Gaussian 09 GINC-KIMIK2029 CBGUSER 000123885 EM64L-G09RevD.01 27-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 380.07726099999974 0 1 AuxInfo=1/0/N:15,25,22,23,18,19,17,21,16,10,11,9,12,13,14,8,24,20,2,1,7,4,5,6,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3,24.1,25.4/rA:47ClClP4OOO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;;s4;s3s8;s7s8;s3;s7;s11;s12;s12;s14;s14;s13;s13;s1s16;s17;s18;s19;s2s20s21;s22s23;s8;s9;s9;s10;s10;s11;s11;s12;s7;s15;s15;s15;s4;s5;s16;s17;s18;s19;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26534.inp" -scrdir="/scratch/" chk=000123885.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 000123885 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 35 35 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 3 4 4 5 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 25 20 24 5 6 9 11 8 38 39 10 12 34 9 10 26 27 28 29 30 13 31 32 14 15 33 18 19 16 17 35 36 37 20 40 21 41 22 42 23 43 24 24 44 25 45 25 46 47 1.7289 1.7285 1.6099 1.4876 1.8093 1.7696 1.4282 0.9726 0.9808 1.4563 1.4567 1.0195 1.5274 1.5302 1.0946 1.0963 1.0969 1.0975 1.0898 1.5018 1.0968 1.096 1.5158 1.5304 1.0988 1.3899 1.3897 1.3829 1.3829 1.0959 1.0962 1.096 1.3948 1.0868 1.3947 1.086 1.3948 1.0848 1.3948 1.0865 1.3948 1.3949 1.0871 1.3947 1.0862 1.3949 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 5 5 5 6 6 9 8 3 10 10 12 4 4 4 9 9 10 3 3 3 8 8 27 7 7 7 8 8 29 3 3 3 13 13 31 7 7 7 14 14 15 11 11 18 12 12 16 12 12 12 35 35 36 14 14 20 14 14 21 13 13 22 13 13 23 1 1 16 17 17 24 18 18 25 19 19 25 2 2 20 22 22 23 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 6 9 11 9 11 11 38 39 12 34 34 9 10 26 10 26 26 8 27 28 27 28 28 8 29 30 29 30 30 13 31 32 31 32 32 14 15 33 15 33 33 18 19 19 16 17 17 35 36 37 36 37 37 20 40 40 21 41 41 22 42 42 23 43 43 16 24 24 24 44 44 25 45 45 25 46 46 20 21 21 23 47 47 115.0758 102.1726 104.0616 113.0036 115.3596 105.8046 107.9097 119.4686 110.9602 109.6697 110.2667 108.542 107.6364 106.5637 114.876 109.3458 109.5388 114.1144 108.8257 108.4941 110.4772 108.7586 105.8249 112.5448 109.4749 110.3058 109.2998 106.9498 108.146 113.5207 110.1184 109.8177 109.7955 107.9972 105.2414 111.5385 109.441 108.4245 111.8233 109.2107 106.2077 119.6323 119.6405 120.7272 119.1471 119.1096 121.7433 112.466 110.7759 110.8079 107.4708 107.5535 107.5564 119.1251 120.9066 119.9672 119.1321 121.5549 119.3129 119.6322 120.7689 119.5972 119.6407 120.9688 119.3905 117.841 122.156 120.003 119.9957 119.0248 120.9795 119.9992 119.9624 120.0383 119.9928 120.0113 119.9958 122.1728 117.8263 120.0009 120.008 119.996 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 6 9 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 9 9 9 38 38 38 12 12 12 34 34 34 10 10 10 34 34 34 4 4 4 10 10 10 26 26 26 4 4 4 9 9 9 26 26 26 3 3 31 31 32 32 7 7 15 15 33 33 7 7 7 14 14 14 33 33 33 11 11 19 19 11 11 18 18 12 12 17 17 12 12 16 16 14 14 40 40 14 14 41 41 13 13 42 42 13 13 43 43 1 1 16 16 17 17 44 44 18 18 45 45 19 19 46 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 39 39 39 8 27 28 8 27 28 8 27 28 13 31 32 13 31 32 13 31 32 9 10 26 8 29 30 8 29 30 14 15 33 14 15 33 3 27 28 3 27 28 3 27 28 7 29 30 7 29 30 7 29 30 18 19 18 19 18 19 16 17 16 17 16 17 35 36 37 35 36 37 35 36 37 22 42 22 42 23 43 23 43 20 40 20 40 21 41 21 41 1 24 1 24 24 44 24 44 25 45 25 45 25 46 25 46 2 21 2 21 2 20 2 20 23 47 23 47 22 47 22 47 60.7781 -176.3808 -66.4274 164.899 -71.2142 43.4837 -70.8653 53.0215 167.7194 56.2737 -179.8395 -65.1416 72.7322 -50.8263 -166.2685 -54.2967 -177.8551 66.7027 179.9982 56.4398 -59.0025 -61.6714 63.2326 -179.3358 176.0718 -62.1673 56.7193 -61.8653 59.8956 178.7822 -59.5505 176.1773 60.737 178.7352 54.463 -60.9773 -177.2414 59.7649 -55.9725 62.2434 -60.7503 -176.4877 -61.3642 175.6421 59.9047 62.5406 -59.3197 -176.1723 -176.4474 61.6924 -55.1602 -52.9424 -174.8027 68.3447 90.0017 -89.9792 -146.2637 33.7554 -32.0149 148.0042 -61.5788 118.425 61.343 -118.6532 178.5967 -1.3995 58.9045 -61.3839 179.321 -65.201 174.5106 55.2155 175.7529 55.4645 -63.8306 -179.9766 -0.4569 0.0041 179.5238 179.9813 0.0087 0.0006 -179.972 179.9979 0.3853 -0.0061 -179.6187 -179.9952 -0.0822 0.0087 179.9217 -179.9328 0.0036 -0.3165 179.62 -0.009 179.9652 -179.924 0.0502 -0.004 179.8607 -179.5293 0.3353 -0.0054 -179.9788 179.9676 -0.0057 -0.0932 179.9296 179.9731 -0.0041 -179.9714 0.0067 0.0549 -179.9669 -0.0009 179.9569 -179.8654 0.0924 0.0056 -179.9522 179.9789 0.0211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 104784 LenC2= 18044 LenP2D= 53704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.34D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00253 0.00357 0.00369 0.00478 0.00582 0.00848 0.00876 0.01221 0.01305 0.01428 0.01654 0.01716 0.02100 0.02146 0.02156 0.02157 0.02158 0.02159 0.02161 0.02164 0.02175 0.02188 0.02193 0.02202 0.02209 0.02244 0.02274 0.02377 0.03122 0.03977 0.04272 0.04822 0.04978 0.05035 0.05383 0.05424 0.05572 0.05631 0.05647 0.05773 0.06092 0.06302 0.07837 0.08357 0.08553 0.08735 0.09103 0.09247 0.10357 0.12569 0.12738 0.12825 0.13246 0.14846 0.15760 0.15840 0.15991 0.15998 0.15999 0.16001 0.16001 0.16005 0.16008 0.16039 0.16069 0.16350 0.17274 0.17510 0.18448 0.19527 0.20030 0.20734 0.21919 0.21999 0.22018 0.22194 0.22547 0.22900 0.23499 0.23535 0.24572 0.24717 0.25037 0.25092 0.25416 0.25740 0.27001 0.29397 0.29724 0.30019 0.31234 0.31857 0.32216 0.32692 0.33831 0.33900 0.34038 0.34075 0.34092 0.34126 0.34130 0.34166 0.34254 0.34383 0.35046 0.35154 0.35194 0.35220 0.35260 0.35271 0.35296 0.35393 0.35446 0.36341 0.37813 0.41423 0.42321 0.42648 0.42787 0.43239 0.43866 0.44583 0.46444 0.46484 0.46740 0.46830 0.47339 0.47586 0.48082 0.49406 0.51191 0.52721 0.68222 0.76333 RFO step: Lambda=-3.42800841D-08. 1 2 0.00089415 0.00000086 0.00000082 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.43987 3.42613 3.31047 3.03439 3.55320 3.60024 2.80380 1.87678 1.87360 2.77824 2.78592 1.94065 2.91292 2.90815 2.08772 2.09117 2.08547 2.12082 2.09160 2.86131 2.08548 2.08647 2.90239 2.92725 2.11596 2.68293 2.68312 2.67150 2.67421 2.08727 2.09137 2.08466 2.65488 2.06870 2.66678 2.07201 2.66902 2.07038 2.67082 2.07230 2.66448 2.66548 2.06730 2.67316 2.07018 2.67301 2.07081 2.07055 2.01790 1.69249 1.81618 2.02412 1.97634 1.90746 1.88854 1.98088 2.03953 1.96106 1.98248 1.91839 1.93110 1.78794 1.98417 1.93898 1.89330 1.98185 1.84552 1.86861 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0.00003 0.00001 0.00003 -0.00002 0.00006 -0.00004 0.00001 -0.00032 -0.00034 -0.00031 -0.00029 -0.00031 -0.00028 -0.00002 0.00004 0.00001 -0.00010 -0.00004 -0.00007 -0.00002 0.00000 0.00000 0.00007 0.00010 0.00009 0.00007 0.00009 0.00008 0.00025 0.00022 0.00027 0.00016 0.00013 0.00018 0.00017 0.00014 0.00019 -0.00046 -0.00044 -0.00049 -0.00048 -0.00042 -0.00040 -0.00011 -0.00008 -0.00019 -0.00016 -0.00016 -0.00013 -0.00014 -0.00012 -0.00012 -0.00006 -0.00003 -0.00003 -0.00009 -0.00007 -0.00007 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00006 -0.00001 -0.00004 0.00004 -0.00002 0.00001 -0.00005 -0.00005 -0.00002 -0.00002 0.00001 -0.00006 0.00002 0.00000 0.00008 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00004 0.00001 0.00001 0.00004 0.00003 0.00003 0.00004 -0.00005 -0.00004 0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00014 -0.00006 0.00006 -0.00010 0.00010 0.00032 0.00017 0.00002 0.00004 0.00009 -0.00009 0.00001 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0.00390 0.00405 0.00398 0.00019 0.00023 0.00028 0.00027 0.00032 0.00037 0.00028 0.00033 0.00038 -0.00003 0.00003 -0.00001 0.00000 0.00006 0.00002 -0.00010 -0.00003 -0.00008 -0.00030 -0.00023 -0.00024 0.00036 0.00042 0.00039 0.00034 0.00040 0.00038 -0.00043 -0.00037 -0.00048 -0.00035 -0.00029 -0.00040 -0.00027 -0.00033 -0.00040 -0.00027 -0.00033 -0.00039 -0.00035 -0.00041 -0.00047 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00005 0.00002 0.00005 0.00001 -0.00059 -0.00046 -0.00072 -0.00059 -0.00056 -0.00043 0.00075 0.00089 0.00083 0.00097 0.00076 0.00090 0.00011 0.00007 0.00007 0.00009 0.00005 0.00005 0.00020 0.00017 0.00017 0.00013 0.00009 0.00000 -0.00004 -0.00012 -0.00020 0.00001 -0.00007 0.00010 0.00001 -0.00003 -0.00013 -0.00014 -0.00007 0.00000 0.00006 0.00000 0.00005 0.00010 0.00014 0.00001 0.00005 -0.00005 -0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00002 -0.00002 0.00007 0.00006 0.00000 0.00002 -0.00004 -0.00003 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 3.43973 3.42607 3.31053 3.03429 3.55330 3.60056 2.80397 1.87680 1.87364 2.77833 2.78583 1.94066 2.91287 2.90806 2.08773 2.09116 2.08547 2.12081 2.09161 2.86128 2.08548 2.08647 2.90250 2.92719 2.11600 2.68295 2.68315 2.67152 2.67416 2.08728 2.09137 2.08467 2.65487 2.06871 2.66682 2.07202 2.66902 2.07038 2.67083 2.07231 2.66454 2.66546 2.06731 2.67316 2.07018 2.67302 2.07082 2.07055 2.01793 1.69247 1.81612 2.02424 1.97630 1.90742 1.88850 1.98078 2.03946 1.96099 1.98257 1.91833 1.93108 1.78791 1.98427 1.93896 1.89331 1.98173 1.84560 1.86858 1.94866 1.92273 1.89196 1.91215 1.98134 1.90807 1.89568 1.90994 1.85513 1.93611 1.86432 1.84454 1.95647 1.95055 1.90654 1.93391 1.90134 1.95315 1.92705 1.86815 1.87953 2.10011 2.10312 2.07960 2.09228 2.11540 2.07521 1.92121 1.93275 1.93411 1.89540 1.89107 1.88817 2.10102 2.06829 2.11370 2.10753 2.09491 2.08069 2.09950 2.08838 2.09529 2.10229 2.08884 2.09201 2.06556 2.11329 2.10426 2.09179 2.11069 2.08061 2.09988 2.08746 2.09585 2.09629 2.09130 2.09559 2.12242 2.07423 2.08647 2.08880 2.09750 2.09688 0.82983 2.98070 -1.34876 3.06514 -1.07565 0.93921 -1.07185 1.07054 3.08540 1.18754 -2.95325 -0.93839 0.97770 -1.15922 3.09492 -1.22732 2.91895 0.88990 2.77049 0.63357 -1.39548 -1.06674 1.13898 -3.12898 2.98099 -1.17977 0.88809 -0.96535 1.15708 -3.05825 -1.21883 2.94105 0.86476 2.73711 0.61380 -1.46248 -2.92390 1.27476 -0.82841 1.18393 -0.90059 -3.00376 -0.95757 -3.04210 1.13792 1.14497 -1.02819 -3.04646 -2.96974 1.14029 -0.87798 -0.80333 -2.97649 1.28843 1.45110 -1.66129 -2.74963 0.42116 -0.60255 2.56825 -0.54689 2.62112 1.56124 -1.55393 -2.68088 0.48714 1.01706 -1.07904 3.10865 -1.11040 3.07668 0.98118 3.13878 1.04267 -1.05282 -3.11827 0.01640 -0.00549 3.12918 3.12016 -0.03157 0.00743 3.13889 -3.12104 0.04065 -0.00526 -3.12675 3.10920 -0.04374 -0.00622 3.12402 -3.11543 0.01316 0.00554 3.13412 0.00987 3.13645 -3.12047 0.00612 0.00103 -3.14037 -3.13361 0.00818 -0.00491 3.13313 -3.13635 0.00169 -0.01019 3.11877 -3.13842 -0.00945 3.12731 -0.00200 0.00046 -3.12885 0.00157 -3.13773 -3.14022 0.00367 0.00036 3.13966 -3.13767 0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000008 0.006385 0.000894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011481e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 3 4 4 5 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 25 20 24 5 6 9 11 8 38 39 10 12 34 9 10 26 27 28 29 30 13 31 32 14 15 33 18 19 16 17 35 36 37 20 40 21 41 22 42 23 43 24 24 44 25 45 25 46 47 1.8203 1.813 1.7518 1.6057 1.8803 1.9052 1.4837 0.9931 0.9915 1.4702 1.4742 1.0269 1.5415 1.5389 1.1048 1.1066 1.1036 1.1223 1.1068 1.5141 1.1036 1.1041 1.5359 1.549 1.1197 1.4197 1.4198 1.4137 1.4151 1.1045 1.1067 1.1032 1.4049 1.0947 1.4112 1.0965 1.4124 1.0956 1.4133 1.0966 1.41 1.4105 1.094 1.4146 1.0955 1.4145 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 5 5 5 6 6 9 8 3 10 10 12 4 4 4 9 9 10 3 3 3 8 8 27 7 7 7 8 8 29 3 3 3 13 13 31 7 7 7 14 14 15 11 11 18 12 12 16 12 12 12 35 35 36 14 14 20 14 14 21 13 13 22 13 13 23 1 1 16 17 17 24 18 18 25 19 19 25 2 2 20 22 22 23 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 6 9 11 9 11 11 38 39 12 34 34 9 10 26 10 26 26 8 27 28 27 28 28 8 29 30 29 30 30 13 31 32 31 32 32 14 15 33 15 33 33 18 19 19 16 17 17 35 36 37 36 37 37 20 40 40 21 41 41 22 42 42 23 43 43 16 24 24 24 44 44 25 45 45 25 46 46 20 21 21 23 47 47 115.6172 96.9726 104.0596 115.9736 113.2361 109.2895 108.2052 113.4958 116.8564 112.3607 113.5877 109.9155 110.644 102.4412 113.6844 111.0953 108.478 113.5514 105.7404 107.0635 111.6472 110.1642 108.4003 109.5625 113.5251 109.3225 108.6078 109.4318 106.2917 110.9405 106.82 105.6839 112.0947 111.7535 109.2339 110.8038 108.9325 111.9063 110.4183 107.0403 107.6879 120.327 120.4992 119.1532 119.8818 121.2018 118.8996 110.0734 110.7362 110.8171 108.5997 108.3534 108.1852 120.3776 118.5118 121.1002 120.7544 120.0261 119.2163 120.2924 119.6552 120.0512 120.4512 119.683 119.8633 118.3452 121.0824 120.5681 119.8493 120.9357 119.2094 120.3134 119.6027 120.0838 120.109 119.8223 120.0684 121.6074 118.843 119.5457 119.6796 120.1777 120.1426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 6 9 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 9 9 9 38 38 38 12 12 12 34 34 34 10 10 10 34 34 34 4 4 4 10 10 10 26 26 26 4 4 4 9 9 9 26 26 26 3 3 31 31 32 32 7 7 15 15 33 33 7 7 7 14 14 14 33 33 33 11 11 19 19 11 11 18 18 12 12 17 17 12 12 16 16 14 14 40 40 14 14 41 41 13 13 42 42 13 13 43 43 1 1 16 16 17 17 44 44 18 18 45 45 19 19 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 39 39 39 8 27 28 8 27 28 8 27 28 13 31 32 13 31 32 13 31 32 9 10 26 8 29 30 8 29 30 14 15 33 14 15 33 3 27 28 3 27 28 3 27 28 7 29 30 7 29 30 7 29 30 18 19 18 19 18 19 16 17 16 17 16 17 35 36 37 35 36 37 35 36 37 22 42 22 42 23 43 23 43 20 40 20 40 21 41 21 41 1 24 1 24 24 44 24 44 25 45 25 45 25 46 25 46 2 21 2 21 2 20 2 20 23 47 23 47 22 47 22 47.3221 170.5492 -77.5063 175.609 -61.6434 53.7965 -61.4281 61.3195 176.7594 68.0251 -169.2273 -53.7874 56.0199 -66.4203 177.3265 -70.32 167.2397 50.9866 158.7428 36.3026 -79.9505 -61.1027 65.2719 -179.2637 170.7777 -67.6195 50.8613 -55.3301 66.2727 -175.2466 -69.8091 168.5312 49.575 156.8446 35.185 -83.7712 -167.5116 73.0573 -47.4416 67.85 -51.5811 -172.08 -54.8451 -174.2761 65.2249 65.6024 -58.9117 -174.548 -170.1517 65.3342 -50.3021 -46.0289 -170.543 73.8207 