Gaussian 09 GINC-KIMIK2032 CBGUSER 000271861 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 486.04439999999977 0 1 AuxInfo=1/0/N:30,28,29,22,23,13,14,15,16,19,12,10,11,18,20,17,25,21,27,26,31,24,2,1,4,3,6,8,9,7,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,29.1,30.1/rA:43ClClClClOO1O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10;s10;s10;s11s13;s11s14;;s6s11;s5s18;s17;s1s17;s12;s12;s5s7s17;s2s20;s3s21;s4s25s26;s22;s23;s28s29;s8s9s20;s13;s14;s15;s16;s19;s19;s22;s23;s28;s29;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32179.inp" -scrdir="/scratch/" chk=000271861.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271861 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 35 35 35 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 19 19 20 20 21 22 22 23 23 25 26 28 28 29 29 30 21 25 26 27 19 24 18 24 31 43 31 12 13 14 15 16 18 22 23 15 32 16 33 34 35 20 21 24 19 36 37 25 31 26 28 38 29 39 27 27 30 40 30 41 42 1.7015 1.7016 1.6999 1.6991 1.4495 1.381 1.2094 1.2021 1.3591 1.0119 1.2059 1.48 1.4057 1.4041 1.4031 1.4051 1.4905 1.4037 1.4037 1.3944 1.0903 1.3946 1.0903 1.0908 1.094 1.4028 1.4023 1.4944 1.527 1.1074 1.1096 1.3997 1.5017 1.4041 1.3972 1.0891 1.3972 1.0893 1.4045 1.4019 1.3987 1.0892 1.3987 1.0893 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 19 31 12 12 13 15 15 16 10 10 22 10 10 15 10 10 16 11 11 13 11 11 14 20 20 21 6 6 11 5 5 5 18 18 36 17 17 25 1 1 17 12 12 28 12 12 29 5 5 7 2 2 20 3 3 21 4 4 25 22 22 30 23 23 30 28 28 29 8 8 9 5 8 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 24 43 13 14 14 16 18 18 22 23 23 15 32 32 16 33 33 13 34 34 14 35 35 21 24 24 11 19 19 18 36 37 36 37 37 25 31 31 17 26 26 28 38 38 29 39 39 7 17 17 20 27 27 21 27 27 25 26 26 30 40 40 30 41 41 29 42 42 9 20 20 117.6104 111.8703 120.1078 120.2092 119.6828 119.6059 122.5102 117.8746 120.0667 120.0667 119.8666 120.2169 119.7402 120.0424 120.0025 119.9068 120.0859 120.1454 120.6621 119.1883 120.3376 119.3466 120.3152 119.7035 121.5327 118.7634 122.3706 122.5597 115.0307 106.2404 105.8032 110.5587 111.6089 112.7685 109.591 119.9976 120.2033 119.7907 119.5634 120.085 120.3516 119.9108 120.0049 120.0831 119.9101 120.0033 120.0846 123.1185 107.3931 129.4718 119.3248 120.3385 120.3362 120.0379 120.109 119.8529 120.1346 120.1215 119.7439 120.1785 119.8486 119.973 120.1793 119.8415 119.9791 119.954 120.0245 120.0215 123.3717 109.7137 126.9069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 19 19 43 43 13 13 14 14 12 12 14 14 12 12 13 13 16 16 18 18 15 15 18 18 15 15 16 16 10 10 23 23 10 10 22 22 10 10 32 32 10 10 33 33 21 21 24 24 20 20 24 24 20 20 21 21 6 6 6 11 11 11 17 17 31 31 17 17 25 25 1 1 17 17 12 12 38 38 12 12 39 39 2 2 20 20 3 3 21 21 22 22 40 40 23 23 41 41 5 5 5 5 5 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 19 19 19 24 24 31 31 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 23 23 23 23 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 24 24 24 24 19 19 19 19 19 19 25 25 25 25 31 31 31 31 26 26 26 26 28 28 28 28 29 29 29 29 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 18 36 37 7 17 9 20 22 23 22 23 15 32 15 32 16 33 16 33 13 34 13 34 14 35 14 35 6 19 6 19 28 38 28 38 29 39 29 39 11 34 11 34 11 35 11 35 25 31 25 31 1 26 1 26 5 7 5 7 5 36 37 5 36 37 2 27 2 27 8 9 8 9 3 27 3 27 30 40 30 40 30 41 30 41 4 26 4 26 4 25 4 25 29 42 29 42 28 42 28 42 136.9203 -104.3233 14.253 7.7923 -173.5625 -16.8365 164.112 -123.1021 56.9294 57.0719 -122.8966 179.6996 -0.044 -0.4735 179.7829 179.8094 0.6097 -0.0173 -179.217 0.6238 -178.6331 179.4859 0.2289 -1.117 178.6122 179.9686 -0.3022 -153.9284 28.2895 24.9523 -152.8298 179.8687 0.2787 -0.1627 -179.7527 179.8714 0.385 -0.0972 -179.5836 0.1674 179.4353 179.9102 -0.8219 0.8138 -178.9128 -179.988 0.2855 1.4236 -177.5231 -178.78 2.2732 179.3131 -0.7352 -0.4889 179.4628 51.9899 -129.48 -128.2119 50.3182 -1.8938 -116.7585 119.3667 175.8836 61.0189 -62.8559 178.5347 -1.2006 -2.5142 177.7505 -113.4223 67.5684 67.6288 -111.3805 -0.0808 179.7684 179.9677 -0.1831 0.2688 -179.7633 179.8585 -0.1736 0.2522 -179.7305 179.7381 -0.2446 0.4899 -179.4543 -179.7775 0.2784 0.3175 -179.7384 -179.5316 0.4126 -0.1145 179.8592 179.9176 -0.1087 -0.1469 179.8794 179.8358 -0.138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 128954 LenC2= 17232 LenP2D= 51356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 1.56D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00526 0.00640 0.00830 0.01094 0.01519 0.01664 0.01726 0.01733 0.01739 0.01986 0.02025 0.02038 0.02045 0.02048 0.02049 0.02051 0.02057 0.02070 0.02075 0.02083 0.02088 0.02091 0.02103 0.02105 0.02106 0.02110 0.02111 0.02115 0.02117 0.02118 0.02347 0.02684 0.02954 0.03559 0.05412 0.05636 0.06142 0.07404 0.11350 0.12022 0.15184 0.15883 0.15947 0.15985 0.15991 0.15999 0.16000 0.16000 0.16010 0.16078 0.19435 0.20254 0.21991 0.22002 0.22012 0.22985 0.23312 0.23563 0.24144 0.24178 0.24906 0.24922 0.24963 0.24989 0.24999 0.25000 0.25002 0.25013 0.25045 0.25091 0.25178 0.25330 0.26009 0.26747 0.29323 0.29516 0.31887 0.32672 0.32836 0.33200 0.33917 0.34360 0.34719 0.34775 0.34781 0.34888 0.34899 0.34907 0.34917 0.34957 0.35570 0.35700 0.35752 0.35949 0.37057 0.38924 0.41413 0.41561 0.41624 0.41650 0.41773 0.42354 0.44142 0.44714 0.44954 0.45073 0.45214 0.45317 0.45452 0.45664 0.45881 0.45954 0.46383 0.47372 0.48609 0.54465 0.56880 0.68957 0.91354 1.01495 1.01994 18.22486 RFO step: Lambda=-6.08792847D-07. 