Gaussian 09 GINC-KIMIK2035 CBGUSER 000246133 EM64L-G09RevD.01 30-Jan-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 259.6229999999999 0 1 AuxInfo=1/0/N:9,19,16,17,12,13,10,11,14,15,6,8,7,18,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:34ClOOCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s5;s4;s7;s7;s8;s8;s10;s11;s12;s13;s1s14s15;s16s17;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6802.inp" -scrdir="/scratch/" chk=000246133.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 000246133 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 16 16 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 34.9688527 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 18 4 5 4 6 7 9 6 8 20 21 22 10 11 12 13 23 24 25 14 26 15 27 16 28 17 29 18 30 18 31 19 32 19 33 34 1.7279 1.4485 1.4495 1.4447 1.4438 1.5173 1.5158 1.5446 1.5084 1.1144 1.1033 1.1011 1.4022 1.4007 1.4041 1.3988 1.0997 1.0979 1.0969 1.397 1.0918 1.3977 1.0936 1.3965 1.0878 1.3985 1.092 1.3971 1.0892 1.3962 1.0893 1.3998 1.0887 1.3976 1.089 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 2 2 2 3 3 7 2 2 2 6 6 8 3 3 3 5 5 21 4 4 10 5 5 12 4 4 4 23 23 24 7 7 14 7 7 15 8 8 16 8 8 17 10 10 18 11 11 18 12 12 19 13 13 19 1 1 14 16 16 17 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 3 7 9 7 9 9 6 8 20 8 20 20 5 21 22 21 22 22 10 11 11 12 13 13 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 18 31 31 19 32 32 19 33 33 14 15 15 17 34 34 110.7869 109.7279 105.4672 109.6492 108.2772 111.0837 107.8582 114.1081 104.6856 111.0073 103.4917 112.9349 113.1602 110.9655 105.3616 107.5542 104.7659 113.4926 114.1912 110.7167 119.4541 120.2099 120.3271 118.6817 121.3747 119.9407 110.6269 110.9319 111.7277 107.3995 107.5246 108.4619 120.1343 119.7491 120.1154 120.1585 119.4579 120.3836 119.8605 120.3703 119.769 119.9826 119.376 120.6412 118.5485 120.7659 120.6856 118.5481 120.7126 120.7393 120.1744 119.8979 119.9276 120.1349 119.7856 120.0795 118.8226 118.8939 122.2835 119.906 119.994 120.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 4 4 4 2 2 3 3 9 9 2 2 2 3 3 3 7 7 7 2 2 2 8 8 8 20 20 20 2 2 6 6 20 20 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 7 7 26 26 7 7 27 27 8 8 28 28 8 8 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 5 5 5 4 4 4 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 7 9 6 8 20 2 7 9 5 21 22 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 3 21 22 3 21 22 3 21 22 12 13 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 1 15 1 15 1 14 1 14 17 34 17 34 16 34 16 34 15.4577 -104.2204 130.7021 -4.7154 117.4365 -123.4663 -20.7371 97.9882 -136.2695 17.8042 -103.5614 138.594 -50.6806 130.4039 -166.858 14.2265 70.9609 -107.9546 -74.7297 44.3528 165.5115 38.9412 158.0237 -80.8176 162.8748 -78.0427 43.116 -7.8338 109.5832 -122.2383 -128.7175 -11.3005 116.878 104.1555 -138.4275 -10.2489 173.1915 -6.1929 -69.5915 111.0241 58.6863 -120.6981 -179.0559 1.3303 -0.1417 -179.7555 178.9943 -1.0554 0.0884 -179.9613 -179.734 0.1486 -0.3405 179.542 179.6978 -0.1621 0.3211 -179.5388 0.1059 -179.9337 179.7182 -0.3214 -0.0015 179.9637 -179.9513 0.0138 0.1335 -179.9322 -179.7498 0.1845 -0.0945 179.8478 179.7636 -0.2941 179.9617 -0.0188 0.0013 -179.9792 179.9861 -0.0335 0.0209 -179.9986 0.093 -179.9673 -179.8413 0.0984 -0.1129 179.9475 179.945 