83.176 -95.1582 -157.501 24.1648 -34.4914 147.1744 -31.378 150.1279 89.4051 -89.089 -153.6466 27.8593 58.2674 -61.8286 178.1081 -63.6263 176.2777 56.2144 179.8272 59.7312 -60.3321 -178.671 0.9348 -0.3145 179.2913 178.7784 -1.7971 0.4248 179.8493 -178.828 2.3288 -0.2993 -179.1425 178.1519 -2.502 -0.3567 178.9894 -178.5012 0.7512 0.3117 179.564 0.5644 179.7026 -178.7869 0.3513 0.0598 -179.9275 -179.5445 0.4681 -0.28 179.5167 -179.7034 0.0933 -0.5838 178.6915 -179.8155 -0.5402 179.1808 -0.1146 0.0277 -179.2677 0.0893 -179.7787 -179.9235 0.2085 0.0204 179.8884 -179.7758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.07726099999974 AuxInfo=1/0/N:15,25,22,23,18,19,17,21,16,10,11,9,12,13,14,8,24,20,2,1,7,4,5,6,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3,24.1,25.4/rA:47ClClP4OOO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;;s4;s3s8;s7s8;s3;s7;s11;s12;s12;s14;s14;s13;s13;s1s16;s17;s18;s19;s2s20s21;s22s23;s8;s9;s9;s10;s10;s11;s11;s12;s7;s15;s15;s15;s4;s5;s16;s17;s18;s19;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235376 0.000000 6.356310 6.669973 0.000000 7.651866 8.824872 4.053374 0.000000 7.729958 7.838079 1.609898 5.039938 0.000000 5.872810 5.574471 1.487633 4.707887 2.614356 0.000000 5.482863 6.688916 4.609724 2.886174 6.122904 4.514820 0.000000 6.493452 7.552088 2.804363 1.428175 4.042824 3.413979 2.484179 0.000000 7.178028 7.826961 1.809299 2.399964 2.663401 2.755048 3.861088 1.527357 0.000000 5.784918 6.548678 3.314899 2.388609 4.779301 3.233561 1.456305 1.530204 2.576941 0.000000 5.514716 6.518879 1.769551 4.551484 2.665971 2.756684 4.834937 3.271918 2.854620 3.922160 0.000000 5.174451 6.008760 5.440771 4.236598 6.996878 4.958147 1.456698 3.776002 4.973764 2.400109 5.747998 0.000000 5.198804 5.965595 2.740036 6.021497 3.267428 3.252533 5.936316 4.691735 4.232082 5.092948 1.501791 6.624879 0.000000 3.969570 4.493105 5.151923 5.121900 6.730490 4.408829 2.457806 4.267885 5.209425 2.883702 5.343450 1.515781 5.908862 0.000000 5.512853 6.736026 6.832037 5.135916 8.401874 6.435605 2.438907 4.922486 6.275086 3.746212 6.923979 1.530443 7.775662 2.522818 0.000000 2.680878 4.026225 5.284432 5.594600 6.868871 4.708066 3.026149 4.614050 5.569539 3.531169 5.019820 2.500344 5.387335 1.382857 3.072349 0.000000 4.517783 3.986669 5.320538 5.864585 6.784981 4.243209 3.502973 4.951867 5.590536 3.506779 5.812822 2.499895 6.221189 1.382893 3.567666 2.415970 0.000000 4.038760 4.698416 3.531946 6.625583 4.344732 3.502710 5.906738 5.229644 5.034062 5.250814 2.500294 6.318226 1.389941 5.342242 7.389623 4.655813 5.582343 0.000000 6.369544 6.978684 3.531658 6.983561 3.415890 4.188170 7.236907 5.740249 5.033873 6.315876 2.500182 7.981961 1.389687 7.282589 9.148626 6.767206 7.527539 2.416000 0.000000 1.728924 2.738770 5.571951 6.697839 7.053571 4.833950 4.324525 5.555897 6.258187 4.556036 5.196962 3.781960 5.167614 2.394860 4.367926 1.394805 2.789616 4.140469 6.473842 0.000000 4.026548 2.680440 5.606168 6.924882 6.971863 4.382441 4.670592 5.839427 6.276825 4.537113 5.966443 3.781646 6.031915 2.394906 4.729442 2.789740 1.394723 5.160392 7.264936 2.415980 0.000000 4.373429 4.649240 4.742924 8.018169 5.305334 4.581641 7.201751 6.618750 6.353296 6.582595 3.782025 7.480215 2.407211 6.356509 8.496590 5.584498 6.456171 1.394840 2.789710 4.776860 5.771858 0.000000 6.586823 6.945705 4.742752 8.316423 4.575881 5.124823 8.327578 7.029172 6.353172 7.459896 3.781962 8.930035 2.407087 8.056178 10.063939 7.436743 8.196581 2.789759 1.394831 6.898236 7.711327 2.415999 0.000000 2.738892 1.728546 5.727044 7.293052 7.103959 4.678413 5.003000 6.105161 6.584435 4.981554 5.675245 4.281105 5.512215 2.765324 5.053986 2.415897 2.415858 4.429431 6.738156 1.394791 1.394930 4.886924 7.047360 0.000000 5.715117 5.890474 5.244411 8.770484 5.401568 5.290336 8.312185 7.405147 6.919071 7.574172 4.281209 8.709985 2.779418 7.654027 9.773808 6.928116 7.725966 2.415830 2.415901 6.167462 7.051931 1.394731 1.394912 6.237216 0.000000 5.987797 7.462782 3.011891 2.031996 4.268749 3.791560 2.688148 1.094551 2.153711 2.158675 2.836303 4.033887 4.245528 4.398505 5.004502 4.413887 5.273485 4.785245 5.311458 5.315112 6.047902 6.174600 6.590801 6.066121 6.956591 0.000000 7.892570 8.206473 2.399080 2.661037 2.960435 2.962134 4.207606 2.169391 1.096303 2.848598 3.808596 5.176129 5.073309 5.499455 6.533019 6.090557 5.685428 5.818088 5.816641 6.797563 6.437025 7.087904 7.086752 6.955414 7.643487 3.066795 0.000000 7.882867 8.736718 2.394954 2.605181 2.723343 3.638789 4.629908 2.147910 1.096893 3.500533 3.075281 5.869666 4.480869 6.179400 7.068807 6.430665 6.648160 5.493933 5.061725 7.122148 7.319065 6.782651 6.437572 7.538772 7.185590 2.469664 1.749546 0.000000 6.612920 6.969491 3.717021 2.625888 5.016539 3.443140 2.095483 2.157809 2.839034 1.097498 4.697660 2.664162 5.847513 3.284150 4.043605 4.234975 3.574423 6.027820 7.005283 5.221540 4.701646 7.317919 8.141975 5.417585 8.278188 3.060755 2.671555 3.802781 0.000000 5.023939 5.563613 2.824136 3.312384 4.390821 2.437419 2.100023 2.121696 2.749273 1.089825 3.386487 2.630218 4.336719 2.484419 4.068812 2.989882 2.934049 4.333765 5.610193 3.766987 3.722795 5.617289 6.651841 4.080485 6.654687 2.501781 3.116593 3.756416 1.771223 0.000000 6.335708 7.572867 2.381048 4.558115 2.812253 3.658556 5.354934 3.502243 3.012718 4.493322 1.096787 6.439038 2.138686 6.210934 7.535742 5.870530 6.781886 3.339801 2.647153 6.143878 7.019804 4.499253 4.012031 6.719712 4.765883 2.946964 4.023462 2.828805 5.266607 4.173552 0.000000 4.751560 6.154402 2.376495 4.187726 3.611513 3.081039 4.033290 2.898402 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4.852435 9.645332 10.745096 5.069653 10.772701 4.698418 6.890506 7.121664 4.756290 4.475990 7.414274 6.192614 3.094047 2.743225 0.000000 6.949603 7.948110 7.346663 4.954270 8.895891 7.030240 2.739638 5.027634 6.468598 4.061933 7.866788 2.199608 9.178963 3.500057 1.106704 4.342503 4.324138 9.358126 10.408579 5.630702 5.620869 10.704403 11.634355 6.176689 11.771356 5.100336 6.682887 7.179089 4.263972 4.660412 8.108993 7.125084 2.509890 2.419040 1.795708 0.000000 6.264090 6.667922 7.684716 6.198651 9.324915 7.034614 3.425734 5.883521 7.214301 4.676023 8.154256 2.197965 9.282919 2.760333 1.103155 3.745381 3.150687 9.187599 10.619775 4.757920 4.307017 10.436347 11.716894 4.995590 11.637403 5.870107 7.443321 8.058674 4.973534 4.882690 8.605315 7.314041 2.513287 3.612123 1.790052 1.789911 0.000000 7.835016 9.665414 4.470817 0.993149 5.269709 5.157804 3.362160 2.026937 2.654624 2.699405 5.424968 4.637574 6.868219 5.665194 5.471013 5.889514 6.763750 7.732303 7.581799 7.113980 7.865229 9.076845 8.951087 8.020103 9.625535 2.866780 2.636181 2.873302 2.505812 3.667003 5.191554 5.414721 4.716241 3.006202 5.743834 5.176129 6.464330 0.000000 6.986967 8.403920 2.331700 6.112483 0.991468 3.035056 6.887827 5.014113 3.646972 5.579865 3.213548 7.742436 3.096715 7.427501 9.168525 