1 2 0.00082925 0.00000030 0.00000017 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 3.40630 3.40703 3.39646 3.39162 2.77049 2.66064 2.40078 2.35404 2.57982 1.93796 2.36999 2.81161 2.69281 2.69531 2.69151 2.69047 2.80715 2.68984 2.68985 2.65458 2.06893 2.64978 2.06896 2.06974 2.06834 2.69334 2.67793 2.84262 2.90150 2.08930 2.09386 2.65556 2.86822 2.67426 2.66492 2.07065 2.66483 2.07070 2.67104 2.67563 2.67299 2.06998 2.67301 2.06995 2.06990 2.03170 1.90685 2.11280 2.11344 2.05694 2.06908 2.14566 2.06838 2.10880 2.10997 2.06442 2.11645 2.08538 2.08087 2.11414 2.08607 2.08243 2.10286 2.11201 2.06831 2.10691 2.06414 2.11206 2.08047 2.08111 2.12083 2.10266 2.13787 2.04260 1.91449 1.89976 1.91430 1.92546 1.92705 1.88234 2.09424 2.05181 2.13640 2.10217 2.07675 2.10365 2.10939 2.08999 2.08323 2.10954 2.09033 2.08266 2.14727 1.91737 2.21828 2.07588 2.09917 2.10807 2.10017 2.09010 2.09291 2.09891 2.09737 2.08691 2.09854 2.08961 2.09500 2.09843 2.08972 2.09500 2.08604 2.09853 2.09861 2.19479 1.95378 2.13042 2.67504 -1.49994 0.55573 0.17426 -2.94409 -0.56771 2.47670 -2.58984 0.55336 0.55280 -2.58719 3.13978 0.03204 -0.00283 -3.11056 -3.14141 0.03587 0.00119 -3.10471 0.00172 3.13953 3.13072 -0.01466 -0.00334 3.12493 -3.13291 -0.00463 -3.10190 0.02813 0.02710 -3.12606 3.14112 0.03606 -0.00204 -3.10710 3.13834 0.03601 -0.00169 -3.10401 0.00138 -3.13652 3.10920 -0.02870 0.00189 -3.12602 3.10787 -0.02004 -0.01456 -3.11589 3.08541 -0.01592 -3.09425 0.00955 0.08994 -3.08944 0.76907 -2.34808 -2.41514 0.75089 -0.13989 -2.23248 1.97174 3.01351 0.92093 -1.15804 -3.12146 0.00683 -0.02215 3.10614 -1.80139 1.24714 1.38150 -1.85315 -0.03237 3.10760 -3.13672 0.00325 0.00374 -3.12938 3.10894 -0.02418 0.00372 -3.12803 3.10622 -0.02554 -0.00863 3.13418 -3.13675 0.00607 -0.01148 3.12889 3.13173 -0.01109 -0.00169 3.13919 3.13141 -0.01091 -0.00201 3.14030 3.12972 -0.01116 -0.00002 -0.00002 -0.00004 -0.00004 0.00015 0.00001 -0.00016 0.00000 -0.00009 -0.00006 -0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00014 0.00004 0.00019 0.00004 0.00002 -0.00002 0.00001 -0.00009 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00007 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00013 0.00054 -0.00041 -0.00007 0.00014 -0.00006 0.00043 -0.00010 -0.00016 -0.00017 -0.00004 0.00003 -0.00002 0.00031 -0.00030 -0.00004 -0.00006 0.00010 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00032 0.00063 -0.00031 -0.00004 -0.00003 0.00007 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00013 0.00008 0.00014 0.00013 0.00001 -0.00008 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-0.00025 -0.00033 0.00029 0.00011 0.00044 0.00027 0.00017 0.00032 0.00002 0.00016 -0.00044 -0.00041 -0.00059 -0.00053 -0.00051 -0.00068 0.00000 -0.00003 0.00009 0.00006 0.00104 0.00066 0.00095 0.00058 -0.00019 -0.00017 -0.00002 0.00000 -0.00008 -0.00012 -0.00007 -0.00011 -0.00008 -0.00010 -0.00012 -0.00014 0.00023 0.00011 0.00026 0.00014 -0.00023 -0.00011 -0.00025 -0.00013 0.00004 0.00003 0.00009 0.00007 0.00004 0.00005 0.00005 0.00007 -0.00006 -0.00004 -0.00012 -0.00015 0.00005 -0.00033 -0.00017 -0.00001 0.00003 -0.00010 -0.00013 0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00013 0.00012 0.00007 -0.00007 0.00004 0.00001 -0.00008 -0.00003 -0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00010 0.00001 0.00006 -0.00001 -0.00005 -0.00001 -0.00005 0.00006 0.00001 0.00007 -0.00008 0.00000 0.00011 -0.00011 0.00004 0.00004 -0.00008 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00007 -0.00005 0.00009 -0.00008 -0.00001 -0.00020 0.00005 -0.00010 -0.00008 0.00028 0.00006 -0.00003 0.00024 -0.00021 0.00000 -0.00004 0.00004 0.00005 0.00006 -0.00011 0.00005 0.00011 -0.00016 0.00001 0.00018 -0.00019 -0.00002 -0.00001 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00002 0.00004 -0.00031 0.00024 -0.00006 -0.00025 -0.00021 -0.00068 -0.00030 0.00045 0.00004 -0.00053 -0.00051 -0.00060 -0.00059 -0.00009 -0.00008 -0.00002 0.00000 0.00012 0.00012 0.00005 0.00005 0.00003 0.00009 0.00005 0.00011 0.00001 0.00003 -0.00001 0.00001 0.00090 0.00098 0.00092 0.00100 0.00006 0.00007 0.00004 0.00006 0.00003 0.00009 0.00005 0.00011 -0.00002 -0.00008 -0.00003 -0.00009 -0.00005 -0.00007 -0.00004 -0.00006 -0.00011 -0.00019 -0.00032 -0.00040 0.00030 0.00011 0.00052 0.00033 0.00049 0.00089 0.00027 0.00067 -0.00002 0.00011 -0.00009 -0.00010 0.00002 -0.00018 0.00002 -0.00002 0.00012 0.00007 0.00122 0.00082 0.00113 0.00073 -0.00016 -0.00017 0.00002 0.00002 -0.00009 -0.00011 -0.00010 -0.00013 -0.00009 -0.00010 -0.00015 -0.00016 0.00022 0.00011 0.00027 0.00015 -0.00026 -0.00015 -0.00026 -0.00015 0.00004 0.00004 0.00007 0.00007 0.00004 0.00005 0.00005 0.00006 3.40625 3.40699 3.39634 3.39147 2.77055 2.66031 2.40061 2.35403 2.57985 1.93786 2.36986 2.81162 2.69280 2.69532 2.69150 2.69044 2.80713 2.68986 2.68985 2.65458 2.06892 2.64976 2.06895 2.06972 2.06835 2.69332 2.67796 2.84275 2.90163 2.08937 2.09380 2.65560 2.86824 2.67418 2.66490 2.07064 2.66481 2.07068 2.67099 2.67566 2.67299 2.06998 2.67300 2.06994 2.06990 2.03180 1.90686 2.11286 2.11343 2.05689 2.06907 2.14561 2.06845 2.10881 2.11004 2.06433 2.11645 2.08549 2.08076 2.11418 2.08611 2.08235 2.10288 2.11199 2.06832 2.10690 2.06415 2.11207 2.08045 2.08118 2.12077 2.10275 2.13779 2.04258 1.91428 1.89980 1.91420 1.92537 1.92733 1.88241 2.09422 2.05204 2.13619 2.10217 2.07671 2.10369 2.10945 2.09005 2.08312 2.10959 2.09044 2.08250 2.14728 1.91754 2.21809 2.07586 2.09915 2.10810 2.10015 2.09012 2.09291 2.09892 2.09738 2.08688 2.09855 2.08962 2.09498 2.09844 2.08972 2.09498 2.08600 2.09855 2.09864 2.19483 1.95347 2.13066 2.67498 -1.50020 0.55551 0.17358 -2.94439 -0.56726 2.47674 -2.59037 0.55285 0.55219 -2.58778 3.13969 0.03196 -0.00284 -3.11057 -3.14129 0.03599 0.00124 -3.10466 0.00175 3.13961 3.13076 -0.01456 -0.00334 3.12496 -3.13292 -0.00462 -3.10100 0.02911 0.02802 -3.12505 3.14118 0.03613 -0.00200 -3.10704 3.13837 0.03611 -0.00164 -3.10390 0.00136 -3.13660 3.10917 -0.02879 0.00185 -3.12608 3.10783 -0.02010 -0.01467 -3.11608 3.08509 -0.01633 -3.09395 0.00966 0.09046 -3.08911 0.76957 -2.34719 -2.41486 0.75156 -0.13991 -2.23237 1.97164 3.01341 0.92094 -1.15822 -3.12144 0.00680 -0.02203 3.10621 -1.80018 1.24796 1.38263 -1.85242 -0.03254 3.10743 -3.13670 0.00327 0.00365 -3.12950 3.10884 -0.02431 0.00363 -3.12813 3.10607 -0.02569 -0.00842 3.13429 -3.13648 0.00622 -0.01175 3.12874 3.13146 -0.01124 -0.00164 3.13922 3.13148 -0.01084 -0.00197 3.14035 3.12977 -0.01110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000633 0.000100 0.003967 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.125806e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 19 19 20 20 21 22 22 23 23 25 26 28 28 29 29 30 21 25 26 27 19 24 18 24 31 43 31 12 13 14 15 16 18 22 23 15 32 16 33 34 35 20 21 24 19 36 37 25 31 26 28 38 29 39 27 27 30 40 30 41 42 1.8025 1.8029 1.7973 1.7948 1.4661 1.4079 1.2704 1.2457 1.3652 1.0255 1.2541 1.4878 1.425 1.4263 1.4243 1.4237 1.4855 1.4234 1.4234 1.4047 1.0948 1.4022 1.0948 1.0953 1.0945 1.4253 1.4171 1.5043 1.5354 1.1056 1.108 1.4053 1.5178 1.4152 1.4102 1.0957 1.4102 1.0958 1.4135 1.4159 1.4145 1.0954 1.4145 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 19 31 12 12 13 15 15 16 10 10 22 10 10 15 10 10 16 11 11 13 11 11 14 20 20 21 6 6 11 5 5 5 18 18 36 17 17 25 1 1 17 12 12 28 12 12 29 5 5 7 2 2 20 3 3 21 4 4 25 22 22 30 23 23 30 28 28 29 8 8 9 5 8 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 24 43 13 14 14 16 18 18 22 23 23 15 32 32 16 33 33 13 34 34 14 35 35 21 24 24 11 19 19 18 36 37 36 37 37 25 31 31 17 26 26 28 38 38 29 39 39 7 17 17 20 27 27 21 27 27 25 26 26 30 40 40 30 41 41 29 42 42 9 20 20 116.4077 109.2545 121.0547 121.0913 117.854 118.5494 122.9371 118.5097 120.8251 120.8925 118.2823 121.2635 119.4836 119.2249 121.1312 119.5231 119.3146 120.4848 121.0095 118.5054 120.7169 118.2666 121.012 119.2024 119.2389 121.5143 120.4735 122.4907 117.0322 109.692 108.848 109.6812 110.3205 110.4117 107.8503 119.9913 117.5598 122.4067 120.4457 118.9891 120.5305 120.8594 119.7478 119.3601 120.8678 119.7671 119.3274 123.0297 109.857 127.098 118.939 120.2733 120.7833 120.3311 119.7537 119.9152 120.2587 120.1703 119.5709 120.2375 119.7259 120.0348 120.2311 119.7321 120.0344 119.5213 120.237 120.2417 125.752 111.9436 122.0639 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 = 0.0003|-DE/DX = -0.0003|-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 = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 24 24 24 19 19 43 43 13 13 14 14 12 12 14 14 12 12 13 13 16 16 18 18 15 15 18 18 15 15 16 16 10 10 23 23 10 10 22 22 10 10 32 32 10 10 33 33 21 21 24 24 20 20 24 24 20 20 21 21 6 6 6 11 11 11 17 17 31 31 17 17 25 25 1 1 17 17 12 12 38 38 12 12 39 39 2 2 20 20 3 3 21 21 22 22 40 40 23 23 41 5 5 5 5 5 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 19 19 19 24 24 31 31 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 23 23 23 23 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 24 24 24 24 19 19 19 19 19 19 25 25 25 25 31 31 31 31 26 26 26 26 28 28 28 28 29 29 29 29 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 18 36 37 7 17 9 20 22 23 22 23 15 32 15 32 16 33 16 33 13 34 13 34 14 35 14 35 6 19 6 19 28 38 28 38 29 39 29 39 11 34 11 34 11 35 11 35 25 31 25 31 1 26 1 26 5 7 5 7 5 36 37 5 36 37 2 27 2 27 8 9 8 9 3 27 3 27 30 40 30 40 30 41 30 41 4 26 4 26 4 25 4 25 29 42 29 42 28 42 28 153.2684 -85.9403 31.8407 9.9844 -168.6837 -32.5272 141.9046 -148.3867 31.7052 31.673 -148.2351 179.8959 1.8357 -0.162 -178.2221 -179.9895 2.0553 0.0683 -177.8868 0.0986 179.8817 179.3769 -0.84 -0.1916 179.0456 -179.5024 -0.2652 -177.7259 1.6116 1.5526 -179.1099 179.9729 2.066 -0.1166 -178.0235 179.8138 2.0635 -0.0966 -177.8469 0.079 -179.7094 178.1441 -1.6443 0.1085 -179.1076 178.0679 -1.1482 -0.8342 -178.5276 176.781 -0.9124 -177.2876 0.5471 5.1535 -177.0118 44.0647 -134.5353 -138.3772 43.0228 -8.0154 -127.9117 112.9722 172.6615 52.7652 -66.3509 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.04439999999977 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0.000000 7.216380 9.160700 9.984838 10.764020 4.050809 4.073089 4.508164 6.164046 5.767522 3.444916 2.198979 4.689719 2.154398 3.916012 1.095260 3.452047 6.204871 2.813180 2.606629 6.768542 7.247447 5.883848 5.053471 4.758960 8.170491 8.580626 8.989592 7.096852 6.425930 7.335098 6.075180 2.462152 5.010474 0.000000 9.279147 8.120526 11.131281 10.681023 5.000070 2.456147 6.858089 4.873299 5.381021 3.459740 2.168169 4.714213 3.911938 2.178440 3.432964 1.094520 7.138837 2.672995 4.196808 6.832385 8.489261 5.087718 5.902823 6.300862 7.961981 9.425399 9.194640 6.461288 7.120185 7.365607 5.529921 5.006462 2.502289 4.351216 0.000000 5.297712 7.464068 7.933010 8.770141 2.102159 3.218367 3.027841 4.599217 4.653846 5.187763 2.810158 6.576950 4.160890 5.158165 2.828481 4.162658 4.261726 2.181488 1.105610 4.941259 5.239722 7.565886 7.179354 2.915132 6.300982 6.546731 7.003822 8.881410 8.555382 9.326778 4.554641 4.634109 6.175266 2.274710 4.634714 0.000000 5.402633 6.932176 7.879254 8.467946 2.114545 3.142860 2.453176 4.347003 3.533038 5.335727 2.910530 6.732656 4.331522 5.268539 2.995205 4.241884 3.950553 2.184466 1.108026 4.472773 5.097367 7.856419 7.190854 2.553776 5.873663 6.372050 6.700788 9.157062 8.592852 9.489013 3.886535 4.830475 6.263463 2.469466 4.667248 1.789168 0.000000 12.717655 12.648050 15.067464 15.050780 8.763004 6.774821 10.184464 9.329626 9.687808 2.749217 5.040204 2.185064 4.066806 2.754228 5.032079 4.040485 11.119845 6.396783 7.552247 11.115220 12.363403 1.095741 3.440569 9.982321 12.342140 13.481514 13.475023 2.169010 3.917029 3.436950 9.929156 4.570877 2.258855 6.031622 4.550907 7.443060 7.841061 0.000000 11.649344 12.942443 14.422508 14.977493 8.369428 7.370570 8.792030 9.864044 9.287237 2.750953 5.043266 2.185296 2.755881 4.068935 4.044563 5.031125 10.535736 6.429023 6.910133 10.886943 11.660638 3.440680 1.095765 9.124577 12.264483 12.964445 13.242867 3.916832 2.168629 3.436627 9.882680 2.257369 4.571957 4.512865 6.042608 6.744603 6.608669 4.353281 0.000000 14.976688 15.088666 17.449187 17.510617 11.133332 9.224878 12.377452 11.793170 12.019204 4.703016 7.365075 3.453025 5.897918 5.078386 7.110965 6.443171 13.496047 8.783593 9.850813 13.537769 14.724187 