 12 31 8 8 11 7 7 13 10 10 11 9 9 13 4 4 7 6 6 7 5 5 8 3 3 8 2 2 12 1 1 14 9 9 19 10 10 20 17 17 20 18 18 19 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 3 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 21 33 31 32 32 11 12 12 13 14 14 11 17 17 13 18 18 7 9 9 7 15 15 8 10 10 8 16 16 12 16 16 14 15 15 19 27 27 20 28 28 20 29 29 19 30 30 22 23 23 24 34 34 25 35 35 26 36 36 26 37 37 25 38 38 117.5006 111.3801 119.7307 120.9774 119.2545 120.4813 119.918 119.6007 120.4838 119.9207 119.5955 120.485 119.9089 119.606 120.4723 119.9257 119.602 122.4652 118.4944 119.0403 122.4343 117.5873 119.9784 121.954 119.0087 119.0373 121.4683 118.5506 119.9811 119.7194 120.1794 120.1012 120.1478 119.7515 120.1006 119.9824 121.4897 118.5278 119.9781 121.4529 118.5689 120.101 119.9488 119.9501 120.1038 119.9427 119.9535 119.2399 119.2422 121.5178 119.2422 124.8974 115.8604 119.2372 120.849 119.9138 120.0009 120.0633 119.9358 120.0061 119.998 119.9959 119.9958 119.999 120.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 15 15 33 33 31 31 32 32 11 11 12 12 8 8 12 12 8 8 11 11 7 7 14 14 7 7 13 13 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 13 13 6 6 7 7 3 3 8 8 2 2 12 12 9 9 27 27 10 10 28 28 17 17 29 29 2 2 23 23 2 2 22 22 21 21 34 34 21 21 35 35 22 22 36 36 23 23 37 37 2 2 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 15 15 21 21 14 14 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 17 17 17 17 13 13 13 13 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 12 16 22 23 8 16 7 15 7 15 13 14 13 14 4 9 4 9 6 15 6 15 5 10 5 10 3 16 3 16 13 18 13 18 4 7 4 7 19 27 19 27 5 8 5 8 20 28 20 28 2 16 2 16 1 15 1 15 1 14 1 14 20 29 20 29 19 30 19 30 18 30 18 30 24 34 24 34 25 35 25 35 26 36 26 36 26 37 26 37 25 38 25 38 24 38 24 38 89.9983 -89.9566 0.0025 -179.9902 0.4147 -179.5969 -178.0521 1.9657 -0.2938 179.7241 0.0098 -179.9729 179.9879 0.0052 179.9237 0.0015 -0.0545 -179.9767 -179.9931 -0.0114 -0.0148 179.9669 -179.9549 -0.0179 0.0278 179.9648 179.9918 0.0036 0.009 -179.9792 -0.0037 179.9767 -179.9831 -0.0026 -179.9299 -0.0046 0.0495 179.9748 0.0 179.9959 -179.9795 0.0163 179.9537 0.0148 -0.0268 -179.9657 0.002 -179.9967 179.9826 -0.0161 0.0364 179.9913 -179.9462 0.0087 0.0086 -179.9949 179.9971 -0.0063 -0.0486 179.9549 179.9968 0.0002 0.0033 179.9971 -179.9927 0.0011 0.0013 179.9999 -180.0 -0.0014 -0.004 179.9975 -179.9978 0.0036 179.9939 -0.0112 -0.0136 179.9813 -179.9933 -0.005 0.0142 -179.9975 0.008 -179.9999 -179.9874 0.0047 -0.0091 179.9967 -179.9975 0.0083 -0.0032 179.9997 -179.9954 0.0076 0.0038 -179.9992 179.998 -0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88152 LenC2= 14200 LenP2D= 44720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.28D-05 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.01139 0.01293 0.01487 0.01553 0.01638 0.01740 0.01799 0.01850 0.01880 0.01922 0.01934 0.02049 0.02093 0.02116 0.02120 0.02122 0.02131 0.02156 0.02157 0.02157 0.02157 0.02158 0.02160 0.02166 0.02173 0.02184 0.02200 0.02224 0.02231 0.02252 0.02280 0.02950 0.05654 0.07941 0.12162 0.14229 0.15992 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16015 0.16041 0.17295 0.21402 0.22000 0.22009 0.22071 0.22594 0.22894 0.23751 0.24113 0.24512 0.24980 0.24998 0.25007 0.25028 0.25069 0.25115 0.25318 0.26063 0.29990 0.30562 0.31719 0.32114 0.34278 0.34821 0.35202 0.35230 0.35257 0.35259 0.35262 0.35272 0.35303 0.35415 0.35721 0.38514 0.39012 0.41146 0.41914 0.42404 0.42790 0.43244 0.43630 0.44402 0.45376 0.45507 0.45707 0.45761 0.46005 0.46056 0.46389 0.46490 0.46515 0.47057 0.47659 0.48772 0.49549 0.50972 0.58300 0.67106 0.68739 0.78803 0.92838 1.11468 RFO step: Lambda=-5.35390789D-06. 1 2 3 0.00196788 0.00000267 0.00000000 0.00000185 0.00000093 0.00000093 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 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 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 3.39030 2.65218 2.71037 2.57147 2.02044 2.44730 2.47444 2.58312 1.92561 1.95381 2.71916 2.76812 2.70585 2.75798 2.70595 2.69952 2.81766 2.67807 2.78411 2.68164 2.73966 2.71113 2.63875 2.66157 2.06792 2.65918 2.06778 2.68385 2.06982 2.06948 2.66573 2.66270 2.67035 2.06891 2.66805 2.06719 2.67206 2.06998 2.67450 2.06989 2.06895 2.11444 1.84050 2.08334 2.02769 2.17128 2.10298 2.08208 2.09812 2.11871 2.11356 2.05085 2.11820 2.08315 2.08183 2.09539 2.09441 2.09338 2.13273 2.09337 2.05707 2.13943 2.06861 2.07513 2.10217 2.10707 2.07395 2.12666 2.08270 2.07381 2.00488 2.15803 2.11609 2.06959 2.10840 2.10501 2.10019 2.05843 2.12456 2.09591 2.06327 2.12400 2.09813 2.09300 2.09205 2.09458 2.09471 2.09390 2.13949 2.01314 2.12904 2.06799 2.10728 2.10791 2.07222 2.08475 2.12618 2.10569 2.08065 2.09683 2.10254 2.08377 2.09686 2.08887 2.09669 2.09762 2.10514 -1.13380 -0.37172 2.82787 -0.00197 -3.13765 -3.09817 0.04887 0.00033 -3.13581 0.00196 3.13091 3.14098 -0.01325 -3.13974 0.00602 0.00445 -3.13298 3.14066 -0.00640 -0.00349 3.13263 3.13486 -0.00995 0.00547 -3.13934 -3.12948 0.00623 -0.00005 3.13566 -0.00184 -3.14130 3.13961 0.00014 3.13957 -0.00609 -0.00188 3.13565 0.00032 -3.14068 -3.14142 0.00077 -3.13502 0.00980 0.00445 -3.13392 -0.00067 3.14063 -3.14014 0.00117 -0.06590 -3.11271 3.08094 0.03413 0.03622 -3.12596 -3.09964 0.02136 0.04042 -3.08013 3.07869 -0.04186 -0.00025 -3.14117 3.14072 -0.00020 0.00074 -3.14137 -3.14056 0.00052 -0.00028 -3.14135 3.14064 -0.00043 -3.08553 0.06063 -0.00574 3.14043 