6.940689 8.013840 3.824272 3.140138 7.084797 8.153216 4.464030 3.898218 7.709034 4.500761 5.261435 3.744179 3.770312 5.818702 5.040136 3.590427 4.161414 7.910411 7.493577 9.262035 9.600317 9.887855 6.222605 0.000000 2.911503 5.002228 4.511386 4.635207 6.261575 4.154262 2.494477 3.621636 4.665274 3.080561 4.364783 2.727013 5.392068 2.162032 3.418550 1.094710 3.421782 5.332433 6.743323 2.181964 3.914658 6.632110 7.811765 3.442477 7.767391 3.058933 5.360137 5.386643 4.116804 2.802171 4.910543 3.386691 3.726531 3.252625 3.014563 4.254261 4.062020 5.312953 6.725878 0.000000 5.724054 4.951413 6.778147 6.849054 8.258870 5.594610 4.108466 6.019933 6.845188 4.528437 7.630595 2.783843 8.452160 2.181210 3.471627 3.433517 1.096462 8.084703 9.801399 3.904486 2.168927 9.149646 10.696955 3.430404 10.406961 6.247312 6.841774 7.899848 4.621065 4.122496 8.378227 6.970656 2.448585 4.856490 4.176887 4.248273 3.061701 6.939176 8.589237 4.330072 0.000000 3.115672 4.946395 3.551979 6.930619 4.534764 3.229849 6.181927 5.515106 5.220268 5.611725 2.749420 6.618786 2.180650 5.634236 7.748370 4.543506 6.152010 1.095597 3.441808 3.976821 5.755177 2.178293 3.923424 4.696693 3.444170 5.066787 5.901859 5.681474 6.436849 4.748251 3.777569 2.542174 7.211906 7.022197 7.490862 8.565576 8.260163 7.496383 4.319664 4.486144 7.114577 0.000000 6.916449 9.254617 3.783906 6.743249 3.280281 4.986362 7.826705 5.841075 4.837621 6.879253 2.754155 8.905054 2.181877 8.573765 10.051545 7.652200 9.456194 3.442955 1.096611 7.715607 9.518408 3.920526 2.177971 8.694408 3.442724 5.519049 5.529181 4.414713 7.496817 6.523192 2.474607 3.728548 9.427481 8.277460 9.793918 10.500612 10.891715 7.222240 3.207037 7.097319 10.258062 4.348857 0.000000 4.985740 2.889249 7.326350 8.535945 8.747238 5.906844 5.863529 7.413433 7.991155 6.106140 7.890880 4.755102 8.299917 3.452056 5.422656 3.913979 2.185299 7.533578 9.661064 3.424400 1.093969 8.305634 10.274083 2.166183 9.665270 7.436893 8.112263 9.030285 6.423900 5.338219 8.833573 7.209680 4.759105 6.768590 5.757362 6.398797 4.969811 8.760008 8.816238 5.008558 2.508852 6.489259 10.351204 0.000000 4.903930 5.920942 5.528696 9.291094 5.896447 5.208982 8.664118 7.889989 7.351148 8.026235 4.717301 9.016231 3.445659 7.906015 10.145234 6.844481 8.180466 2.173375 3.919405 5.992240 7.489140 1.095490 3.440356 6.364446 2.180527 7.479652 7.928702 7.683178 8.761824 7.111102 5.574876 4.821620 9.543832 9.519071 9.880907 11.008639 10.564180 9.811638 5.301518 6.901796 9.116947 2.502200 5.016008 7.984062 0.000000 7.887811 9.810862 5.681610 9.154322 4.996629 6.447421 9.906804 8.123132 7.085966 8.959788 4.723093 10.808163 3.449686 10.212616 11.998656 9.208368 10.886196 3.923667 2.176880 8.924845 10.657309 3.440578 1.095827 9.698440 2.180570 7.795752 7.656003 6.801996 9.568452 8.401905 4.792538 5.542811 11.312518 10.481485 11.725857 12.575074 12.729648 9.605455 4.441524 8.827448 11.736299 5.019246 2.504345 11.348426 4.348321 0.000000 7.099010 8.427118 6.364518 10.218242 6.087781 6.542224 10.257848 8.955964 8.103638 9.433309 5.452122 10.862227 3.938187 9.946938 12.046086 8.891843 10.363364 3.444778 3.443585 8.242566 9.820133 2.181698 2.181251 8.752662 1.095688 8.582780 8.654958 8.134970 10.100150 8.645278 5.961493 5.957006 11.369313 11.004627 11.770197 12.798901 12.598632 10.701068 5.358105 8.757039 11.262403 4.348971 4.347912 10.353447 2.514494 2.513748 0.000000 0.1870401 0.1287290 0.0851511 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 104784 LenC2= 17523 LenP2D= 51523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.32D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 296 296 296 296 296 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2238.59277192509 -2238.43302252105 0.159749404044 -2239.01990511197 -0.586882590925 -2239.20888646155 -0.188981349580 -2239.30058297211 -0.091696510559 -2239.30678208202 -0.006199109909 -2239.30803712277 -0.001255040745 -2239.30838964452 -0.000352521754 -2239.30841265395 -0.000023009430 -2239.30821181007 0.000200843875 -2239.30821745220 -0.000005642130 -2239.30821516497 0.000002287236 -2239.30821953972 -0.000004374756 -2239.30821967240 -0.000000132675 -2239.30821967507 -0.000000002675 -2239.30821967527 -0.000000000196 -2239.30821967527 -0.000000000004 -2239.30821968 17 2.233225920375e+03 -1.084220488652e+04 3.587969386263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 939524096 MDV= 939316347 LenX= 939316347 LenY= 939214782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40431487e-01 -9.94387616e-01 8.68991075e-02 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 17 17 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020551870 0.021785240 -0.029140752 -0.022418154 0.033440222 0.008047332 0.016498912 -0.045953644 -0.053667769 0.007594284 -0.022125707 -0.027872431 -0.059306897 -0.039764231 0.024459743 0.049594967 0.086441705 0.076805026 -0.013308023 0.000652078 -0.011525312 0.001286509 0.013327059 0.007115365 0.001359890 -0.018732960 -0.001952132 -0.015231745 0.000201920 -0.004731340 -0.010640061 0.016754904 -0.046441037 0.012334335 0.004543327 -0.007356576 0.013064696 -0.016655305 -0.002345688 0.019984894 -0.028361279 -0.005606104 0.004811681 0.002691493 -0.001960075 -0.006069091 0.006331611 -0.008682233 -0.001651267 0.008548352 0.013986480 0.007406055 0.011486805 0.000813276 -0.013861347 -0.004862014 0.002569586 0.011512734 -0.013813605 0.010039775 0.004059348 -0.001339430 0.010809920 0.005560975 0.011079165 0.000631464 -0.012625792 -0.001502934 0.001354834 0.010754409 -0.014190042 0.002655774 -0.008643626 0.009873936 0.001082487 0.002827764 0.000186079 -0.007225359 0.001886154 0.000580791 0.007841371 -0.001974400 -0.003401693 -0.003870355 -0.001039972 -0.005916381 0.016755887 0.000060916 0.009578452 0.005799013 -0.001946137 -0.006440954 0.000171579 0.006933500 0.000658189 -0.000448458 0.005071234 0.001827779 0.015306099 0.003250543 -0.007303650 -0.008648960 -0.004178524 0.001012947 -0.004033894 0.003699091 -0.005930165 -0.001196315 0.003405634 0.003682367 0.002607236 0.006778276 -0.008964858 0.013768948 -0.002750018 0.001156654 0.003354006 -0.000074363 -0.002590331 -0.003914390 0.002696242 -0.004334268 0.002980178 0.006678445 -0.000355174 -0.000215969 -0.001459003 -0.007294186 -0.002178425 -0.003138984 0.004217698 0.003336836 0.002638086 0.005648818 0.000159544 -0.006745242 -0.000942876 0.000139760 -0.004135058 0.005068093 0.000422057 0.086441705 0.017111163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2239.36667344277 -2239.36668289891 -0.000009456140 -2239.36668276321 0.000000135695 -2239.36668296954 -0.000000206328 -2239.36668297671 -0.000000007166 -2239.36668297989 -0.000000003186 -2239.36668298027 -0.000000000375 -2239.36668298023 0.000000000040 -2239.36668298 8 2.230829828536e+03 -1.063125104378e+04 3.484210976330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 939524096 MDV= 939316347 LenX= 939316347 LenY= 939214782 