2.172672 3.916855 12.292560 14.785773 15.883943 15.915717 1.095388 3.438437 2.179837 12.342939 6.039846 4.540100 8.014387 6.977521 9.679083 10.027905 2.490714 5.012219 0.000000 14.074301 15.341458 16.891375 17.448656 10.823824 9.672595 11.257375 12.222815 11.706197 4.703823 7.366849 3.453082 5.079488 5.898777 6.446761 7.108797 13.017818 8.806904 9.365082 13.352611 14.136241 3.916982 2.172677 11.604852 14.723145 15.445368 15.719929 3.438408 1.095369 2.179826 12.309747 4.539957 6.039903 6.938559 8.034399 9.145855 9.097042 5.012394 2.490235 4.346500 0.000000 15.586822 16.308345 18.281724 18.607860 12.021677 10.453505 12.849521 13.065618 12.904403 5.435830 8.302669 3.947989 6.291399 6.291155 7.674929 7.671833 14.336346 9.787102 10.616286 14.531095 15.517777 3.442102 3.442039 13.001637 15.855783 16.771104 16.931459 2.181967 2.182027 1.095344 13.390180 6.039491 6.039239 8.387124 8.418621 10.397469 10.561004 4.340417 4.340081 2.514369 2.514442 0.000000 6.503695 4.366176 7.636395 6.843346 2.722225 1.640743 4.831006 1.025524 2.499271 6.720434 4.007566 8.170082 6.453666 5.794786 5.237227 4.399237 3.911949 2.693296 3.262440 3.196888 5.239398 8.793732 9.141883 3.779930 4.161490 5.879684 5.433413 10.194837 10.496156 10.977599 1.959279 7.385680 6.335823 5.444026 3.849446 4.118289 3.895878 8.313754 8.949782 10.773312 11.274122 12.061188 0.000000 0.3235435 0.0354953 0.0326203 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 311 311 311 311 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 25651 NPrTT= 128954 LenC2= 17022 LenP2D= 50669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 2.03D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -3059.47109865389 -3059.15619491403 0.314903739861 -3059.66579166561 -0.509596751585 -3059.83639075041 -0.170599084794 -3059.94927264489 -0.112881894487 -3059.96688314038 -0.017610495484 -3059.97245519344 -0.005572053057 -3059.97272017524 -0.000264981806 -3059.97284018183 -0.000120006584 -3059.97284539790 -0.000005216073 -3059.97314546321 -0.000300065311 -3059.97315644577 -0.000010982556 -3059.97315104974 0.000005396027 -3059.97315781697 -0.000006767233 -3059.97315805929 -0.000000242314 -3059.97315806362 -0.000000004332 -3059.97315806422 -0.000000000598 -3059.97315806429 -0.000000000076 -3059.97315806424 0.000000000053 -3059.97315806 19 3.051255087824e+03 -1.414254912876e+04 4.570376884120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424896 IEndB= 424896 NGot= 939524096 MDV= 939250163 LenX= 939250163 LenY= 939115766 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. -2.40437252e+00 -7.74236581e-01 -2.68532252e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 17 17 17 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004632658 -0.037281897 0.037301127 0.010610954 0.035153373 -0.037219569 0.038979167 -0.029229980 0.016280871 0.046184484 0.004744340 -0.021295044 0.001235643 0.000639493 -0.013309198 0.032653808 0.035342826 -0.054655838 -0.012303384 0.002124438 0.068771757 -0.013498793 -0.004401327 -0.026331143 -0.027108687 0.045900765 0.045377707 -0.011055324 -0.000295031 0.002295869 0.009316504 0.001379390 -0.003646712 0.010459366 -0.000049842 -0.000327404 -0.001358503 0.001832761 0.007247736 0.001090697 -0.001009032 -0.008279586 0.003833768 -0.003921264 0.009496081 0.001153437 0.002776067 -0.011368514 0.001341444 0.001147716 0.006581799 -0.040075821 -0.032127082 0.049725302 0.002696613 -0.004770732 0.001677323 -0.002804718 0.000050207 0.000490023 0.003928051 0.025583633 -0.023638760 0.000929323 -0.002862034 -0.006483311 0.001614269 0.002968671 0.006454022 0.014735055 0.003452832 -0.055266340 -0.008714173 -0.022813164 0.026235318 -0.026902848 0.017486079 -0.008808413 -0.031435129 -0.001089948 0.012122503 -0.005437890 -0.006788007 -0.006371999 -0.004704579 0.006947777 0.006885565 -0.011142048 0.000030703 0.000466799 0.020420754 -0.035722530 -0.030356161 -0.002074552 -0.000472201 0.002470503 -0.002372512 0.000565693 -0.002215125 0.001178014 -0.000677829 0.002828304 0.001638350 0.000026787 -0.000009083 -0.006214550 0.002781532 0.001685049 0.000189086 -0.001560906 -0.002153616 0.002628270 -0.002967322 -0.002218955 0.002836414 0.002794838 0.001870409 -0.002404966 -0.002971148 -0.002252703 -0.002092292 0.002962248 0.002441061 -0.004626868 0.000044755 0.000211900 0.011306823 -0.005725647 0.007290447 0.068771757 0.018550860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3060.01771341884 -3060.01775212758 -0.000038708741 -3060.01775100806 0.000001119520 -3060.01775236554 -0.000001357477 -3060.01775239875 -0.000000033206 -3060.01775241709 -0.000000018339 -3060.01775241817 -0.000000001087 -3060.01775241810 0.000000000073 -3060.01775241823 -0.000000000130 -3060.01775242 9 3.049137989071e+03 -1.400878585962e+04 4.504579408720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424896 IEndB= 424896 NGot= 939524096 MDV= 939250163 LenX= 939250163 LenY= 939115766 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 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1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74385 1.22398 0.97520 1.00914 1.09962 0.91915 1.80397 1.79498 1.78806 0.22667 0.22794 0.22845 0.94524 0.82440 0.73658 0.91566 0.80640 0.67498 0.74386 1.22398 0.97523 1.00911 1.09949 0.91909 1.80380 1.79564 1.78754 0.22665 0.22786 0.22848 0.94330 0.83290 0.73022 0.91809 0.81849 0.66348 0.74385 1.22398 0.97513 1.00939 1.09896 0.91575 1.78944 1.79837 1.79920 0.22816 0.22770 0.22739 0.75664 0.86733 0.88076 0.67438 0.86571 0.85623 0.74386 1.22398 0.97516 1.00935 1.09967 0.91560 1.78414 1.80266 1.80016 0.22864 0.22725 0.22726 0.68837 0.92322 0.89370 0.58361 0.93548 0.86984 1.13240 0.85926 0.94956 0.90670 0.97328 1.25656 1.18861 0.17644 0.46783 0.36218 1.13244 0.85929 0.96193 0.88257 1.28214 1.01264 1.09923 0.42817 0.37011 0.25073 1.13256 0.85909 0.98092 0.86326 1.28723 1.01257 1.06727 0.41145 0.35819 0.21434 1.13230 0.85941 0.94907 0.88683 1.10896 