3.08516 -0.06524 0.00118 3.13397 0.00606 -3.13785 -3.14010 -0.00083 0.00313 3.13844 -3.12944 0.00587 -0.00192 3.14144 -3.14118 0.00219 -0.00277 3.13705 -3.13803 0.00179 -0.00032 -0.00013 0.00009 -0.00022 -0.00050 0.00031 -0.00018 0.00011 -0.00003 0.00012 -0.00006 -0.00004 -0.00022 0.00008 0.00008 -0.00013 -0.00042 -0.00007 -0.00027 -0.00006 -0.00053 -0.00023 -0.00006 -0.00015 -0.00006 -0.00015 -0.00005 -0.00008 -0.00004 -0.00004 -0.00039 -0.00023 -0.00005 -0.00007 -0.00009 -0.00003 -0.00008 -0.00006 -0.00013 -0.00006 -0.00003 -0.00021 0.00050 -0.00006 -0.00011 0.00016 -0.00006 -0.00002 0.00008 -0.00032 -0.00007 0.00039 -0.00014 0.00003 0.00012 -0.00004 0.00000 0.00004 0.00001 -0.00029 0.00028 -0.00001 -0.00012 0.00013 0.00005 -0.00033 0.00028 0.00032 -0.00023 -0.00009 -0.00018 0.00022 -0.00004 -0.00016 0.00007 0.00009 -0.00004 0.00010 -0.00006 -0.00003 0.00011 -0.00007 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00002 -0.00011 0.00009 -0.00004 0.00026 -0.00022 0.00003 0.00004 -0.00007 0.00000 0.00003 -0.00003 -0.00008 0.00007 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00005 0.00005 -0.00002 -0.00005 -0.00019 -0.00022 0.00004 0.00005 0.00000 0.00002 -0.00003 -0.00013 0.00000 -0.00010 -0.00007 -0.00004 -0.00010 -0.00007 -0.00009 0.00009 -0.00010 0.00008 0.00003 0.00002 0.00004 0.00003 0.00002 -0.00001 0.00005 0.00002 0.00001 0.00010 -0.00002 0.00007 -0.00001 -0.00001 0.00001 0.00002 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-0.00378 0.00046 -0.00046 0.00010 -0.00004 0.00022 -0.00003 -0.00029 -0.00012 0.00041 -0.00062 -0.00018 -0.00054 0.00003 -0.00004 0.00000 -0.00024 -0.00031 -0.00022 -0.00024 -0.00007 -0.00022 -0.00005 -0.00004 -0.00006 -0.00006 -0.00021 -0.00023 -0.00018 -0.00009 -0.00003 -0.00007 -0.00004 -0.00008 -0.00020 -0.00007 -0.00004 -0.00032 0.00106 -0.00019 -0.00043 0.00046 -0.00015 0.00004 0.00011 -0.00035 -0.00018 0.00053 -0.00031 0.00008 0.00024 0.00003 -0.00003 0.00000 -0.00009 -0.00052 0.00062 -0.00010 0.00004 0.00006 0.00004 -0.00022 0.00019 0.00034 -0.00050 0.00016 -0.00046 0.00072 -0.00025 -0.00026 0.00008 0.00016 -0.00010 0.00007 0.00003 -0.00004 0.00005 0.00000 0.00004 0.00009 -0.00013 0.00005 0.00009 -0.00014 -0.00001 -0.00017 0.00015 -0.00009 0.00027 -0.00018 -0.00002 0.00008 -0.00006 -0.00002 0.00015 -0.00013 -0.00012 0.00018 -0.00007 0.00010 -0.00004 -0.00005 0.00195 0.00202 -0.00188 -0.00138 0.00136 0.00151 -0.00031 -0.00079 -0.00410 -0.00458 0.00045 0.00081 -0.00017 0.00019 -0.00052 -0.00319 0.00010 -0.00257 -0.00109 -0.00061 -0.00171 -0.00123 -0.00202 0.00272 -0.00236 0.00238 0.00066 0.00051 0.00100 0.00085 0.00026 -0.00036 0.00080 0.00018 0.00025 0.00285 -0.00029 0.00231 -0.00022 -0.00019 0.00031 0.00034 0.00171 -0.00305 0.00233 -0.00242 -0.00003 0.00013 -0.00065 -0.00049 0.00093 0.00080 0.00047 0.00034 0.00032 -0.00093 0.00047 -0.00078 -0.00099 0.00030 -0.00092 0.00036 0.00012 0.00009 0.00009 0.00005 -0.00007 0.00007 -0.00024 -0.00010 0.00003 -0.00012 0.00006 -0.00008 0.00041 0.00010 -0.00013 -0.00044 -0.00036 -0.00033 0.00014 0.00017 0.00003 0.00006 0.00034 0.00038 -0.00006 -0.00005 -0.00009 -0.00008 0.00005 -0.00001 0.00002 -0.00005 -0.00004 0.00003 -0.00004 0.00003 3.39034 2.65236 2.71073 2.57174 2.01667 2.44776 2.47398 2.58322 1.92557 1.95403 2.71914 2.76784 2.70572 2.75838 2.70533 2.69934 2.81712 2.67810 2.78407 2.68164 2.73942 2.71081 2.63853 2.66133 2.06785 2.65895 2.06773 2.68381 2.06976 2.06942 2.66552 2.66247 2.67017 2.06882 2.66802 2.06712 2.67202 2.06990 2.67429 2.06983 2.06891 2.11412 1.84157 2.08314 2.02725 2.17175 2.10283 2.08212 2.09823 2.11836 2.11338 2.05138 2.11789 2.08323 2.08207 2.09543 2.09438 2.09338 2.13264 2.09285 2.05770 2.13933 2.06865 2.07519 2.10220 2.10684 2.07414 2.12700 2.08220 2.07397 2.00442 2.15875 2.11584 2.06932 2.10848 2.10517 2.10009 2.05851 2.12459 2.09587 2.06332 2.12400 2.09817 2.09309 2.09192 2.09463 2.09479 2.09376 2.13948 2.01298 2.12919 2.06790 2.10756 2.10772 2.07220 2.08483 2.12612 2.10567 2.08080 2.09670 2.10242 2.08396 2.09679 2.08896 2.09665 2.09757 2.10709 -1.13178 -0.37359 2.82649 -0.00062 -3.13614 -3.09848 0.04808 -0.00377 -3.14038 0.00241 3.13172 3.14082 -0.01306 -3.14026 0.00283 0.00455 -3.13555 3.13957 -0.00701 -0.00520 3.13140 3.13284 -0.00723 0.00311 -3.13696 -3.12881 0.00674 0.00095 3.13650 -0.00158 3.14152 3.14041 0.00032 3.13982 -0.00324 -0.00217 3.13796 0.00009 -3.14087 -3.14111 0.00112 -3.13331 0.00676 0.00678 -3.13634 -0.00070 3.14076 -3.14079 0.00067 -0.06497 -3.11191 3.08141 0.03447 0.03654 -3.12689 -3.09917 0.02058 0.03943 -3.07983 3.07777 -0.04149 -0.00013 -3.14108 3.14080 -0.00015 0.00066 -3.14131 -3.14080 0.00042 -0.00025 -3.14147 3.14070 -0.00052 -3.08512 0.06073 -0.00587 3.13998 3.08480 -0.06557 0.00133 3.13414 0.00609 -3.13779 -3.13976 -0.00045 0.00307 3.13838 -3.12952 0.00579 -0.00187 3.14143 -3.14116 0.00214 -0.00281 3.13708 -3.13807 0.00182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000532 0.000128 0.008463 0.001968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.287854e-06 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 14 15 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 16 15 21 14 33 11 13 12 31 32 8 11 12 13 14 10 11 17 13 18 15 16 16 19 27 20 28 20 29 30 22 23 24 34 25 35 26 36 26 37 38 1.7941 1.4035 1.4343 1.3608 1.0692 1.2951 1.3094 1.3669 1.019 1.0339 1.4389 1.4648 1.4319 1.4595 1.4319 1.4285 1.491 1.4172 1.4733 1.4191 1.4498 1.4347 1.3964 1.4084 1.0943 