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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-0.08374 -0.09476 0.01399 0.62182 -0.58506 0.23143 0.09223 0.06127 -0.00963 -0.65001 -0.55949 0.24469 0.32236 0.02139 0.19777 -0.32185 -0.38535 -0.04771 -0.04368 -0.27280 -0.71402 0.36336 0.22271 0.10691 0.90948 0.62534 0.59837 0.01056 -1.30551 0.52215 0.86972 0.44301 -0.27007 0.02758 0.76775 2.36544 -1.20594 2.12572 0.67669 0.85371 0.55851 0.40135 -0.15571 0.21309 0.04450 -0.76969 -1.92194 0.82179 -0.03114 0.28405 -0.12985 0.01509 -0.00122 0.03429 -0.00227 0.00872 0.02086 0.00935 0.00789 -0.00085 0.02571 0.00575 -0.00535 -0.00633 -0.10329 0.00771 -0.00441 -0.11458 -0.00798 0.01141 -0.00786 0.01610 -0.03796 -0.00981 -0.01035 -0.06319 -0.00038 -0.00118 0.01074 -0.03448 -0.02329 -0.00267 -0.01383 0.00413 -0.00714 0.00544 0.00089 -0.00121 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74384 1.22401 0.97477 1.01001 1.09003 0.92768 1.79066 1.80190 1.79477 0.22838 0.22736 0.22812 0.76781 0.91272 0.81980 0.74278 0.93699 0.81766 0.74384 1.22401 0.97473 1.01007 1.09130 0.92115 1.79972 1.78504 1.80264 0.22767 0.22877 0.22740 0.88353 0.69724 0.92141 0.90179 0.62665 0.95053 0.74228 1.22726 0.95475 1.02657 1.01897 0.39746 1.82836 1.83105 1.83088 0.16601 0.16465 0.16529 0.54105 0.58484 0.57188 0.29425 0.22015 0.29803 1.13239 0.85943 0.94879 0.91783 1.28186 1.02231 1.12161 0.49133 0.28284 0.37121 1.13238 0.85950 0.93551 0.96459 1.07119 1.13215 1.22525 0.38090 0.48210 0.50350 1.13271 0.85908 0.96183 1.01476 1.12031 1.08383 1.10754 0.46892 0.43395 0.45232 1.15928 0.83108 0.82219 0.78654 0.98295 1.01782 1.06536 0.16767 0.21500 0.30376 1.17447 0.81404 0.73972 0.55534 0.84759 0.76670 0.91862 0.02585 0.05275 0.19654 1.17423 0.81416 0.70741 0.79377 0.88677 0.87938 0.93425 0.15702 0.19842 0.23037 1.17429 0.81422 0.72832 0.64573 0.84057 0.93986 0.86680 0.07861 0.20526 0.09886 1.17421 0.81411 0.70451 0.85968 0.90974 0.92355 0.86987 0.20850 0.24221 0.17082 1.17435 0.81407 0.72739 0.61857 0.84611 0.83962 0.90684 0.03732 0.09276 0.15021 1.17440 0.81402 0.75195 0.39070 0.89137 0.89782 0.79206 -0.20198 -0.16869 0.19677 1.17443 0.81393 0.76021 0.38640 0.84040 0.88200 0.85493 -0.02370 -0.10172 -0.11170 1.17425 0.81426 0.72548 0.70200 0.88379 0.92462 0.89847 0.18277 0.22657 0.19641 1.17435 0.81394 0.75066 0.54096 0.85278 0.88854 0.88526 0.14807 0.03513 0.24510 1.17437 0.81406 0.75048 0.56093 0.85782 0.88947 0.87188 0.23665 0.12059 0.18023 1.17441 0.81402 0.75499 0.55696 0.94939 0.89665 0.76056 0.17846 0.05123 0.21359 1.17440 0.81406 0.75229 0.55206 0.90936 0.92363 0.77494 0.02479 0.21671 0.25768 1.17446 0.81389 0.74063 0.69018 0.79566 0.91988 0.82922 0.09289 -0.00995 0.01021 1.17438 0.81408 0.75437 0.51699 0.83649 0.90734 0.87058 0.07527 0.08648 0.15502 1.17442 0.81414 0.75697 0.52093 0.91138 0.92804 0.76253 -0.04356 0.15990 0.23704 1.17442 0.81416 0.75587 0.51808 0.93381 0.90354 0.76550 0.13385 -0.00060 0.22665 1.17445 0.81394 0.74169 0.68456 0.87234 0.77722 0.89748 0.11801 -0.01079 0.04674 1.17443 0.81417 0.75572 0.53568 0.92956 0.90614 0.76480 0.07977 0.04703 0.23020 0.51572 0.24040 0.50312 0.22415 0.50215 0.20672 0.51069 0.30213 0.50607 0.20621 0.50565 0.23345 0.50338 0.21138 0.51459 0.27957 0.50063 0.22738 0.50826 0.25418 0.51055 0.27509 0.51023 0.25813 0.48856 0.18057 0.47019 0.13765 0.50553 0.19922 0.51448 0.24444 0.51173 0.22652 0.51561 0.24327 0.51112 0.23402 0.51515 0.25155 0.51578 0.25547 0.51558 0.25334 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl P O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.039288 -0.017469 1.136262 -0.429609 -0.687061 -0.635244 -0.351652 -0.091621 -0.775763 -0.392526 -0.877202 -0.207247 0.461582 0.524831 -0.728632 -0.334796 -0.456483 -0.350270 -0.399921 -0.057060 -0.191003 -0.221791 -0.225270 -0.115641 -0.237495 0.243882 0.272728 0.291134 0.187181 0.287716 0.260903 0.285237 0.205835 0.271989 0.237564 0.214362 0.231640 0.330866 0.392161 0.295252 0.241073 0.261748 0.241125 0.254856 0.233297 0.228744 0.231077 0.00000 4.17473415e-01 -1.40542683e+00 1.09019486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0611 -3.5722 0.2771 3.7368 -139.7398 -170.8808 -176.4945 -6.7795 7.2420 0.1018 22.6319 -8.5091 -14.1228 -6.7795 7.2420 0.1018 -60.8406 -145.8991 13.6315 -10.5732 -35.7637 38.9293 5.6387 -22.0418 42.0142 -14.1312 -8481.0524 -6023.5423 -1059.4289 -448.0546 -107.3062 -582.4390 -210.6941 -130.4079 -115.1376 -2487.3982 -1762.2503 -1231.3845 63.4840 65.5173 -43.3642 0 -2239.366683 9.584E-9 1.66E-5 16.8262953,-6.3263115,-10.4999838,-5.0404029,5.3842666,0.075655 C01 [X(C18H22Cl2N1O3P1)] 0.4174734 -1.4054268 0.1090195 @ 0.000021574 -0.000008741 0.000016395 -0.000000180 -0.000009836 -0.000010012 0.000074844 0.000061866 0.000053332 0.000008068 -0.000028684 -0.000013274 0.000000347 -0.000028246 0.000057156 -0.000032803 -0.000038473 -0.000036586 0.000005557 0.000012125 -0.000025182 -0.000006548 0.000041345 0.000025147 0.000006002 -0.000013360 -0.000004076 -0.000024502 -0.000011550 0.000018256 -0.000019630 0.000015903 -0.000041951 0.000011455 -0.000007480 0.000002979 -0.000005780 -0.000018386 -0.000002533 -0.000005679 0.000010186 0.000014961 -0.000013641 0.000002038 0.000009098 -0.000003760 0.000016519 -0.000004042 0.000004634 -0.000022156 -0.000008148 0.000002505 0.000008845 0.000004002 0.000006173 0.000003639 -0.000007428 -0.000034407 -0.000009024 -0.000041959 -0.000017030 0.000017159 -0.000012408 0.000004256 -0.000002589 -0.000003970 -0.000002849 0.000001139 -0.000002191 0.000017506 0.000018809 0.000027867 -0.000003116 -0.000002865 -0.000005032 0.000003835 -0.000002896 0.000001370 -0.000006720 -0.000005811 0.000000293 0.000001216 0.000003497 -0.000005116 0.000002103 -0.000002303 0.000000992 -0.000000992 0.000003540 -0.000001634 0.000001210 -0.000005103 0.000007558 0.000002320 -0.000003498 -0.000001169 0.000002773 0.000004665 0.000006182 0.000005053 -0.000006367 0.000008840 0.000002278 -0.000001325 -0.000000876 0.000002989 -0.000001246 0.000001059 0.000001777 0.000001730 0.000002524 0.000004628 0.000001015 0.000011195 -0.000018041 0.000012416 -0.000026756 0.000004636 -0.000006988 0.000001925 -0.000000517 0.000005765 -0.000000021 0.000001394 -0.000000880 -0.000002447 0.000000615 -0.000003329 0.000000401 -0.000000199 0.000002855 -0.000001761 -0.000001580 -0.000000374 -0.000004493 -0.000000276 -0.000002193 -0.000002815 -0.000001498 -0.000001358 -0.000005651 380.07726099999974 AuxInfo=1/0/N:15,25,22,23,18,19,17,21,16,10,11,9,12,13,14,8,24,20,2,1,7,4,5,6,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3,24.1,25.4/rA:47ClClP4OOO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;;s4;s3s8;s7s8;s3;s7;s11;s12;s12;s14;s14;s13;s13;s1s16;s17;s18;s19;s2s20s21;s22s23;s8;s9;s9;s10;s10;s11;s11;s12;s7;s15;s15;s15;s4;s5;s16;s17;s18;s19;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000123885 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H22Cl2NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.07726099999974 