1.23140 1.12148 0.30872 0.45849 0.33922 1.13255 0.85911 0.97724 0.86733 1.16864 1.03026 1.16936 0.36466 0.26038 0.38958 1.17442 0.81382 0.76059 0.46093 0.91788 0.74785 0.91441 -0.11144 0.17581 -0.21756 1.17433 0.81389 0.75153 0.46802 0.89069 0.81055 0.91650 -0.08831 0.20573 -0.24174 1.17436 0.81386 0.75383 0.45052 0.90089 0.78938 0.91251 -0.12654 0.17531 -0.18371 1.17436 0.81396 0.74884 0.57753 0.92183 0.77319 0.92318 0.08559 0.22319 0.16087 1.17437 0.81397 0.74974 0.57951 0.92933 0.77124 0.91675 0.08938 0.22862 0.13459 1.17438 0.81394 0.75105 0.59004 0.93424 0.75523 0.91967 0.06541 0.23504 0.10410 1.17440 0.81395 0.75493 0.57598 0.93151 0.73534 0.93548 0.07795 0.20257 0.15394 1.17428 0.81381 0.74850 0.46003 0.88590 0.85668 0.87856 -0.06376 0.02469 -0.14218 1.17463 0.81371 0.79236 0.36072 0.93412 0.67651 0.84625 0.01786 0.15030 0.05469 1.17432 0.81408 0.74079 0.67003 0.70523 0.98009 0.93540 0.03187 0.18371 0.12555 1.17434 0.81375 0.76067 0.39775 0.90915 0.82794 0.86570 -0.16581 0.06378 -0.11617 1.17442 0.81383 0.73338 0.74496 0.92390 0.82637 0.80027 0.15115 0.15590 0.05503 1.17439 0.81400 0.75218 0.56198 0.92377 0.77369 0.91268 0.06416 0.23125 0.17720 1.17439 0.81400 0.75223 0.56139 0.92882 0.77372 0.90781 0.08557 0.22628 0.15947 1.17458 0.81375 0.79801 0.27853 0.87249 0.74060 0.83741 0.09061 0.18211 0.07411 1.17438 0.81387 0.73297 0.73476 0.93102 0.83154 0.80200 0.09003 0.16311 0.06430 1.17439 0.81393 0.73330 0.68263 0.83716 0.85171 0.87346 -0.03280 0.13691 0.03234 1.17441 0.81391 0.73682 0.67663 0.80804 0.86993 0.87811 -0.03379 0.13660 0.03851 1.17442 0.81412 0.75535 0.53113 0.92232 0.76526 0.91678 0.03589 0.22630 0.09214 1.17442 0.81412 0.75529 0.53102 0.91772 0.76623 0.92043 0.00723 0.23012 0.11785 1.17443 0.81415 0.75756 0.53529 0.94328 0.75757 0.89670 0.14550 0.21199 -0.00387 1.17458 0.81382 0.79733 0.29755 0.84516 0.81751 0.78506 0.16607 0.12928 0.12771 0.51525 0.23704 0.51504 0.23547 0.51740 0.23973 0.50940 0.21137 0.50738 0.23439 0.50013 0.22248 0.51632 0.24293 0.51649 0.24369 0.51527 0.25163 0.51528 0.25172 0.51502 0.24808 0.43308 0.14694 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl Cl Cl O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.055723 0.052810 0.061629 0.068038 -0.272826 -0.279247 -0.186898 -0.395876 -0.219116 0.363299 0.298805 0.339588 -0.402543 -0.387486 -0.343100 -0.356047 0.363483 0.178853 -0.361055 0.468912 -0.379213 -0.385304 -0.383686 0.137810 -0.337984 -0.103039 -0.099174 -0.233696 -0.234423 -0.232605 0.045921 0.247711 0.249486 0.242865 0.279227 0.258229 0.277388 0.240741 0.239819 0.233109 0.233001 0.236892 0.419980 0.00000 -3.60363734e+00 -8.22618298e-01 2.95947856e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.1595 -2.0909 0.7522 9.4252 -170.1745 -213.7433 -204.6958 -3.9954 -1.3262 0.7872 26.0300 -17.5388 -8.4913 -3.9954 -1.3262 0.7872 -966.4830 -23.3061 -55.3946 -157.1396 13.1358 -18.0569 -263.7263 4.2417 -7.4530 -13.3147 -32463.0609 -1274.7787 -2782.1449 410.9233 -308.8240 514.2722 577.1179 -318.3283 565.0088 -6575.0868 -6241.9045 -643.0423 339.0256 -98.4728 164.4625 0 -3060.0177524 7.584E-9 3.155E-5 19.3527035,-13.0396367,-6.3130667,-2.9705109,-0.9859998,0.5852468 C01 [X(C22H12Cl4O5)] -3.6036373 -0.8226183 0.2959479 @ 0.000009450 0.000003883 -0.000027155 -0.000004284 -0.000007416 0.000021167 -0.000033880 0.000014611 -0.000020082 -0.000039773 0.000003301 0.000017893 0.000041741 0.000084186 0.000086110 -0.000149433 -0.000085353 0.000086004 -0.000002552 0.000017199 -0.000007305 0.000103806 -0.000022190 0.000031650 -0.000001672 -0.000045415 -0.000013431 -0.000039381 0.000001064 0.000002598 0.000026147 0.000003926 -0.000009818 0.000041916 -0.000001193 -0.000000203 0.000003897 0.000002496 -0.000016791 0.000006458 -0.000002618 0.000020508 -0.000016408 -0.000005176 0.000011641 -0.000009748 0.000002095 0.000008628 0.000030057 -0.000039762 -0.000016219 -0.000004058 0.000050560 -0.000051355 -0.000019086 -0.000046713 0.000000028 0.000002346 -0.000037425 -0.000022296 0.000030400 0.000006126 0.000013756 -0.000008944 0.000005903 0.000023232 -0.000005223 -0.000009340 -0.000021968 -0.000058285 -0.000014079 -0.000063468 0.000012835 -0.000001530 -0.000012017 -0.000001843 -0.000027079 0.000032215 0.000014424 0.000019492 -0.000043683 0.000016033 -0.000003528 -0.000001877 0.000011916 -0.000001213 0.000003556 -0.000012910 -0.000000185 0.000005019 0.000005160 0.000111458 -0.000017861 0.000010580 -0.000007369 0.000004650 0.000005857 0.000007044 -0.000003586 -0.000006771 -0.000000965 -0.000002534 -0.000003806 -0.000001155 -0.000002395 -0.000013758 -0.000014726 -0.000004554 0.000015993 -0.000017416 -0.000015805 -0.000009588 -0.000000221 -0.000005482 -0.000009177 -0.000000058 0.000011110 0.000001374 0.000004686 -0.000000045 0.000002841 -0.000007724 0.000005128 0.000001348 -0.000002165 0.000002538 0.000056003 0.000063984 -0.000007499 486.04439999999977 AuxInfo=1/0/N:30,28,29,22,23,13,14,15,16,19,12,10,11,18,20,17,25,21,27,26,31,24,2,1,4,3,6,8,9,7,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,29.1,30.1/rA:43ClClClClOO1O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10;s10;s10;s11s13;s11s14;;s6s11;s5s18;s17;s1s17;s12;s12;s5s7s17;s2s20;s3s21;s4s25s26;s22;s23;s28s29;s8s9s20;s13;s14;s15;s16;s19;s19;s22;s23;s28;s29;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000271861 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H12Cl4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 486.04439999999977 0 1 AuxInfo=1/0/N:30,28,29,22,23,13,14,15,16,19,12,10,11,18,20,17,25,21,27,26,31,24,2,1,4,3,6,8,9,7,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,29.1,30.1/rA:43ClClClClOO1O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10;s10;s10;s11s13;s11s14;;s6s11;s5s18;s17;s1s17;s12;s12;s5s7s17;s2s20;s3s21;s4s25s26;s22;s23;s28s29;s8s9s20;s13;s14;s15;s16;s19;s19;s22;s23;s28;s29;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-841.inp" -scrdir="/scratch/" chk=000271861-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 