1.4072 1.0942 1.4202 1.0953 1.0951 1.4106 1.409 1.4131 1.0948 1.4119 1.0939 1.414 1.0954 1.4153 1.0953 1.0948 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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 15 14 12 12 31 8 8 11 7 7 13 10 10 11 9 9 13 4 4 7 6 6 7 5 5 8 3 3 8 2 2 12 1 1 14 9 9 19 10 10 20 17 17 20 18 18 19 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 3 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 21 33 31 32 32 11 12 12 13 14 14 11 17 17 13 18 18 7 9 9 7 15 15 8 10 10 8 16 16 12 16 16 14 15 15 19 27 27 20 28 28 20 29 29 19 30 30 22 23 23 24 34 34 25 35 35 26 36 36 26 37 37 25 38 38 121.1488 105.4531 119.3664 116.1779 124.4053 120.4921 119.2946 120.2132 121.3932 121.098 117.5051 121.3641 119.3557 119.2802 120.0571 120.0007 119.9421 122.1965 119.9414 117.8617 122.5803 118.5228 118.8962 120.4453 120.726 118.8285 121.8486 119.3301 118.8205 114.8711 123.646 121.243 118.5786 120.8025 120.6082 120.3322 117.9396 121.7282 120.0869 118.2169 121.6961 120.214 119.9203 119.8657 120.0105 120.0178 119.9717 122.5837 115.3445 121.9853 118.487 120.7383 120.7742 118.7295 119.4475 121.821 120.6474 119.2126 120.1398 120.4665 119.3915 120.1411 119.6833 120.1317 120.185 -DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-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 = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-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 21 21 15 15 33 33 31 31 32 32 11 11 12 12 8 8 12 12 8 8 11 11 7 7 14 14 7 7 13 13 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 13 13 6 6 7 7 3 3 8 8 2 2 12 12 9 9 27 27 10 10 28 28 17 17 29 29 2 2 23 23 2 2 22 22 21 21 34 34 21 21 35 35 22 22 36 36 23 23 37 2 2 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 15 15 21 21 14 14 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 17 17 17 17 13 13 13 13 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 12 16 22 23 8 16 7 15 7 15 13 14 13 14 4 9 4 9 6 15 6 15 5 10 5 10 3 16 3 16 13 18 13 18 4 7 4 7 19 27 19 27 5 8 5 8 20 28 20 28 2 16 2 16 1 15 1 15 1 14 1 14 20 29 20 29 19 30 19 30 18 30 18 30 24 34 24 34 25 35 25 35 26 36 26 36 26 37 26 37 25 38 25 38 24 38 24 120.6157 -64.9621 -21.2977 162.0252 -0.113 -179.7742 -177.5123 2.8002 0.0192 -179.6684 0.1124 179.3879 179.9652 -0.7593 -179.8939 0.3449 0.2547 -179.5065 179.9468 -0.3667 -0.2 179.4864 179.614 -0.5704 0.3134 -179.8709 -179.3057 0.3572 -0.003 179.6599 -0.1055 180.0165 179.8862 0.0082 179.8842 -0.349 -0.1075 179.6593 0.0182 -179.9476 -179.9899 0.0443 -179.6233 0.5616 0.2548 -179.5603 -0.0385 179.945 -179.9166 0.0669 -3.7756 -178.3451 176.5251 1.9556 2.0751 -179.1045 -177.5965 1.2239 2.3158 -176.4782 176.3957 -2.3983 -0.0146 -179.9758 179.9499 -0.0113 0.0422 -179.9875 -179.9407 0.0296 -0.0158 -179.9861 179.9454 -0.0249 -176.7879 3.474 -0.3288 179.9331 176.7666 -3.7379 0.0677 179.5632 0.3472 -179.7854 -179.9147 -0.0474 0.1795 179.8193 -179.3035 0.3364 -0.1102 179.9914 -179.9763 0.1252 -0.1586 179.7398 -179.7958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 0 353.67129999999975 AuxInfo=1/0/N:26,24,25,19,20,22,23,17,18,21,9,10,7,8,16,12,11,13,14,15,1,6,4,5,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s1s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s24s25;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.957920 0.000000 2.933286 4.765900 0.000000 6.733056 5.082965 6.008620 0.000000 5.346566 6.365111 2.556372 5.342984 0.000000 5.108258 2.729160 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6.748268 8.182814 8.573022 10.657374 10.955396 9.316422 6.858500 9.996034 7.783360 5.828336 6.376697 11.801326 12.326404 13.072086 13.313682 3.419871 3.930548 2.170507 3.440714 1.095341 2.181656 11.746884 12.664522 13.961574 14.358784 5.922070 7.681851 9.501102 5.025343 2.526349 4.349219 0.000000 6.018405 5.332520 8.417824 9.580236 10.353786 7.261115 8.347052 8.599969 10.668397 10.864015 9.459727 7.211801 9.901167 7.816694 6.233025 6.595529 11.806085 12.150695 12.988181 13.147377 3.901643 3.446783 3.445440 2.179981 2.181713 1.094841 11.825359 12.426598 13.880219 14.141840 6.632233 8.133749 9.343216 4.355025 4.364012 2.513601 2.515768 0.000000 0.4330247 0.1062232 0.0914127 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= 277 277 277 277 277 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 17020 NPrTT= 88152 LenC2= 13942 LenP2D= 43678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.02D-05 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 275 275 276 276 276 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1583.13872826229 -1582.28699376009 0.851734502204 -1583.05829038127 -0.771296621179 -1583.26117783341 -0.202887452140 -1583.51766064531 -0.256482811900 -1583.52952812237 -0.011867477068 -1583.53336271662 -0.003834594245 -1583.53456124980 -0.001198533183 -1583.53465194848 -0.000090698676 -1583.53465998481 -0.000008036333 -1583.53466152041 -0.000001535601 -1583.53466284248 -0.000001322062 -1583.53476548596 -0.000102643485 -1583.53476501612 0.000000469840 -1583.53476555236 -0.000000536239 -1583.53476606839 -0.000000516035 -1583.53476614092 -0.000000072530 -1583.53476614548 -0.000000004560 -1583.53476614566 -0.000000000172 -1583.53476614569 -0.000000000034 -1583.53476614570 -0.000000000014 -1583.53476615 21 1.578793854999e+03 -8.442061398777e+03 2.916207902815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854685. IVT= 277922 IEndB= 277922 NGot= 939524096 MDV= 24246144 