0 1 AuxInfo=1/0/N:15,25,22,23,18,19,17,21,16,10,11,9,12,13,14,8,24,20,2,1,7,4,5,6,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3,24.1,25.4/rA:47ClClP4OOO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;;s4;s3s8;s7s8;s3;s7;s11;s12;s12;s14;s14;s13;s13;s1s16;s17;s18;s19;s2s20s21;s22s23;s8;s9;s9;s10;s10;s11;s11;s12;s7;s15;s15;s15;s4;s5;s16;s17;s18;s19;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27784.inp" -scrdir="/scratch/" chk=000123885-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 000123885 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 35 35 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000071 0.073591 0.025241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.607033e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2676.8435549390 318 724 318 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.07726099999974 AuxInfo=1/0/N:15,25,22,23,18,19,17,21,16,10,11,9,12,13,14,8,24,20,2,1,7,4,5,6,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3,24.1,25.4/rA:47ClClP4OOO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;;s4;s3s8;s7s8;s3;s7;s11;s12;s12;s14;s14;s13;s13;s1s16;s17;s18;s19;s2s20s21;s22s23;s8;s9;s9;s10;s10;s11;s11;s12;s7;s15;s15;s15;s4;s5;s16;s17;s18;s19;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300020 0.000000 5.375435 7.149280 0.000000 7.134961 9.209817 4.176331 0.000000 6.906546 8.522745 1.751825 5.169932 0.000000 4.782549 5.893611 1.605730 4.949388 2.842474 0.000000 5.336043 6.856449 4.613460 2.963487 6.184085 4.449654 0.000000 5.887937 7.895729 2.868396 1.483709 4.154285 3.516504 2.458627 0.000000 6.396336 8.297292 1.880272 2.477008 2.721037 2.959453 3.845749 1.541452 0.000000 5.541219 7.006172 3.405720 2.485898 4.855509 3.318757 1.470180 1.538924 2.578790 0.000000 4.634609 7.085932 1.905166 4.820815 2.884463 2.936297 5.214478 3.619071 3.087361 4.412673 0.000000 5.321325 6.185323 5.546914 4.380680 7.150378 4.975308 1.474246 3.824658 5.059517 2.508607 6.209890 0.000000 4.847097 7.075090 2.825641 6.313344 3.232507 3.500959 6.552610 5.081227 4.385945 5.734975 1.514141 7.396818 0.000000 4.106703 4.649686 5.337497 5.314875 7.004341 4.462084 2.478045 4.384752 5.387004 3.112089 5.845617 1.535877 6.800459 0.000000 5.961798 6.860743 6.909611 5.148335 8.543009 6.444516 2.460650 4.905108 6.303008 3.822172 7.344045 1.549036 8.562134 2.533467 0.000000 2.777697 4.127543 4.841671 5.342531 6.572761 4.112145 2.855860 4.251062 5.176654 3.372217 4.925006 2.553617 5.789793 1.413698 3.362262 0.000000 4.627882 4.102781 6.148666 6.535373 7.712738 4.979705 3.749128 5.566358 6.389942 4.181184 6.802921 2.571664 7.574773 1.415129 3.377793 2.436141 0.000000 4.105361 5.986785 3.553717 7.179879 4.153877 3.599396 6.856066 5.821687 5.289920 6.152973 2.545429 7.446914 1.419745 6.579666 8.605773 5.508731 7.153571 0.000000 6.192242 8.383377 3.681733 7.077414 3.418916 4.586923 7.743599 5.996314 5.077723 6.836898 2.547702 8.684417 1.419845 8.172482 9.855758 7.189613 8.954354 2.448598 0.000000 1.820300 2.820399 5.258189 6.559124 6.904910 4.334093 4.234468 5.337394 6.017109 4.548858 5.143200 3.849431 5.657999 2.445614 4.587787 1.404902 2.808186 5.044587 7.075485 0.000000 4.127333 2.782798 6.495672 7.573691 8.012057 5.179817 4.891654 6.446579 7.101697 5.190258 6.973436 3.870454 7.484829 2.456925 4.603047 2.820087 1.411201 6.811883 8.873383 2.437009 0.000000 4.998297 6.469180 4.769304 8.553038 5.024318 4.729688 8.234806 7.200993 6.563963 7.512642 3.843592 8.753531 2.456304 7.789069 9.914063 6.719974 8.221741 1.412384 2.823925 6.067526 7.706016 0.000000 6.816192 8.733332 4.868054 8.469089 4.439906 5.520382 8.988070 7.344688 6.396723 8.083722 3.847286 9.828386 2.459169 9.174437 11.016815 8.154848 9.828759 2.827851 1.413338 7.837219 9.576626 2.446082 0.000000 2.819865 1.813029 6.090842 7.585311 7.633151 4.879957 5.088477 6.349812 6.937019 5.344646 6.219233 4.372467 6.579318 2.836918 5.104013 2.444708 2.441819 5.786392 7.975748 1.409980 1.410514 6.627186 8.604630 0.000000 6.309565 7.878850 5.322917 9.128603 5.150270 5.583508 9.207473 7.871213 7.044438 8.381942 4.356438 9.862389 2.842505 9.009202 11.046349 7.955145 9.505984 2.452075 2.450320 7.405179 9.059528 1.414575 1.414495 8.014194 0.000000 5.219369 7.590142 3.037375 2.031797 4.466997 3.758723 2.583057 1.104776 2.196011 2.160212 3.160775 3.958492 4.659685 4.343849 4.867913 3.896105 5.638065 5.388363 5.632627 4.926029 6.403827 6.791500 6.988329 6.103114 7.489716 0.000000 7.149337 8.703679 2.426703 2.862689 2.850592 3.171474 4.202907 2.204340 1.106599 2.799354 4.003270 5.276045 5.151576 5.690552 6.592109 5.718140 6.540368 5.979579 5.771169 6.571571 7.313081 7.179857 7.009963 7.327788 7.636623 3.120883 0.000000 7.021939 9.172646 2.443580 2.637424 2.794693 3.832818 4.638098 2.183292 1.103584 3.521825 3.183313 5.960702 4.448908 6.345987 7.088124 6.027824 7.418054 5.572100 4.880646 6.851662 8.114779 6.791827 6.239955 7.861491 7.081481 2.573085 1.792604 0.000000 6.529620 7.663550 3.896732 2.718639 5.079634 3.737441 2.176728 2.174865 2.863952 1.122292 5.217274 2.904459 6.492000 3.695960 4.207793 4.254525 4.525165 6.935646 7.508152 5.398425 5.628218 8.248238 8.736792 6.003572 9.067951 3.078592 2.639893 3.810307 0.000000 4.831519 6.086914 2.912955 3.436373 4.466480 2.404919 2.112664 2.174095 2.753598 1.106826 3.988861 2.710838 5.135265 2.734439 4.183943 2.856622 3.639376 5.362303 6.323391 3.809543 4.441541 6.675766 7.471015 4.513848 7.626263 2.583269 2.985265 3.801876 1.783686 0.000000 5.458872 8.098218 2.462590 4.545573 3.096840 3.808081 5.499615 3.615298 3.056377 4.729166 1.103588 6.667939 2.183478 6.513136 7.706371 5.627141 7.586480 3.444523 2.698386 5.999947 7.877534 4.620812 4.097433 7.158222 4.885153 3.103443 4.048082 2.774886 5.501896 4.547457 0.000000 3.686076 6.362210 2.446632 4.702049 3.813059 3.062952 4.591069 3.459236 3.405956 4.058652 1.104113 5.502399 2.179648 5.057108 6.529797 4.007539 6.076929 2.729940 3.412809 4.233820 6.238149 4.115366 4.598004 5.420346 4.881031 2.778431 4.379900 3.675192 5.016309 3.621765 1.799938 0.000000 6.161540 6.609510 5.855754 4.694144 7.327367 5.164661 2.158451 4.216884 5.292738 2.750708 6.807335 1.119716 7.969084 2.149559 2.169622 3.405377 2.657999 8.019732 9.221458 4.567567 4.051792 9.293668 10.349228 4.833502 10.384790 4.606294 5.274447 6.255085 2.702646 2.951036 7.287332 6.222345 0.000000 6.153492 7.812130 5.236300 2.611635 6.708072 5.290649 1.026950 2.661586 4.155110 2.089215 5.777564 2.107052 7.197521 3.367504 2.545590 3.750630 4.611165 7.631065 8.308747 5.148246 5.813912 9.030614 9.611061 6.037857 9.935112 2.797448 4.496667 4.783483 2.550504 2.988315 5.886115 5.194299 2.656381 0.000000 5.471762 6.755577 6.955345 5.242285 8.642752 6.612569 2.700029 4.980884 6.429714 4.142391 7.097996 2.189521 8.299004 2.809363 1.104535 3.172570 3.830685 8.340704 9.591240 4.349522 4.852435 9.645333 10.745096 5.069654 10.772701 4.698417 