000271861 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 35 35 35 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000186 0.000049 0.091156 0.024805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.215709e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3395.0505631223 366 840 366 126 126 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.04439999999977 AuxInfo=1/0/N:30,28,29,22,23,13,14,15,16,19,12,10,11,18,20,17,25,21,27,26,31,24,2,1,4,3,6,8,9,7,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,29.1,30.1/rA:43ClClClClOO1O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10;s10;s10;s11s13;s11s14;;s6s11;s5s18;s17;s1s17;s12;s12;s5s7s17;s2s20;s3s21;s4s25s26;s22;s23;s28s29;s8s9s20;s13;s14;s15;s16;s19;s19;s22;s23;s28;s29;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423879 0.000000 3.196892 5.570008 0.000000 5.553978 3.226784 3.209912 0.000000 4.291616 5.383302 6.352580 6.764043 0.000000 6.997289 5.963227 8.685575 8.301751 2.734666 0.000000 3.097083 6.329865 5.737939 6.947976 2.333685 4.820739 0.000000 6.017647 3.396539 6.801395 5.832798 2.832839 2.621391 4.755956 0.000000 5.820419 3.847138 6.869629 6.148204 2.961415 3.303787 3.884678 2.331810 0.000000 10.432072 10.966307 12.944545 13.176467 6.623534 5.089691 7.707332 7.700032 7.622564 0.000000 7.867975 8.198608 10.172243 10.313902 3.820187 2.394746 5.240776 4.932217 4.972836 2.866839 0.000000 11.817489 12.420699 14.397767 14.662814 8.095867 6.546259 9.080502 9.160665 9.050437 1.487842 4.354680 0.000000 9.326412 10.553377 11.999692 12.510084 5.809559 4.850383 6.594978 7.354429 7.106182 1.424971 2.455994 2.536057 0.000000 10.317308 10.087166 12.573304 12.492450 6.229931 4.215758 7.666001 6.810733 6.957710 1.426294 2.456151 2.537658 2.442138 0.000000 7.998504 9.242696 10.610706 11.116622 4.406729 3.698333 5.276464 6.082297 5.846030 2.466079 1.424286 3.829182 1.404745 2.821039 0.000000 9.139150 8.707010 11.259061 11.098861 4.950750 2.813843 6.570291 5.412369 5.665128 2.463420 1.423737 3.827054 2.817637 1.402204 2.448237 0.000000 2.801076 4.104683 4.116014 4.635917 2.384090 4.715137 2.464768 3.339668 3.155097 8.951233 6.147597 10.419806 8.093741 8.535709 6.691560 7.222981 0.000000 6.675218 6.778475 8.781055 8.831656 2.454366 1.270436 4.212001 3.534687 3.715275 4.351515 1.485478 5.839260 3.835196 3.797492 2.556556 2.500524 4.744058 0.000000 5.304383 6.630997 7.690105 8.198857 1.466082 2.463152 2.759683 3.761177 3.590740 5.260786 2.576307 6.713575 4.367582 5.032448 2.962953 3.879885 3.738858 1.535410 0.000000 4.120777 2.770772 4.628783 4.102141 2.847586 4.402586 3.602818 2.390832 2.428507 9.109229 6.259691 10.591873 8.439580 8.490636 7.056276 7.119238 1.425252 4.792922 4.199797 0.000000 1.802538 4.622005 2.793204 4.106209 3.608443 6.069950 3.109633 4.580195 4.475106 10.175820 7.414083 11.629067 9.237051 9.832938 7.843612 8.540939 1.417099 6.045967 4.916250 2.451601 0.000000 12.857368 13.109963 15.340371 15.460053 9.011849 7.203533 10.214828 9.807811 9.937470 2.531829 5.228814 1.423404 3.773832 3.028111 4.952766 4.406729 11.367434 6.673288 7.704414 11.446506 12.597268 0.000000 12.267304 13.276768 14.983212 15.421281 8.796062 7.527966 9.456557 10.101024 9.728812 2.532677 5.230255 1.423409 3.028142 3.775438 4.409769 4.950999 11.048736 6.690682 7.354485 11.324465 12.211116 2.443799 0.000000 3.131157 5.290129 5.338247 6.138577 1.407949 4.039927 1.245702 3.598664 3.134049 7.681308 4.977581 9.123764 6.723943 7.421148 5.333540 6.192948 1.504251 3.707636 2.442912 2.527555 2.549400 10.143266 9.675820 0.000000 4.620980 1.802922 4.100566 2.788493 4.211834 5.574644 4.818611 3.190615 3.444421 10.434295 7.583364 11.917011 9.815057 9.740949 8.437637 8.353036 2.451210 6.108801 5.591921 1.405263 2.819222 12.723698 12.684017 3.819418 0.000000 2.779271 4.111293 1.797330 2.789298 4.767714 6.970642 4.476016 5.045001 5.103388 11.383642 8.567257 12.854019 10.516339 10.935629 9.114158 9.598168 2.459338 7.140291 6.156762 2.831509 1.415159 13.773403 13.488974 3.846068 2.444965 0.000000 4.102328 2.796026 2.785850 1.794770 5.013288 6.763092 5.181484 4.479383 4.685208 11.503114 8.644156 12.988268 10.778406 10.897066 9.379236 9.517763 2.841178 7.170118 6.442488 2.450660 2.450706 13.834543 13.708344 4.344196 1.413455 1.415884 0.000000 14.166043 14.500263 16.707365 16.863582 10.387553 8.608159 11.504028 11.210750 11.290181 3.828114 6.608367 2.464553 4.955843 4.414760 6.229801 5.804716 12.740885 8.065303 9.055040 12.839626 13.959720 1.410217 2.821512 11.489567 14.122732 15.153663 15.232132 0.000000 13.633535 14.650520 16.380491 16.827847 10.201167 8.881095 10.836668 11.467721 11.106032 3.828691 6.609494 2.464615 4.415148 4.956746 5.807907 6.227555 12.457490 8.079659 8.759534 12.730693 13.612616 2.821668 1.410165 11.079311 14.086664 14.895831 15.117510 2.444040 0.000000 14.531458 15.226691 17.201176 17.513212 10.930858 9.366073 11.792053 11.979426 11.828997 4.340487 7.207325 2.852646 5.221035 5.221151 6.595809 6.592953 13.247837 8.691788 9.529734 13.437682 14.435615 2.449187 2.449072 11.921101 14.762525 15.682754 15.837208 1.414486 1.414495 0.000000 5.312876 3.105418 6.145549 5.346154 2.581314 3.202312 3.916285 1.365182 1.254147 8.004568 5.206499 9.473170 7.490890 7.272902 6.167045 5.901213 2.517303 3.784486 3.610884 1.517798 3.822916 10.278760 10.258625 2.862522 2.562153 4.348257 3.857797 11.667452 11.649144 12.301489 0.000000 9.613386 11.377252 12.440073 13.175579 6.444417 5.816651 6.916810 8.242760 7.873187 2.182863 3.442249 2.750422 1.094833 3.437888 2.161886 3.912150 8.653010 4.715377 4.985630 9.133761 9.709285 4.066331 2.752259 7.216412 10.529105 11.040682 11.413896 5.033565 4.048012 5.032762 8.285663 0.000000 11.276645 10.588203 13.413007 13.142504 7.110797 4.855870 8.656870 7.361311 7.613736 2.184494 3.442375 2.753245 3.437883 1.094848 3.915485 2.160590 9.376232 4.660439 