LenX= 24246144 LenY= 24160439 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.48040134e-01 -1.25109827e+00 -3.64762163e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 8 8 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 0.019135198 0.020761055 0.000208165 0.007883680 -0.001271166 0.036061521 0.043211513 0.010198387 0.008424416 0.019310492 -0.080417263 0.020563715 -0.017830602 0.087195717 -0.021491572 0.003159430 0.028903957 -0.005334688 -0.016749585 -0.021712385 0.000838828 -0.017351771 0.003661755 -0.005579656 0.005721254 -0.003876479 0.002268017 0.003765926 0.009183484 -0.000897423 -0.010043468 0.061930238 -0.014640520 0.009083665 -0.063511878 0.017667033 0.017849503 -0.068436436 0.017879233 -0.017691300 0.020569069 -0.006887689 -0.006579091 0.025075963 -0.005194200 0.003810012 -0.013422534 0.005923836 -0.004762300 -0.011054509 0.000988506 -0.010059694 0.007591887 -0.003974962 -0.003390467 -0.011652195 0.001457723 -0.008589246 0.008729109 -0.003828136 -0.001764173 0.000419480 -0.009290646 -0.004844010 -0.002347929 -0.027377090 0.012639585 -0.001889290 0.016014077 0.001152416 -0.001194966 -0.006976031 0.007347746 -0.002094883 0.002064676 0.010015580 -0.004427401 -0.012454297 0.006880336 -0.002809584 0.002265387 0.004153842 0.006190259 -0.000207302 -0.004085512 -0.004664238 -0.000060554 -0.005649481 0.001841782 -0.001741413 0.006580888 0.003714309 0.001591392 -0.013398695 -0.002672194 -0.003024283 -0.037907772 -0.000094831 -0.009242237 -0.007340990 0.002905824 0.005238738 -0.000773582 0.001502474 0.006354729 -0.002576485 0.000049033 -0.005429153 0.005543983 -0.001206756 0.002292647 0.004143174 -0.001666866 -0.004470787 0.087195717 0.019220652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1583.57243953792 -1583.57264106294 -0.000201525024 -1583.57247208449 0.000168978449 -1583.57264230813 -0.000170223641 -1583.57265545917 -0.000013151039 -1583.57272594256 -0.000070483386 -1583.57272547544 0.000000467116 -1583.57272621113 -0.000000735689 -1583.57272648301 -0.000000271876 -1583.57272655057 -0.000000067561 -1583.57272655181 -0.000000001242 -1583.57272655286 -0.000000001049 -1583.57272655297 -0.000000000117 -1583.57272655292 0.000000000058 -1583.57272655 14 1.576930679609e+03 -8.341838919403e+03 2.867269904743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854685. IVT= 277922 IEndB= 277922 NGot= 939524096 MDV= 24246144 LenX= 24246144 LenY= 24160439 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 -100.723639 -18.832283 -18.792084 -18.776623 -18.760320 -14.029604 -10.007893 -10.005431 -10.004362 -9.996733 -9.993142 -9.990881 -9.987517 -9.944045 -9.940596 -9.940312 -9.939029 -9.931126 -9.930344 -9.927447 -9.925302 -9.924330 -9.923826 -9.923425 -9.921685 -9.917646 -9.202290 -7.028660 -7.014448 -7.013169 -1.014134 -0.994140 -0.952914 -0.949941 -0.872243 -0.825032 -0.808267 -0.793184 -0.782657 -0.737363 -0.710485 -0.706306 -0.694374 -0.690445 -0.682607 -0.634511 -0.611270 -0.598917 -0.572425 -0.571743 -0.563914 -0.538853 -0.529290 -0.516940 -0.501822 -0.486964 -0.478555 -0.460705 -0.450030 -0.443780 -0.437558 -0.434294 -0.425776 -0.418649 -0.408607 -0.403760 -0.399286 -0.395341 -0.393303 -0.389673 -0.382406 -0.374232 -0.370738 -0.367090 -0.354246 -0.339006 -0.336327 -0.334861 -0.327537 -0.327244 -0.316772 -0.315980 -0.312227 -0.303762 -0.281754 -0.268503 -0.250461 -0.247207 -0.243040 -0.241817 -0.236609 -0.220009 -0.219813 -0.193825 -0.142597 -0.093061 -0.067395 -0.054312 -0.046507 -0.042758 -0.034897 -0.003252 0.004360 0.039024 0.076357 0.083424 0.084746 0.092999 0.098737 0.107524 0.114824 0.119767 0.121034 0.125513 0.131581 0.137963 0.138682 0.145259 0.148673 0.152579 0.169906 0.175634 0.184495 0.192112 0.193877 0.199772 0.202606 0.210555 0.217382 0.224985 0.232780 0.236672 0.248840 0.252924 0.257729 0.260047 0.262738 0.267264 0.271144 0.275338 0.278691 0.280014 0.288473 0.297094 0.300722 0.311708 0.316016 0.321405 0.325181 0.328660 0.338164 0.340906 0.343702 0.344410 0.349290 0.356511 0.358357 0.360590 0.365783 0.366830 0.371114 0.375670 0.377074 0.379211 0.385763 0.391799 0.393657 0.397029 0.402247 0.410651 0.412227 0.414651 0.425235 0.432368 0.438408 0.450919 0.456783 0.467057 0.469133 0.471091 0.473786 0.475979 0.481819 0.494979 0.507357 0.516921 0.526706 0.533817 0.538020 0.548665 0.569288 0.572842 0.582695 0.587409 0.592501 0.603982 0.606766 0.619386 0.626629 0.630865 0.643592 0.651189 0.667214 0.675640 0.690217 0.699704 0.707098 0.717455 0.740852 0.755238 0.768199 0.785303 0.799113 0.813965 0.819308 0.825487 0.849033 0.860719 0.871292 0.887196 0.896803 0.903884 0.910008 0.926268 0.931726 0.947634 0.965403 0.969718 0.981068 0.997116 1.011870 1.022729 1.031590 1.033596 1.046397 1.059637 1.070246 1.074169 1.105994 1.107355 1.132579 1.145637 1.152509 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74385 1.22398 0.97523 1.00897 1.09928 0.91505 1.79147 1.79327 1.80223 0.22789 0.22778 0.22740 0.78347 0.80603 0.91595 0.70493 0.73631 0.94512 1.13224 0.85945 0.93482 0.91613 0.98841 1.29603 1.16991 0.18050 0.44652 0.39606 1.13233 0.85937 0.95157 0.89905 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-0.03102 -0.08233 0.19569 1.17438 0.81383 0.72823 0.79569 0.84284 0.86204 0.86566 0.15583 0.08837 0.28585 1.17438 0.81396 0.75545 0.56591 0.91144 0.95057 0.74870 0.04666 0.20905 0.21372 1.17439 0.81396 0.75596 0.56240 0.90779 0.95442 0.74703 0.05195 0.19528 0.21418 1.17443 0.81410 0.75756 0.54077 