6.890506 7.121663 4.756291 4.475991 7.414274 6.192614 3.094047 2.743225 0.000000 6.949602 7.948110 7.346663 4.954269 8.895891 7.030240 2.739637 5.027634 6.468598 4.061932 7.866787 2.199607 9.178963 3.500056 1.106703 4.342502 4.324138 9.358126 10.408578 5.630702 5.620868 10.704403 11.634355 6.176689 11.771355 5.100336 6.682886 7.179089 4.263972 4.660412 8.108993 7.125083 2.509889 2.419040 1.795707 0.000000 6.264089 6.667922 7.684716 6.198650 9.324915 7.034614 3.425733 5.883521 7.214301 4.676023 8.154256 2.197965 9.282919 2.760333 1.103154 3.745381 3.150687 9.187598 10.619775 4.757920 4.307017 10.436347 11.716893 4.995591 11.637402 5.870106 7.443320 8.058673 4.973534 4.882690 8.605314 7.314041 2.513286 3.612123 1.790052 1.789911 0.000000 7.835015 9.665414 4.470817 0.993149 5.269708 5.157803 3.362160 2.026936 2.654623 2.699404 5.424968 4.637575 6.868218 5.665193 5.471013 5.889514 6.763750 7.732303 7.581799 7.113979 7.865229 9.076845 8.951086 8.020103 9.625534 2.866780 2.636180 2.873302 2.505812 3.667003 5.191553 5.414720 4.716241 3.006201 5.743834 5.176129 6.464329 0.000000 6.986967 8.403921 2.331700 6.112484 0.991469 3.035056 6.887828 5.014114 3.646973 5.579866 3.213549 7.742436 3.096715 7.427502 9.168527 6.940689 8.013840 3.824272 3.140138 7.084797 8.153217 4.464031 3.898218 7.709034 4.500760 5.261436 3.744180 3.770313 5.818702 5.040136 3.590427 4.161414 7.910411 7.493577 9.262036 9.600317 9.887855 6.222605 0.000000 2.911503 5.002228 4.511385 4.635206 6.261574 4.154262 2.494476 3.621636 4.665274 3.080560 4.364783 2.727013 5.392068 2.162032 3.418550 1.094710 3.421782 5.332433 6.743322 2.181964 3.914658 6.632110 7.811765 3.442478 7.767391 3.058932 5.360137 5.386642 4.116804 2.802171 4.910543 3.386691 3.726531 3.252625 3.014564 4.254260 4.062020 5.312953 6.725878 0.000000 5.724054 4.951413 6.778147 6.849053 8.258870 5.594610 4.108466 6.019933 6.845188 4.528437 7.630595 2.783843 8.452160 2.181210 3.471628 3.433517 1.096462 8.084703 9.801399 3.904487 2.168927 9.149646 10.696955 3.430405 10.406961 6.247311 6.841773 7.899848 4.621066 4.122496 8.378227 6.970656 2.448585 4.856490 4.176888 4.248273 3.061701 6.939176 8.589237 4.330072 0.000000 3.115671 4.946395 3.551979 6.930619 4.534764 3.229849 6.181926 5.515106 5.220268 5.611724 2.749420 6.618785 2.180650 5.634236 7.748370 4.543506 6.152009 1.095597 3.441808 3.976821 5.755177 2.178294 3.923425 4.696692 3.444170 5.066787 5.901859 5.681474 6.436849 4.748251 3.777569 2.542174 7.211906 7.022196 7.490862 8.565575 8.260163 7.496382 4.319664 4.486143 7.114577 0.000000 6.916450 9.254618 3.783906 6.743249 3.280281 4.986362 7.826706 5.841076 4.837620 6.879253 2.754155 8.905054 2.181878 8.573765 10.051545 7.652200 9.456194 3.442955 1.096612 7.715607 9.518409 3.920527 2.177971 8.694408 3.442723 5.519050 5.529182 4.414713 7.496817 6.523192 2.474607 3.728548 9.427481 8.277460 9.793919 10.500612 10.891715 7.222239 3.207037 7.097319 10.258063 4.348858 0.000000 4.985740 2.889249 7.326349 8.535945 8.747239 5.906845 5.863529 7.413434 7.991155 6.106141 7.890880 4.755102 8.299917 3.452056 5.422657 3.913979 2.185299 7.533578 9.661063 3.424400 1.093969 8.305634 10.274083 2.166183 9.665270 7.436892 8.112263 9.030285 6.423901 5.338219 8.833574 7.209680 4.759105 6.768591 5.757363 6.398797 4.969812 8.760008 8.816238 5.008559 2.508853 6.489259 10.351204 0.000000 4.903931 5.920943 5.528696 9.291095 5.896447 5.208982 8.664119 7.889990 7.351148 8.026235 4.717301 9.016231 3.445659 7.906015 10.145235 6.844481 8.180466 2.173376 3.919405 5.992240 7.489141 1.095489 3.440356 6.364446 2.180527 7.479653 7.928703 7.683178 8.761824 7.111102 5.574876 4.821621 9.543832 9.519072 9.880907 11.008639 10.564180 9.811637 5.301518 6.901796 9.116948 2.502201 5.016008 7.984062 0.000000 7.887812 9.810862 5.681610 9.154322 4.996629 6.447421 9.906804 8.123132 7.085966 8.959788 4.723093 10.808162 3.449686 10.212616 11.998657 9.208368 10.886196 3.923667 2.176881 8.924844 10.657309 3.440578 1.095828 9.698440 2.180570 7.795752 7.656003 6.801996 9.568452 8.401904 4.792538 5.542811 11.312518 10.481484 11.725858 12.575074 12.729648 9.605455 4.441523 8.827448 11.736299 5.019247 2.504344 11.348426 4.348321 0.000000 7.099010 8.427119 6.364518 10.218242 6.087782 6.542224 10.257849 8.955964 8.103638 9.433309 5.452122 10.862228 3.938188 9.946939 12.046087 8.891844 10.363364 3.444778 3.443586 8.242566 9.820134 2.181698 2.181251 8.752662 1.095689 8.582781 8.654959 8.134970 10.100150 8.645278 5.961493 5.957006 11.369313 11.004627 11.770197 12.798901 12.598632 10.701068 5.358105 8.757039 11.262403 4.348972 4.347912 10.353447 2.514494 2.513749 0.000000 C18H22Cl2NO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.07726099999974 AuxInfo=1/0/N:15,25,22,23,18,19,17,21,16,10,11,9,12,13,14,8,24,20,2,1,7,4,5,6,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3,24.1,25.4/rA:47ClClP4OOO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;;s4;s3s8;s7s8;s3;s7;s11;s12;s12;s14;s14;s13;s13;s1s16;s17;s18;s19;s2s20s21;s22s23;s8;s9;s9;s10;s10;s11;s11;s12;s7;s15;s15;s15;s4;s5;s16;s17;s18;s19;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1870401 0.1287290 0.0851511 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= 21321 NPrTT= 104784 LenC2= 17523 LenP2D= 51523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.32D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 296 296 296 296 296 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2238.68594401657 -2238.08792178542 0.598022231153 -2238.87013884926 -0.782217063844 -2239.19388454773 -0.323745698468 -2239.31529013943 -0.121405591701 -2239.35846065931 -0.043170519877 -2239.36515748701 -0.006696827699 -2239.36645995318 -0.001302466172 -2239.36664630418 -0.000186351004 -2239.36665858050 -0.000012276315 -2239.36654922071 0.000109359791 -2239.36655199856 -0.000002777855 -2239.36654256976 0.000009428804 -2239.36655777282 -0.000015203059 -2239.36655833928 -0.000000566461 -2239.36655834962 -0.000000010346 -2239.36655835026 -0.000000000638 -2239.36655835027 -0.000000000012 -2239.36655835035 -0.000000000075 -2239.36655835 19 2.230830499887e+03 -1.063125210084e+04 3.484211487666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 939524096 MDV= 939315823 LenX= 939315823 LenY= 939214258 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523304 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= 710000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 5.09D+02 8.22D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.19D+02 1.52D+00. 141 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 5.58D-01 7.69D-02. 141 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 2.70D-04 1.33D-03. 104 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 5.24D-08 2.05D-05. 7 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 7.00D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 2.04D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 678 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.807 -38.491 299.818 23.946 14.960 172.131 462.539 -47.330 552.621 73.444 45.890 333.