5.998830 9.211824 10.700747 2.754433 4.067797 8.342131 10.400169 11.743238 11.609779 4.048838 5.034239 5.033184 7.922035 4.349285 0.000000 7.216380 9.160700 9.984838 10.764021 4.050809 4.073090 4.508164 6.164047 5.767522 3.444916 2.198980 4.689719 2.154399 3.916012 1.095259 3.452047 6.204872 2.813180 2.606629 6.768542 7.247448 5.883848 5.053471 4.758960 8.170491 8.580627 8.989592 7.096853 6.425930 7.335098 6.075181 2.462152 5.010474 0.000000 9.279147 8.120526 11.131281 10.681023 5.000070 2.456146 6.858089 4.873299 5.381020 3.459739 2.168169 4.714213 3.911938 2.178440 3.432964 1.094521 7.138837 2.672994 4.196808 6.832385 8.489262 5.087718 5.902824 6.300862 7.961981 9.425399 9.194640 6.461288 7.120185 7.365606 5.529921 5.006461 2.502289 4.351216 0.000000 5.297712 7.464067 7.933011 8.770141 2.102159 3.218367 3.027841 4.599217 4.653846 5.187763 2.810158 6.576950 4.160890 5.158165 2.828480 4.162658 4.261727 2.181489 1.105609 4.941259 5.239722 7.565887 7.179354 2.915132 6.300982 6.546731 7.003822 8.881410 8.555381 9.326778 4.554641 4.634109 6.175266 2.274710 4.634714 0.000000 5.402633 6.932176 7.879254 8.467946 2.114544 3.142860 2.453176 4.347002 3.533037 5.335728 2.910530 6.732656 4.331522 5.268538 2.995205 4.241884 3.950553 2.184465 1.108025 4.472772 5.097367 7.856420 7.190855 2.553776 5.873663 6.372050 6.700787 9.157063 8.592853 9.489013 3.886535 4.830475 6.263464 2.469467 4.667248 1.789168 0.000000 12.717655 12.648049 15.067464 15.050780 8.763003 6.774821 10.184465 9.329625 9.687807 2.749217 5.040203 2.185064 4.066805 2.754228 5.032079 4.040485 11.119845 6.396783 7.552247 11.115219 12.363403 1.095742 3.440570 9.982321 12.342139 13.481514 13.475022 2.169011 3.917029 3.436950 9.929156 4.570877 2.258855 6.031622 4.550907 7.443060 7.841061 0.000000 11.649343 12.942442 14.422508 14.977493 8.369427 7.370570 8.792030 9.864044 9.287237 2.750953 5.043266 2.185296 2.755880 4.068936 4.044563 5.031124 10.535736 6.429022 6.910133 10.886943 11.660638 3.440681 1.095765 9.124577 12.264483 12.964445 13.242867 3.916832 2.168630 3.436627 9.882680 2.257368 4.571958 4.512864 6.042609 6.744602 6.608669 4.353281 0.000000 14.976687 15.088666 17.449187 17.510617 11.133332 9.224878 12.377452 11.793169 12.019203 4.703016 7.365074 3.453025 5.897917 5.078387 7.110966 6.443170 13.496047 8.783592 9.850812 13.537768 14.724187 2.172671 3.916855 12.292559 14.785772 15.883943 15.915717 1.095388 3.438436 2.179837 12.342939 6.039846 4.540100 8.014387 6.977520 9.679083 10.027905 2.490714 5.012219 0.000000 14.074300 15.341458 16.891374 17.448656 10.823823 9.672594 11.257375 12.222815 11.706196 4.703823 7.366848 3.453081 5.079488 5.898777 6.446761 7.108797 13.017818 8.806903 9.365081 13.352610 14.136241 3.916981 2.172676 11.604851 14.723144 15.445368 15.719929 3.438409 1.095370 2.179826 12.309747 4.539956 6.039903 6.938558 8.034398 9.145854 9.097042 5.012394 2.490234 4.346500 0.000000 15.586822 16.308344 18.281724 18.607860 12.021677 10.453505 12.849522 13.065617 12.904402 5.435830 8.302669 3.947989 6.291399 6.291155 7.674930 7.671833 14.336346 9.787102 10.616286 14.531095 15.517777 3.442101 3.442038 13.001636 15.855782 16.771104 16.931459 2.181967 2.182026 1.095344 13.390180 6.039491 6.039238 8.387124 8.418620 10.397468 10.561004 4.340417 4.340081 2.514369 2.514442 0.000000 6.503695 4.366175 7.636396 6.843346 2.722225 1.640743 4.831007 1.025523 2.499271 6.720434 4.007566 8.170082 6.453666 5.794786 5.237227 4.399237 3.911948 2.693296 3.262440 3.196888 5.239398 8.793732 9.141883 3.779930 4.161490 5.879684 5.433413 10.194838 10.496156 10.977599 1.959279 7.385680 6.335823 5.444026 3.849446 4.118289 3.895878 8.313753 8.949782 10.773312 11.274122 12.061188 0.000000 C22H12Cl4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.04439999999977 AuxInfo=1/0/N:30,28,29,22,23,13,14,15,16,19,12,10,11,18,20,17,25,21,27,26,31,24,2,1,4,3,6,8,9,7,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,29.1,30.1/rA:43ClClClClOO1O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10;s10;s10;s11s13;s11s14;;s6s11;s5s18;s17;s1s17;s12;s12;s5s7s17;s2s20;s3s21;s4s25s26;s22;s23;s28s29;s8s9s20;s13;s14;s15;s16;s19;s19;s22;s23;s28;s29;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3235434 0.0354953 0.0326203 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= 25651 NPrTT= 128954 LenC2= 17022 LenP2D= 50669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 2.03D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -3059.53737285507 -3058.85568134612 0.681691508949 -3059.54389586624 -0.688214520119 -3059.86683396865 -0.322938102417 -3059.97058284006 -0.103748871406 -3060.00589691890 -0.035314078843 -3060.01612150102 -0.010224582118 -3060.01692620905 -0.000804708030 -3060.01724048358 -0.000314274526 -3060.01725880525 -0.000018321676 -3060.01763578081 -0.000376975552 -3060.01765330070 -0.000017519899 -3060.01764013026 0.000013170448 -3060.01765753309 -0.000017402836 -3060.01765836097 -0.000000827874 -3060.01765837388 -0.000000012913 -3060.01765837678 -0.000000002898 -3060.01765837698 -0.000000000207 -3060.01765837696 0.000000000025 -3060.01765837684 0.000000000122 -3060.01765838 20 3.049138441759e+03 -1.400878657617e+04 4.504579912908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 425488 IEndB= 425488 NGot= 939524096 MDV= 939249571 LenX= 939249571 LenY= 939115174 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523296 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= 550000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 3.02D-14 1.00D-09 XBig12= 1.37D+03 2.65D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.02D-14 1.00D-09 XBig12= 3.14D+02 2.50D+00. 129 vectors produced by pass 2 Test12= 3.02D-14 1.00D-09 XBig12= 1.45D+00 1.96D-01. 129 vectors produced by pass 3 Test12= 3.02D-14 1.00D-09 XBig12= 2.46D-03 5.48D-03. 122 vectors produced by pass 4 Test12= 3.02D-14 1.00D-09 XBig12= 1.52D-06 9.42D-05. 