0.93348 0.91516 0.74892 0.08986 0.03649 0.21425 1.17442 0.81411 0.75671 0.54072 0.94137 0.90461 0.75475 0.14010 -0.02318 0.22404 1.17450 0.81402 0.77846 0.31105 0.81177 0.83011 0.87466 -0.12647 0.21082 -0.06236 1.17434 0.81413 0.75214 0.51233 0.94578 0.79151 0.89583 0.14731 0.24957 0.04498 1.17435 0.81412 0.75061 0.54718 0.89804 0.78357 0.94775 0.03824 0.23972 0.18962 1.17443 0.81414 0.75706 0.52969 0.90697 0.75047 0.94203 -0.04683 0.23818 0.14202 1.17443 0.81417 0.75813 0.51774 0.93320 0.75030 0.91657 0.11621 0.24230 -0.03101 1.17441 0.81419 0.75441 0.53096 0.92663 0.76467 0.91633 0.09218 0.24547 0.02799 0.50965 0.19519 0.51016 0.19600 0.51493 0.24531 0.51485 0.24455 0.48639 0.17247 0.45885 0.15202 0.42652 0.17863 0.51229 0.22739 0.51118 0.22804 0.51489 0.25280 0.51512 0.25143 0.51495 0.25153 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 Cl O O O O 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 0.071783 -0.320077 -0.352298 -0.291549 -0.336288 -0.640218 0.215121 0.158006 0.290734 0.300459 -0.177513 0.103170 -0.091658 0.149305 0.313861 -0.612698 -0.389827 -0.377361 -0.225038 -0.227654 0.383444 -0.327908 -0.383183 -0.208153 -0.192051 -0.247253 0.295153 0.293833 0.239761 0.240594 0.341136 0.389125 0.394857 0.260316 0.260783 0.232315 0.233453 0.233518 0.00000 2.64782979e-01 -1.20834818e+00 -2.27755637e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6730 -3.0713 -0.5789 3.1970 -117.7635 -167.7707 -152.1527 -3.0662 0.3804 0.1844 28.1322 -21.8751 -6.2571 -3.0662 0.3804 0.1844 -82.5908 -48.6973 2.9493 -23.5267 -53.5978 -20.1283 22.7291 -8.6478 18.5009 -5.4500 -9778.3375 -2489.2977 -684.3318 -86.7467 229.1984 -114.7100 120.7797 112.3685 136.0025 -2448.5951 -2066.6908 -531.9446 24.5202 97.0578 -85.0384 0 -1583.5727266 8.86E-9 2.088E-4 20.9155807,-16.2635811,-4.6519996,-2.2796363,0.2828278,0.1371248 C01 [X(C20H12Cl1N1O4)] 0.264783 -1.2083482 -0.2277556 @ -0.000292091 -0.000151599 0.000052691 -0.000189044 -0.000159294 0.000183459 -0.000459260 -0.000415982 0.000002638 -0.000072036 -0.000324885 0.000053120 -0.000146825 -0.000165412 0.000196701 0.000273159 -0.000261355 -0.000007446 0.000132952 -0.000201236 0.000221431 0.000180246 0.000231341 0.000110080 0.000118947 -0.000270668 0.000295039 0.000016739 0.000256774 0.000131494 -0.000214394 0.000770970 -0.000607130 0.000107458 0.000620826 -0.000127427 -0.000041018 -0.000559937 -0.000428672 0.000243546 0.000215712 0.000011278 -0.000096626 -0.000169189 0.000090394 -0.000014167 0.000087899 -0.000181516 0.000007897 0.000034765 -0.000039759 0.000046565 -0.000022351 0.000018430 0.000118884 -0.000031511 0.000010512 0.000095739 0.000063308 -0.000009376 0.000328938 0.000056841 -0.000526162 -0.000149322 0.000061721 0.000622639 -0.000280748 0.000007174 -0.000117592 -0.000048508 -0.000016144 -0.000039953 0.000040570 0.000002189 0.000043656 -0.000067512 0.000013075 0.000071604 -0.000082514 0.000037484 -0.000027182 -0.000077211 -0.000064439 0.000004284 0.000008763 0.000047623 -0.000011674 0.000023846 -0.000043209 0.000010098 0.000011688 0.000105735 -0.000079965 -0.000210081 0.000078043 0.000180558 0.000510253 0.000217517 0.000087763 0.000150397 -0.000054682 -0.000186052 0.000049963 -0.000019812 -0.000033629 0.000032481 0.000013069 0.000054729 -0.000038534 0.000005049 -0.000047959 -0.000019137 0.000004589 0.000018896 353.67129999999975 AuxInfo=1/0/N:26,24,25,19,20,22,23,17,18,21,9,10,7,8,16,12,11,13,14,15,1,6,4,5,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s1s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s24s25;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000118673 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H12ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.67129999999975 0 1 AuxInfo=1/0/N:26,24,25,19,20,22,23,17,18,21,9,10,7,8,16,12,11,13,14,15,1,6,4,5,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s1s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s24s25;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26704.inp" -scrdir="/scratch/" chk=000118673-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000118673 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 35 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000805 0.000217 0.101700 0.020169 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.474343e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2314.0656417502 292 684 292 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.67129999999975 AuxInfo=1/0/N:26,24,25,19,20,22,23,17,18,21,9,10,7,8,16,12,11,13,14,15,1,6,4,5,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s1s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s24s25;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.115523 0.000000 2.985327 4.880193 0.000000 6.906978 5.129967 6.129981 0.000000 5.341652 6.445063 2.468188 5.546677 0.000000 5.196715 2.694956 5.605083 2.628012 6.129835 0.000000 4.659979 3.720614 3.751387 2.417534 3.715824 2.454925 0.000000 4.111566 4.235840 2.440998 3.712050 2.404432 3.747097 1.438919 0.000000 6.941606 6.229236 5.148305 2.414112 3.707584 4.395154 2.531869 2.892852 0.000000 6.589030 6.548510 4.300350 3.712779 2.420017 5.226469 2.920101 2.524719 1.428524 0.000000 6.124519 4.915472 4.961817 1.295058 4.251842 2.907307 1.464828 2.520963 1.491040 2.545799 0.000000 4.138874 2.404801 4.239817 2.878893 4.881705 1.366928 1.431873 2.477299 3.851988 4.351851 2.511360 0.000000 5.248783 5.695001 2.827389 4.237284 1.309416 4.980514 