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7980.400S 2017-08-27T07:07:06.000+02:00 -100.70902 -100.70632 -76.46361 -18.78373 -18.77685 -18.72846 -13.98876 -9.97565 -9.97497 -9.97337 -9.94664 -9.92986 -9.92924 -9.92910 -9.92660 -9.92650 -9.92529 -9.91964 -9.91867 -9.91331 -9.91249 -9.91100 -9.90961 -9.90765 -9.89669 -9.18788 -9.18525 -7.01377 -7.01132 -7.00005 -6.99934 -6.99721 -6.99668 -6.43678 -4.65460 -4.65213 -4.65106 -0.94396 -0.93994 -0.86377 -0.83942 -0.82669 -0.78547 -0.77622 -0.76604 -0.73243 -0.71737 -0.70037 -0.68073 -0.67894 -0.66134 -0.64598 -0.62390 -0.57771 -0.56983 -0.56204 -0.55153 -0.54459 -0.52697 -0.52147 -0.47009 -0.46506 -0.45940 -0.45756 -0.44888 -0.43363 -0.42457 -0.42193 -0.41844 -0.41106 -0.40882 -0.40264 -0.39634 -0.39084 -0.38149 -0.37853 -0.37190 -0.37007 -0.36575 -0.36033 -0.35850 -0.35094 -0.34126 -0.33499 -0.32646 -0.32219 -0.32070 -0.31308 -0.31068 -0.30958 -0.30425 -0.29619 -0.29159 -0.28426 -0.28053 -0.26992 -0.26184 -0.24234 -0.23569 -0.23126 -0.23042 -0.22535 -0.21821 -0.21143 -0.18187 -0.05315 -0.05086 -0.05018 -0.04394 -0.04180 -0.02141 0.00916 0.01600 0.02971 0.05443 0.06065 0.06527 0.07083 0.07609 0.07758 0.08998 0.09554 0.10034 0.10421 0.10519 0.10876 0.11730 0.12084 0.12942 0.13083 0.13624 0.13746 0.14503 0.14818 0.15312 0.15853 0.16024 0.16570 0.16885 0.17199 0.17920 0.18419 0.19132 0.19573 0.20675 0.21088 0.21544 0.21940 0.22953 0.23147 0.24346 0.25098 0.25479 0.26451 0.26531 0.26860 0.27999 0.28648 0.29103 0.29775 0.30000 0.30778 0.31625 0.32038 0.32412 0.32914 0.33353 0.33893 0.34309 0.34844 0.35208 0.35827 0.35902 0.35948 0.36741 0.37140 0.37484 0.37666 0.38527 0.38936 0.39343 0.39904 0.40160 0.40365 0.41114 0.41689 0.42325 0.43085 0.43963 0.44547 0.44829 0.45613 0.46652 0.46710 0.47683 0.48497 0.48737 0.50487 0.51602 0.52083 0.52483 0.52765 0.56362 0.57338 0.57941 0.58896 0.60005 0.61009 0.61384 0.62207 0.62377 0.63334 0.64243 0.64794 0.66403 0.66859 0.67312 0.68772 0.69394 0.69629 0.71006 0.71270 0.72674 0.73468 0.74435 0.75294 0.76880 0.77760 0.78991 0.80740 0.81563 0.82482 0.84150 0.84488 0.85998 0.86987 0.88696 0.89528 0.89846 0.91126 0.91187 0.92685 0.94468 0.94504 0.96285 0.97623 0.98553 0.99377 1.00015 1.01601 1.03078 1.03889 1.04543 1.05002 1.06619 1.08967 1.09265 1.10587 1.10953 1.11719 1.13381 1.14556 1.15216 1.16859 1.17637 1.20757 1.22739 1.24069 1.27411 1.27913 1.31253 1.34031 1.34275 1.35582 1.37207 1.46813 1.48972 1.51328 1.52595 1.61896 1.68449 4.70087 4.76198 4.78472 5.85574 5.86683 5.89853 5.91036 5.92919 5.95797 6.29036 8.74749 8.90570 22.27920 22.31506 22.48511 22.51379 22.52725 22.54807 22.56189 22.59642 22.60731 22.61918 22.62268 22.64393 22.65977 22.66554 22.66947 22.69963 22.77238 22.78226 31.51939 41.44478 41.48604 41.52889 166.66240 217.64252 217.81825 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl P O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.039290 -0.017498 1.136435 -0.429614 -0.687029 -0.635285 -0.351692 -0.091398 -0.776063 -0.392548 -0.877239 -0.207073 0.461627 0.524452 -0.728583 -0.334527 -0.456524 -0.350309 -0.399815 -0.057108 -0.190963 -0.221753 -0.225350 -0.115498 -0.237492 0.243821 0.272735 0.291165 0.187193 0.287671 0.260935 0.285246 0.205812 0.271974 0.237545 0.214343 0.231625 0.330880 0.392168 0.295180 0.241121 0.261710 0.241063 0.254839 0.233280 0.228761 0.231070 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 Cl Cl P O O O N C C C C C C C C C C C C C C C C C C -0.039290 -0.017498 1.136435 -0.098734 -0.294861 -0.635285 -0.079718 0.152423 -0.212163 0.082316 -0.331058 -0.001261 0.461627 0.524452 -0.045071 -0.039347 -0.215403 -0.088599 -0.158751 -0.057108 0.063876 0.011527 0.003412 -0.115498 -0.006422 0.00000 1.34718833e-01 -1.45509288e+00 1.60355861e-01 2.77807203e+02 -3.84906456e+01 2.99818426e+02 2.39458811e+01 1.49597866e+01 1.72131348e+02 -14.8892 -7.8608 -6.8175 -0.0019 -0.0016 -0.0014 0.7078 11.1860 15.0144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.0276 10.8781 14.7198 17.2108 18.6274 34.9054 52.8889 55.6334 84.8394 86.9727 114.8335 133.1617 151.9384 171.0326 182.6244 185.2517 191.3658 210.7701 217.5231 226.6387 234.0906 247.0945 267.9339 280.0548 317.6177 333.3745 336.6733 347.8516 360.9172 391.0320 402.0735 403.7978 418.2907 428.6893 447.2552 470.3463 476.2918 482.3376 552.2020 568.3686 594.2560 614.6317 616.7062 633.6359 662.1769 672.6198 687.6338 702.2846 709.4658 734.9747 772.8913 804.1145 813.1432 822.9777 826.0370 852.3928 859.4873 865.9280 922.4406 926.3031 930.6366 957.1162 974.2461 979.7994 989.1732 995.3448 999.0816 1001.5233 1007.8552 1023.4179 1027.0120 1034.6039 1070.7942 1077.7439 1097.0724 1104.7667 1128.2254 1141.3383 1146.2803 1159.4887 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6.1250 2.9456 1.3483 2.0089 2.4806 1.5531 2.1480 2.3242 2.1059 1.8122 1.8973 1.8431 2.6626 1.6971 1.2486 1.4053 2.1914 1.2927 1.0527 1.1305 1.8019 1.9581 1.5339 1.3277 1.4138 1.3393 1.3820 1.3483 1.8079 1.2644 1.5275 5.1795 6.9808 1.2444 1.4943 1.5966 1.1074 1.0932 2.1724 1.4938 1.7355 1.0701 1.1563 2.2647 1.0919 7.7383 6.0159 6.9059 6.0160 1.0712 1.0810 1.0364 1.0604 1.0877 1.0579 1.0848 1.0988 1.1054 1.1027 1.1000 1.0861 1.0896 1.0876 1.0923 1.0966 1.0912 1.1017 1.0953 1.0749 1.0657 1.0658 0.0006 0.0005 0.0009 0.0008 0.0014 0.0057 0.0092 0.0142 0.0240 0.0188 0.0347 0.0453 0.0654 0.0840 0.2213 0.1104 0.0906 0.1033 0.1237 0.0538 0.0518 0.1298 0.0995 0.0983 0.4248 0.1539 0.2406 0.2053 0.0990 0.3123 0.2739 0.4653 0.8248 0.4470 0.3614 0.4579 0.5754 0.3827 0.6583 0.9898 0.9628 1.0762 1.2404 0.5216 1.5923 0.5193 1.7081 0.5314 0.9861 1.3764 0.6519 1.6724 1.5651 0.5518 0.9507 0.5704 0.9259 0.7268 0.7662 0.7180 0.8840 0.7319 1.3394 0.7945 3.5310 1.7194 0.7929 1.1872 1.4846 0.9584 1.3348 1.4658 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22.2963 15.3160 44.5961 1.8899 16.5631 19.6109 22.1932 68.0843 0.1176 0.6516 52.0391 2.2111 10.6264 11.4445 0.2900 2.8620 41.2213 11.2511 14.4394 0.3233 8.6859 7.7873 0.9654 16.2252 31.7295 55.8361 8.4502 16.0352 8.8610 36.3299 24.4377 10.7072 14.2370 22.1405 4.9738 10.5234 0.9371 2.2308 5.0974 83.6430 94.6316 36.2890 4.0494 1.2806 10.5644 17.1965 37.9682 1.1688 5.3618 20.5533 3.5638 9.3078 1.5487 18.9081 22.2334 3.3781 19.7756 4.4836 4.0115 8.2149 32.3000 17 17 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.06 -0.04 -0.04 -0.01 -0.07 0.02 0.01 0.02 -0.01 0.03 -0.09 -0.06 -0.01 -0.15 -0.01 -0.11 0.19 0.02 -0.02 0.03 0.00 0.02 -0.05 -0.02 0.01 -0.08 -0.01 -0.03 0.00 0.19 0.19 0.04 0.00 -0.01 0.05 0.11 0.11 0.04 -0.01 -0.01 0.02 0.03 -0.02 0.09 0.00 -0.03 0.00 -0.02 0.01 0.01 0.00 0.15 0.02 0.13 -0.01 0.06 -0.01 -0.03 -0.02 -0.03 0.01 -0.01 -0.09 0.07 0.02 0.04 -0.09 0.06 -0.03 -0.01 -0.03 -0.06 -0.05 0.04 0.03 0.06 -0.03 -0.06 -0.05 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