38 vectors produced by pass 5 Test12= 3.02D-14 1.00D-09 XBig12= 2.91D-10 1.09D-06. 3 vectors produced by pass 6 Test12= 3.02D-14 1.00D-09 XBig12= 6.57D-14 3.30D-08. 3 vectors produced by pass 7 Test12= 3.02D-14 1.00D-09 XBig12= 3.30D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 682 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 335.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 566.756 14.577 290.664 16.983 23.025 149.250 907.225 55.468 639.623 51.366 90.241 295.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7519.500S 2018-03-15T10:46:42.000+01:00 -100.73488 -100.73336 -100.73003 -100.72723 -18.83726 -18.79962 -18.79261 -18.78606 -18.76612 -10.06440 -10.04475 -10.03452 -10.01356 -10.01165 -10.01135 -10.00598 -9.99568 -9.97692 -9.97161 -9.95719 -9.95250 -9.94959 -9.94407 -9.94120 -9.94065 -9.93839 -9.93082 -9.93068 -9.93008 -9.92950 -9.92940 -9.21370 -9.21220 -9.20891 -9.20605 -7.04022 -7.03879 -7.03543 -7.03251 -7.02570 -7.02455 -7.02409 -7.02310 -7.02089 -7.01978 -7.01789 -7.01715 -1.04277 -1.00923 -0.99238 -0.96392 -0.93017 -0.87847 -0.83374 -0.82311 -0.81869 -0.79892 -0.79013 -0.78107 -0.75154 -0.73181 -0.71549 -0.70980 -0.69800 -0.69552 -0.68272 -0.63095 -0.61929 -0.59909 -0.58926 -0.56336 -0.56084 -0.55288 -0.54634 -0.52684 -0.50954 -0.50495 -0.50081 -0.47907 -0.47125 -0.46521 -0.45617 -0.44651 -0.44434 -0.43425 -0.42503 -0.42299 -0.41919 -0.41507 -0.41160 -0.41105 -0.40836 -0.40665 -0.40324 -0.39557 -0.39487 -0.38877 -0.37763 -0.37233 -0.36293 -0.35799 -0.35116 -0.34192 -0.33972 -0.33675 -0.33140 -0.32707 -0.31898 -0.31338 -0.30959 -0.30587 -0.30454 -0.29221 -0.29131 -0.28259 -0.27957 -0.27173 -0.26498 -0.26358 -0.25916 -0.25179 -0.25050 -0.24995 -0.24167 -0.23387 -0.22747 -0.13484 -0.11296 -0.09028 -0.08372 -0.07356 -0.07076 -0.06010 -0.05993 -0.05018 -0.03659 -0.02090 -0.00100 0.00773 0.02160 0.05399 0.05721 0.06297 0.06935 0.08204 0.08960 0.10663 0.11066 0.11514 0.11927 0.12163 0.12324 0.13407 0.14153 0.15364 0.15544 0.16175 0.16409 0.17303 0.17724 0.18135 0.18465 0.18575 0.19595 0.19939 0.20479 0.21584 0.22328 0.23200 0.23587 0.23790 0.24236 0.24469 0.24926 0.25114 0.25676 0.25951 0.27028 0.27560 0.27743 0.28179 0.29231 0.29590 0.29931 0.30240 0.30806 0.31461 0.31738 0.31990 0.32303 0.32853 0.33220 0.33350 0.33750 0.34077 0.34612 0.34921 0.35151 0.35338 0.35974 0.35998 0.36511 0.36891 0.36966 0.37605 0.38000 0.38663 0.39209 0.39719 0.40085 0.40374 0.40854 0.41221 0.41749 0.42040 0.43134 0.43470 0.43883 0.44519 0.44628 0.45338 0.45938 0.46757 0.47250 0.47774 0.48583 0.49524 0.50123 0.50785 0.51018 0.52263 0.53435 0.54017 0.55615 0.56153 0.56842 0.58752 0.58973 0.59220 0.59460 0.59755 0.60474 0.61260 0.61317 0.62112 0.63448 0.63779 0.64153 0.64872 0.65388 0.66469 0.66976 0.67293 0.68560 0.69734 0.70757 0.71261 0.72057 0.72754 0.73391 0.74259 0.75393 0.76098 0.77338 0.78941 0.80417 0.80560 0.81500 0.81728 0.82990 0.84499 0.85292 0.87091 0.87703 0.90131 0.90981 0.91000 0.91504 0.92350 0.93164 0.93944 0.94299 0.95602 0.97229 0.97534 0.98469 0.99963 1.01217 1.02239 1.02814 1.02977 1.05136 1.06942 1.08377 1.09929 1.10798 1.11217 1.13841 1.14842 1.16217 1.17687 1.18036 1.20133 1.22080 1.22720 1.24190 1.24283 1.25484 1.29348 1.29668 1.32545 1.37179 1.45392 1.46235 1.61830 1.63812 1.66702 1.74128 1.81903 5.81842 5.82442 5.85338 5.85535 5.86306 5.87383 5.88505 5.88572 5.89770 5.90510 5.93208 5.98791 8.67857 8.82867 8.90229 8.94736 22.20513 22.25188 22.39831 22.46292 22.47843 22.51830 22.52230 22.53019 22.53653 22.53983 22.54544 22.56431 22.59669 22.64079 22.65243 22.65540 22.66175 22.68242 22.70908 22.74433 22.76590 22.77690 41.47114 41.50293 41.50664 41.54792 41.56086 217.56705 217.73806 217.82188 217.86374 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl Cl Cl O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.055730 0.052811 0.061582 0.068040 -0.272860 -0.279247 -0.186983 -0.395926 -0.219139 0.363170 0.298761 0.339689 -0.402413 -0.387496 -0.343042 -0.355947 0.363433 0.178909 -0.361317 0.469061 -0.379435 -0.385273 -0.383731 0.138163 -0.338022 -0.102705 -0.099297 -0.233788 -0.234403 -0.232568 0.045878 0.247684 0.249475 0.242841 0.279179 0.258271 0.277413 0.240712 0.239828 0.233153 0.232984 0.236851 0.419973 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Cl Cl O O O O O C C C C C C C C C C C C C C C C C C C C C C 0.055730 0.052811 0.061582 0.068040 -0.272860 -0.279247 -0.186983 0.024048 -0.219139 0.363170 0.298761 0.339689 -0.154729 -0.138021 -0.100201 -0.076768 0.363433 0.178909 0.174367 0.469061 -0.379435 -0.144561 -0.143903 0.138163 -0.338022 -0.102705 -0.099297 -0.000634 -0.001419 0.004282 0.045878 0.00000 3.56939748e+00 7.54249364e-01 -6.62714005e-01 5.66755621e+02 1.45772134e+01 2.90663603e+02 1.69825210e+01 2.30251897e+01 1.49249575e+02 -9.9003 -3.2429 -0.5308 -0.0025 -0.0023 -0.0021 9.7913 16.6061 29.4181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7556 16.0369 29.4107 37.1868 48.1919 55.7948 60.9713 70.4237 78.0106 81.2743 99.8443 108.9080 111.9090 143.2981 146.2900 168.0485 183.8263 199.9040 205.0715 215.0766 217.5371 237.7247 253.4076 271.9272 284.5183 289.7101 296.8951 309.7191 329.0806 346.9598 369.8988 389.0742 401.0355 406.0013 418.8664 434.2476 469.8626 509.6799 529.0287 541.3033 571.6002 582.2828 605.9264 612.4678 615.7107 629.6177 633.3183 652.8899 685.4583 695.9931 700.0127 713.6785 735.9603 748.3269 758.2402 773.5634 788.6561 810.9520 812.8216 835.6343 850.4623 860.3112 862.3742 872.3389 925.9625 940.5392 962.0490 976.9866 980.5282 988.5826 994.7475 999.8867 1001.9898 1009.5703 1023.3430 1040.0832 1055.4857 1087.8797 1109.7594 1130.3366 1176.8948 1179.2697 1193.8479 1205.7617 1215.6071 1220.7862 1254.6091 1294.0651 1308.2074 1316.8469 1333.7455 1335.4475 1342.4587 1358.3013 1363.6554 1379.1014 1404.4384 1425.9229 1438.5026 1443.7884 1477.2811 1515.9269 1519.4265 1546.7186 1557.6665 1578.6255 1587.4941 1610.6406 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