2.527522 1.459458 2.513866 1.473289 2.942491 3.825128 0.000000 2.781989 3.769017 1.360762 4.915487 2.787849 4.245043 2.499869 1.431929 4.324082 3.817470 3.837806 2.879267 2.471989 0.000000 2.781048 1.403475 3.689357 4.326131 5.059033 2.421340 2.481594 2.836547 5.012359 5.198472 3.828973 1.449764 4.295163 2.459300 0.000000 1.794068 2.468044 2.412988 5.141061 4.222147 3.704685 2.866858 2.467661 5.197012 4.992127 4.331664 2.480252 3.786314 1.434667 1.396368 0.000000 8.343345 7.423434 6.533517 2.832827 4.875652 5.290176 3.825725 4.310021 1.417175 2.456415 2.509682 5.019157 3.806352 5.741203 6.291420 6.584644 0.000000 7.752162 7.946467 5.174758 4.880005 2.852506 6.620083 4.339160 3.823118 2.466097 1.419064 3.840912 5.770879 2.504266 4.976115 6.581352 6.259530 2.832819 0.000000 9.277643 8.670063 7.129061 4.241045 5.095912 6.660239 4.983000 5.167932 2.451147 2.828915 3.807574 6.278401 4.302201 6.557853 7.463238 7.579095 1.408443 2.448748 0.000000 9.017880 8.900443 6.546890 5.090492 4.259134 7.232856 5.190799 4.973380 2.838844 2.448673 4.329744 6.595375 3.794726 6.237676 7.588606 7.440765 2.452351 1.407175 1.420235 0.000000 3.289398 1.434268 5.487172 6.181925 7.258762 3.734847 4.789092 5.184167 7.272658 7.536533 5.986465 3.531550 6.614826 4.544720 2.471704 3.189203 8.468200 8.910480 9.699484 9.897075 0.000000 3.545000 2.495233 5.389150 6.365331 7.082732 4.218625 4.918666 5.183091 7.253748 7.434310 6.083956 3.881752 6.507965 4.554211 2.953136 3.410316 8.443960 8.746481 9.607806 9.743456 1.410641 0.000000 4.078798 2.402639 6.641561 7.300186 8.541586 4.723277 6.056587 6.482416 8.551568 8.854850 7.216402 4.728568 7.925428 5.778230 3.689225 4.363446 9.717935 10.238537 10.981716 11.217278 1.409037 2.465971 0.000000 4.489492 3.763368 6.499440 7.640615 8.269832 5.500704 6.290365 6.509292 8.554093 8.714380 7.410198 5.273730 7.777477 5.815968 4.357311 4.702534 9.711795 9.986823 10.856569 10.981808 2.426569 1.413090 2.831393 0.000000 4.922394 3.703563 7.564763 8.427190 9.540712 5.891690 7.207688 7.577268 9.669649 9.944390 8.356533 5.919203 8.988565 6.811251 4.882832 5.429931 10.827729 11.306392 12.078768 12.297559 2.427192 2.835213 1.411873 2.446307 0.000000 5.102251 4.237958 7.507844 8.583066 9.425830 6.226008 7.313414 7.594805 9.677083 9.888304 8.447268 6.151487 8.929657 6.832899 5.156773 5.575238 10.831313 11.199329 12.028367 12.197015 2.806804 2.456275 2.454123 1.413994 1.415283 0.000000 8.782110 7.474084 7.268606 2.465350 5.827311 5.085753 4.134224 4.917369 2.158496 3.436597 2.680004 5.104939 4.670125 6.334890 6.486071 6.992831 1.094297 3.926830 2.191406 3.455403 8.517346 8.550757 9.703255 9.797543 10.808237 10.857014 0.000000 7.760634 8.371150 4.961454 5.835214 2.497292 7.342603 4.950192 4.140697 3.445580 2.163192 4.706781 6.357119 2.689988 5.057337 6.975372 6.439830 3.926711 1.094223 3.452315 2.189861 9.280613 9.071697 10.607683 10.273869 11.642474 11.497697 5.020484 0.000000 10.339570 9.591866 8.224344 4.892570 6.168096 7.435773 5.954713 6.235972 3.442550 3.924213 4.681624 7.188346 5.397496 7.636804 8.433677 8.622642 2.173098 3.439168 1.095303 2.183122 10.623163 10.535010 11.886018 11.765942 12.978656 12.930141 2.530324 4.359386 0.000000 9.923679 9.957281 7.317172 6.160747 4.918210 8.327848 6.260136 5.948692 3.933952 3.441691 5.424807 7.673292 4.675084 7.145625 8.628444 8.405866 3.442690 2.172853 2.184114 1.095121 10.939880 10.752162 12.268058 11.968767 13.336202 13.205653 4.362305 2.530009 2.512753 0.000000 5.209940 2.293873 6.134091 3.574288 6.947850 1.018987 3.367882 4.543785 5.412866 6.210060 3.925694 2.067111 5.862625 4.800507 2.588342 3.979180 6.294169 7.612973 7.671352 8.249872 3.203185 3.889918 3.978711 5.074071 5.139735 5.607242 6.039493 8.303811 8.428685 9.344726 0.000000 6.116888 3.728530 6.167331 1.808937 6.302345 1.033910 2.609012 4.035412 3.947104 5.004377 2.490826 2.045587 5.057631 4.819103 3.342772 4.520144 4.617132 6.330478 6.019729 6.756773 4.736468 5.119804 5.708803 6.362291 6.839147 7.127833 4.257117 7.165643 6.701063 7.845655 1.816011 0.000000 4.049376 5.695473 1.069173 6.068122 1.478382 6.006234 3.843627 2.408420 4.688707 3.624086 4.813708 4.653903 2.196453 1.941678 4.400895 3.274020 6.002777 4.298353 6.422832 5.697627 6.381651 6.227998 7.591715 7.356213 8.534840 8.436315 6.846635 3.967648 7.512189 6.393082 6.665612 6.414739 0.000000 3.512709 2.756396 4.735725 5.742385 6.216235 3.938698 4.209930 4.395577 6.408222 6.531893 5.346219 3.407298 5.635586 3.885552 2.672775 3.000328 7.601895 7.804881 8.708715 8.799196 2.183411 1.094822 3.455857 2.186002 3.930015 3.451261 7.775848 8.122455 9.644496 9.787720 3.876144 4.744953 5.468110 0.000000 4.398286 2.584756 6.980168 7.434130 8.859396 4.828394 6.285506 6.766190 8.770505 9.117327 7.408145 4.927463 8.216814 6.095295 3.949675 4.676801 9.912208 10.510592 11.195371 11.466661 2.167389 3.446207 1.093911 3.924967 2.195157 3.455923 9.861358 10.902341 12.084093 12.525135 4.016796 5.795476 7.926078 4.343985 0.000000 5.078329 4.657233 6.765217 8.037121 8.417378 6.131979 6.703472 6.837548 8.798935 8.900151 7.762213 5.846779 7.989018 6.184450 5.033440 5.250490 9.924615 10.098635 11.000970 11.080905 3.418939 2.169699 3.926775 1.095388 3.440956 2.180520 10.046510 10.347341 11.897351 12.026831 5.818866 6.913317 7.549251 2.507916 5.020293 0.000000 5.745740 4.571512 8.507993 9.332253 10.539530 6.748268 8.182815 8.573022 10.657374 10.955396 9.316423 6.858501 9.996035 7.783360 5.828336 6.376698 11.801327 12.326405 13.072086 13.313682 3.419871 3.930549 2.170508 3.440714 1.095341 2.181656 11.746884 12.664523 13.961575 14.358784 5.922071 7.681852 9.501102 5.025343 2.526349 4.349219 0.000000 6.018406 5.332520 8.417823 9.580237 10.353786 7.261115 8.347052 8.599970 10.668398 10.864015 9.459728 7.211801 9.901168 7.816695 6.233024 6.595530 11.806085 12.150696 12.988181 13.147377 3.901643 3.446783 3.445441 2.179981 2.181714 1.094842 11.825360 12.426599 13.880219 14.141840 6.632234 8.133749 9.343216 4.355025 4.364013 2.513600 2.515768 0.000000 C20H12ClNO4 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 0 353.67129999999975 AuxInfo=1/0/N:26,24,25,19,20,22,23,17,18,21,9,10,7,8,16,12,11,13,14,15,1,6,4,5,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s1s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s24s25;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4330247 0.1062232 0.0914127 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= 17020 NPrTT= 88152 LenC2= 13942 LenP2D= 43678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.02D-05 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 276 276 276 276 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1583.19295961146 -1582.15604736606 1.036912245404 -1583.08106873749 -0.925021371431 -1583.24743444234 -0.166365704857 -1583.54388255326 -0.296448110912 -1583.55392757036 -0.010045017105 -1583.56648611704 -0.012558546680 -1583.57166741261 -0.005181295570 -1583.57259155297 -0.000924140361 -1583.57267249076 -0.000080937789 -1583.57267732559 -0.000004834833 -1583.57267825151 -0.000000925917 -1583.57276677165 -0.000088520135 -1583.57276654604 0.000000225608 -1583.57276632743 0.000000218612 -1583.57276716872 -0.000000841294 -1583.57276736110 -0.000000192379 -1583.57276737366 -0.000000012556 -1583.57276737444 -0.000000000779 -1583.57276737445 -0.000000000009 -1583.57276737446 -0.000000000016 -1583.57276737450 -0.000000000042 -1583.57276737 22 1.576930380196e+03 -8.341838329844e+03 2.867269540524e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855745. IVT= 278982 IEndB= 278982 NGot= 4160749568 MDV= 3245470556 LenX= 3245470556 LenY= 3245384851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927588344. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 2.94D+03 4.72D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 7.57D+02 3.10D+00. 114 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 2.31D+00 1.71D-01. 114 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 2.14D-03 4.17D-03. 101 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 7.27D-07 5.91D-05. 24 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.14D-10 9.18D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 2.58D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 584 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 487.571 -7.853 243.790 25.347 13.359 140.052 1048.067 -27.133 649.017 108.903 57.006 274.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3468.200S 2017-08-25T18:31:31.000+02:00 -100.72364 -18.83228 -18.79209 -18.77663 -18.76033 -14.02961 -10.00790 -10.00544 -10.00436 -9.99674 -9.99314 -9.99089 -9.98752 -9.94405 -9.94060 -9.94032 -9.93904 -9.93113 -9.93035 -9.92745 -9.92531 -9.92433 -9.92382 -9.92343 -9.92168 -9.91764 -9.20229 -7.02866 -7.01445 -7.01317 -1.01413 -0.99414 -0.95292 -0.94995 -0.87224 -0.82503 -0.80827 -0.79318 -0.78266 -0.73737 -0.71049 -0.70631 -0.69437 -0.69045 -0.68261 -0.63451 -0.61127 -0.59892 -0.57243 -0.57174 -0.56391 -0.53886 -0.52929 -0.51694 -0.50182 -0.48697 -0.47856 -0.46071 -0.45003 -0.44378 -0.43756 -0.43430 -0.42578 -0.41865 -0.40861 -0.40376 -0.39929 -0.39534 -0.39331 -0.38967 -0.38241 -0.37424 -0.37074 -0.36709 -0.35425 -0.33901 -0.33633 -0.33486 -0.32754 -0.32725 -0.31677 -0.31598 -0.31223 -0.30376 -0.28174 -0.26851 -0.25046 -0.24721 -0.24304 -0.24182 -0.23661 -0.22002 -0.21981 -0.19382 -0.14260 -0.09306 -0.06740 -0.05431 -0.04651 -0.04276 -0.03490 -0.00325 0.00436 0.03902 0.07636 0.08343 0.08475 0.09298 0.09873 0.10752 0.11481 0.11976 0.12104 0.12551 0.13158 0.13796 0.13868 0.14526 0.14867 0.15257 0.16989 0.17561 0.18447 0.19208 0.19387 0.19976 0.20259 0.21054 0.21737 0.22497 0.23275 0.23665 0.24884 0.25290 0.25772 0.26002 0.26273 0.26725 0.27113 0.27531 0.27867 0.27999 0.28846 0.29708 0.30072 0.31168 0.31600 0.32141 0.32516 0.32865 0.33817 0.34090 0.34370 0.34441 0.34928 0.35650 0.35834 0.36058 0.36579 0.36684 0.37111 0.37567 0.37705 0.37921 0.38574 0.39178 0.39364 0.39702 0.40225 0.41064 0.41223 0.41465 0.42522 0.43234 0.43841 0.45092 0.45679 0.46704 0.46913 0.47108 0.47377 0.47596 0.48181 0.49499 0.50735 0.51692 0.52669 0.53383 0.53801 0.54866 0.56927 0.57284 0.58269 0.58739 0.59249 0.60398 0.60676 0.61937 0.62660 0.63085 0.64358 0.65115 0.66721 0.67564 0.69020 0.69970 0.70707 0.71745 0.74087 0.75521 0.76820 0.78529 0.79910 0.81399 0.81933 0.82550 0.84905 0.86073 0.87129 0.88719 0.89680 0.90389 0.91002 0.92627 0.93174 0.94765 0.96539 0.96973 0.98103 0.99711 1.01186 1.02272 1.03156 1.03358 1.04640 1.05963 1.07025 1.07417 1.10601 1.10736 1.13256 1.14567 1.15250 1.16298 1.17653 1.19136 1.20454 1.20728 1.22981 1.25044 1.25967 1.28035 1.29473 1.31510 1.34287 1.43876 1.47241 1.50833 1.64181 1.72171 1.75790 1.81963 5.87945 5.89998 5.92545 8.87845 22.21062 22.27089 22.42133 22.48454 22.50538 22.54013 22.54972 22.56245 22.56462 22.60175 22.61443 22.63377 22.65772 22.68803 22.70125 22.71918 22.72169 22.75356 22.77258 22.79229 31.48568 41.52418 41.53341 41.55861 41.56519 217.79305 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 Cl O O O O 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 0.071842 -0.320074 -0.352294 -0.291457 -0.336232 -0.640002 0.215522 0.158181 0.290757 0.300436 -0.177845 0.102893 -0.091834 0.149270 0.313878 -0.612992 -0.389766 -0.377342 -0.225021 -0.227655 0.383493 -0.327959 -0.383148 -0.208117 -0.192071 -0.247253 0.295138 0.293828 0.239756 0.240598 0.341123 0.389112 0.394868 0.260339 0.260780 0.232283 0.233452 0.233515 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 O O O O N C C C C C C C C C C C C C C C C C C C C 0.071842 -0.320074 0.042574 -0.291457 -0.336232 0.090232 0.215522 0.158181 0.290757 0.300436 -0.177845 0.102893 -0.091834 0.149270 0.313878 -0.612992 -0.094628 -0.083514 0.014735 0.012943 0.383493 -0.067620 -0.122369 0.024166 0.041381 -0.013738 0.00000 -2.31622004e-01 -1.16833882e+00 4.04070310e-01 4.87570806e+02 -7.85250260e+00 2.43789675e+02 2.53465138e+01 1.33591861e+01 1.40051672e+02 -0.0015 -0.0006 0.0001 4.0838 6.8812 10.6984 20.9902 34.8148 41.2155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9251 34.7341 41.2090 54.5759 86.2726 118.5379 133.4072 161.3146 166.1408 166.8622 183.3216 224.3210 234.0602 239.9994 286.9672 314.9991 326.7060 339.1630 353.1634 390.5099 409.4195 411.7852 424.7653 427.5358 447.2071 452.1177 478.4684 487.5626 513.7051 530.6633 538.9412 588.2678 596.1729 607.0474 628.2757 662.7222 682.3335 685.2993 687.2595 697.6444 728.4574 733.2210 757.0440 777.0838 802.6758 804.0948 820.9331 831.8493 848.9401 863.3921 904.5800 911.6024 931.2662 968.4613 975.1933 986.8706 989.4928 997.3954 1013.7508 1015.3019 1019.9431 1032.1602 1035.4234 1079.4729 1087.0857 1125.5506 1148.0706 1164.1110 1171.9917 1172.7100 1185.2707 1200.3991 1251.6825 1264.1667 1300.5877 1310.1785 1342.8666 1353.7026 1385.2567 1387.8127 1407.1045 1416.6264 1441.5680 1444.0777 1458.6635 1468.6129 1470.1595 1500.8907 1530.4585 1552.4965 1573.3637 1592.1907 1597.7493 1607.9466 1609.3924 1617.4384 2328.7302 3134.7757 3136.9389 3142.9393 3152.8546 3155.6486 3164.7620 3165.9068 3173.1913 3176.4839 3292.8970 3614.1157 6.3688 5.2847 4.5258 9.1628 7.3280 6.2736 6.7191 8.1723 8.2899 8.5220 6.3032 5.6430 6.8486 6.7598 13.4638 6.5445 5.5367 8.6070 5.0444 8.6343 2.9009 7.1082 5.7887 4.4257 9.8797 6.4448 3.5873 8.2755 5.7428 7.9845 8.1417 7.1452 1.1478 6.7302 7.6667 6.5009 6.1450 5.8578 2.7754 4.7416 3.1669 6.2096 1.5684 6.8188 2.9776 2.4589 1.1321 1.2504 3.4874 7.7383 1.6114 4.7874 1.7223 1.3744 5.8456 4.8745 1.3977 1.3888 5.1543 1.3652 2.1642 2.0903 1.0584 1.4989 2.4306 3.7909 1.9129 1.7845 1.1164 1.1138 1.5807 3.0773 2.5378 1.9039 4.8426 1.3490 5.3529 4.3778 7.8580 7.6936 7.1498 3.4828 4.4006 2.3650 3.6932 2.8078 2.2364 5.9877 6.7872 2.4221 2.5980 3.0390 5.5758 6.7076 6.6682 7.5491 1.0829 1.0851 1.0864 1.0888 1.0904 1.0935 1.0946 1.0965 1.1000 1.1008 1.0606 1.0907 0.0016 0.0038 0.0045 0.0161 0.0321 0.0519 0.0705 0.1253 0.1348 0.1398 0.1248 0.1673 0.2211 0.2294 0.6533 0.3826 0.3482 0.5833 0.3707 0.7758 0.2865 0.7101 0.6154 0.4766 1.1642 0.7762 0.4839 1.1591 0.8929 1.3248 1.3933 1.4569 0.2404 1.4612 1.7830 1.6822 1.6856 1.6209 0.7724 1.3597 0.9901 1.9669 0.5296 2.4260 1.1303 0.9367 0.4495 0.5098 1.4808 3.3987 0.7769 2.3440 0.8800 0.7595 3.2754 2.7971 0.8063 0.8140 3.1209 0.8292 1.3264 1.3120 0.6685 1.0291 1.6923 2.8296 1.4856 1.4248 0.9035 0.9025 1.3084 2.6126 2.3426 1.7926 4.8263 1.3644 5.6873 4.7267 8.8843 8.7305 8.3406 4.1181 5.3881 2.9057 4.6299 3.5681 2.8480 7.9471 9.3667 3.4395 3.7892 4.5392 8.3863 10.2178 10.1762 11.6359 3.4599 6.2826 6.2987 6.3369 6.3863 6.4156 6.4595 6.4752 6.5260 6.5441 6.7758 8.3940 0.8425 0.4564 0.1088 1.2634 1.5577 0.1063 1.9498 0.1034 0.2249 0.8462 0.5872 0.3981 2.1427 0.0688 2.0416 5.3533 0.8852 4.6665 13.9160 1.7712 0.1262 24.6718 3.1138 2.4694 21.3384 1.4453 14.9194 14.3922 3.3733 3.9564 5.9140 2.1317 137.7202 4.8788 13.0753 3.1865 6.8002 3.0383 13.0806 19.4831 23.8381 4.7504 78.7709 25.0398 32.2740 66.0795 106.2570 2.8262 0.7390 5.1267 0.1655 18.3719 0.6958 0.6685 42.4236 7.2491 0.9506 3.4629 42.3784 0.3216 7.0877 10.1972 128.3475 12.4437 11.9249 20.5633 2.6123 245.3664 36.6733 5.6814 130.2336 247.1055 85.7554 13.4641 567.5130 9.4837 298.5852 37.9682 6.4329 3.9524 13.4317 105.8534 286.9161 8.7786 33.8731 10.5811 121.5406 408.3207 80.7340 56.8617 11.4590 77.8208 89.8630 18.9157 27.5749 21.3131 125.4284 2.8511 4.2156 6.9533 10.8524 24.5361 1.3568 14.9672 32.6317 11.1507 60.8431 125.1566 17 8 8 8 8 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 -0.01 -0.08 0.08 0.03 -0.11 0.09 -0.03 -0.05 0.08 0.07 -0.01 0.02 -0.02 0.00 0.02 0.05 -0.06 0.09 0.03 -0.03 0.05 0.01 -0.03 0.05 0.05 0.02 -0.04 0.03 0.02 -0.04 0.05 -0.01 0.02 0.03 -0.06 0.08 0.00 0.00 0.01 -0.01 -0.05 0.08 0.01 -0.08 0.09 -0.01 -0.07 0.09 0.07 0.04 -0.09 0.03 0.05 -0.09 0.08 0.07 -0.14 0.05 0.07 -0.15 -0.03 0.00 0.00 -0.11 0.03 0.00 0.00 0.05 -0.08 -0.17 0.13 -0.08 -0.06 0.16 -0.17 -0.15 0.20 -0.17 0.09 0.04 -0.09 0.01 0.05 -0.09 0.09 0.09 -0.19 0.05 0.09 -0.19 0.06 -0.08 0.11 0.07 -0.05 0.07 -0.03 -0.03 0.06 -0.13 -0.02 0.07 0.07 0.02 -0.08 -0.24 0.16 -0.08 -0.04 0.21 -0.23 -0.19 0.28 -0.24 0.04 0.08 0.02 0.00 0.09 0.00 0.06 0.04 0.02 -0.06 0.00 0.11 0.06 0.00 -0.01 -0.05 0.05 0.10 -0.01 0.02 0.07 0.02 0.02 0.04 -0.01 -0.01 0.01 0.02 -0.01 -0.03 -0.03 0.00 0.07 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