0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 9949 LenP2D= 32481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.91D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00373 0.00580 0.00656 0.01019 0.01586 0.01723 0.02031 0.02079 0.02086 0.02093 0.02106 0.02109 0.02113 0.02117 0.02121 0.02123 0.02128 0.02131 0.02134 0.02144 0.02154 0.02297 0.04786 0.05185 0.05445 0.05843 0.05874 0.05919 0.06120 0.08419 0.08875 0.10745 0.10822 0.11121 0.14721 0.15538 0.15775 0.15980 0.15996 0.15998 0.15999 0.16001 0.16008 0.16012 0.16023 0.16050 0.16074 0.16152 0.20574 0.21407 0.21992 0.22008 0.22040 0.22298 0.23483 0.24030 0.24336 0.25004 0.26306 0.26862 0.29052 0.30809 0.31467 0.32157 0.32397 0.33480 0.33555 0.33735 0.33936 0.34041 0.34397 0.34619 0.34717 0.34883 0.34903 0.34936 0.34972 0.35018 0.35050 0.35202 0.36382 0.37565 0.39054 0.41599 0.41882 0.41933 0.42130 0.45118 0.45540 0.45733 0.45797 0.46041 0.46125 0.46152 0.48666 RFO step: Lambda=-1.29378410D-08. 1 2 3 0.00166715 0.00000154 0.00000000 0.00000092 0.00000016 0.00000016 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 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 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 3.45115 2.82163 2.83022 2.78889 2.78815 2.90086 2.88776 2.93170 2.86252 2.09260 2.09321 2.07805 2.67599 2.67560 2.67606 2.68170 2.08240 2.08367 2.08535 2.66997 2.06871 2.67005 2.06927 2.67134 2.07364 2.66609 2.07074 2.66164 2.06716 2.66075 2.06704 2.67034 2.07048 2.67510 2.07074 2.07067 1.88887 1.82500 1.84110 1.90800 1.91170 1.93809 1.88685 1.97332 1.79286 1.94273 1.87492 2.00755 1.91653 1.92166 1.79885 1.93531 1.87449 1.93770 1.98471 1.92794 2.10449 2.09363 2.08376 2.09007 2.11491 2.07792 1.91130 1.91902 1.92373 1.90666 1.90770 1.89524 2.10557 2.08107 2.09643 2.10622 2.08251 2.09435 2.10591 2.08654 2.09072 2.10069 2.08795 2.09429 2.07160 2.10867 2.10291 2.07118 2.11018 2.10182 2.09402 2.09306 2.09609 2.09925 2.09104 2.09289 2.07762 2.07755 2.12801 2.08852 2.09728 2.09736 0.18606 -1.89912 2.21303 0.23891 2.39632 -1.78191 -0.56136 1.50378 -2.60523 0.70753 -1.36702 2.80820 -0.57762 2.61915 -2.60187 0.59490 1.55690 -1.52952 -1.00675 1.08835 -3.10605 0.99100 3.08609 -1.10831 -3.13920 -1.04411 1.04468 -0.57637 1.49652 -2.59972 -2.68999 -0.61710 1.56985 1.41429 -2.79600 -0.60906 2.24663 -0.92079 -2.00682 1.10894 0.16940 -2.99802 -3.08782 0.06983 -0.00110 -3.12663 3.09306 -0.06443 0.00599 3.13169 3.10591 -0.04048 -0.01040 3.12638 -3.11138 0.05424 0.00456 -3.11300 -0.00174 -3.14107 3.12365 -0.01568 -0.00787 3.13427 -3.13346 0.00868 0.00764 -3.14126 -3.12914 0.00515 0.00403 -3.13596 3.12151 -0.01848 -3.13793 -0.00024 0.00141 3.13909 -3.14049 0.00501 0.00056 -3.13713 0.00107 3.13579 -3.13321 0.00151 -0.00687 3.14159 3.13312 -0.00160 0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00017 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00001 0.00005 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00009 -0.00023 0.00003 0.00005 0.00003 0.00009 -0.00007 0.00001 -0.00008 0.00001 0.00005 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00007 -0.00008 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00049 0.00047 0.00049 -0.00050 -0.00041 -0.00046 -0.00028 -0.00021 -0.00022 -0.00002 0.00006 0.00004 0.00069 0.00073 0.00066 0.00070 0.00065 0.00069 -0.00011 -0.00012 -0.00014 -0.00013 -0.00014 -0.00015 -0.00013 -0.00014 -0.00015 0.00031 0.00024 0.00024 0.00018 0.00011 0.00011 0.00007 0.00000 0.00000 -0.00239 -0.00209 -0.00230 -0.00200 -0.00218 -0.00188 0.00006 0.00007 0.00002 0.00003 -0.00004 -0.00003 0.00000 0.00001 0.00035 0.00034 0.00005 0.00004 -0.00036 -0.00046 -0.00006 -0.00016 -0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 0.00000 0.00006 0.00010 0.00016 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00008 -0.00005 -0.00009 -0.00006 0.00007 0.00004 0.00001 -0.00002 0.00009 -0.00001 0.00002 0.00008 -0.00006 -0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00009 -0.00003 -0.00005 -0.00007 0.00004 0.00003 -0.00003 -0.00002 0.00001 0.00008 -0.00006 0.00004 -0.00001 -0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00007 -0.00011 -0.00010 -0.00020 0.00007 0.00016 0.00013 -0.00014 -0.00019 -0.00018 0.00026 0.00017 0.00021 0.00013 0.00031 0.00022 0.00010 0.00012 0.00013 0.00007 0.00008 0.00010 -0.00001 0.00000 0.00001 0.00014 0.00016 0.00016 0.00015 0.00018 0.00018 0.00016 0.00019 0.00018 -0.00022 -0.00020 -0.00020 -0.00018 -0.00014 -0.00011 -0.00015 -0.00002 -0.00006 0.00007 0.00010 0.00002 0.00002 -0.00007 0.00004 0.00010 0.00002 0.00007 -0.00004 -0.00014 -0.00001 -0.00012 0.00008 0.00002 -0.00005 -0.00011 0.00001 -0.00005 0.00010 0.00004 0.00000 0.00004 -0.00006 -0.00002 -0.00001 -0.00006 0.00009 0.00005 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-0.00066 -0.00020 -0.00005 -0.00008 -0.00016 -0.00013 -0.00014 0.00095 0.00091 0.00087 0.00083 0.00095 0.00091 -0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00005 -0.00014 -0.00014 -0.00014 0.00045 0.00040 0.00040 0.00033 0.00029 0.00029 0.00023 0.00018 0.00019 -0.00261 -0.00229 -0.00250 -0.00218 -0.00232 -0.00200 -0.00009 0.00005 -0.00004 0.00009 0.00006 -0.00002 0.00002 -0.00006 0.00039 0.00043 0.00007 0.00012 -0.00040 -0.00059 -0.00008 -0.00027 0.00004 0.00002 -0.00009 -0.00011 0.00000 -0.00003 0.00008 0.00005 0.00002 0.00006 -0.00003 0.00001 -0.00001 0.00001 0.00019 0.00021 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00010 -0.00006 -0.00014 -0.00010 0.00010 0.00006 0.00008 0.00004 3.45127 2.82156 2.83041 2.78900 2.78810 2.90081 2.88776 2.93174 2.86248 2.09259 2.09320 2.07803 2.67596 2.67563 2.67606 2.68173 2.08239 2.08367 2.08535 2.67001 2.06870 2.67005 2.06928 2.67132 2.07364 2.66608 2.07075 2.66160 2.06715 2.66076 2.06703 2.67032 2.07049 2.67510 2.07073 2.07067 1.88886 1.82498 1.84112 1.90814 1.91160 1.93804 1.88680 1.97335 1.79288 1.94279 1.87467 2.00759 1.91666 1.92163 1.79898 1.93523 1.87447 1.93765 1.98468 1.92799 2.10446 2.09366 2.08377 2.09007 2.11496 2.07788 1.91125 1.91903 1.92372 1.90668 1.90772 1.89524 2.10559 2.08104 2.09644 2.10622 2.08249 2.09436 2.10594 2.08651 2.09072 2.10070 2.08804 2.09420 2.07156 2.10868 2.10294 2.07115 2.11020 2.10183 2.09402 2.09305 2.09608 2.09926 2.09101 2.09291 2.07761 2.07751 2.12806 2.08851 2.09728 2.09738 0.18657 -1.89863 2.21345 0.23831 2.39582 -1.78258 -0.56157 1.50373 -2.60531 0.70737 -1.36715 2.80806 -0.57667 2.62006 -2.60099 0.59573 1.55785 -1.52861 -1.00675 1.08834 -3.10605 0.99094 3.08604 -1.10836 -3.13934 -1.04425 1.04455 -0.57592 1.49692 -2.59932 -2.68965 -0.61681 1.57013 1.41452 -2.79582 -0.60888 2.24402 -0.92307 -2.00933 1.10676 0.16708 -3.00002 -3.08791 0.06988 -0.00114 -3.12654 3.09312 -0.06444 0.00601 3.13163 3.10630 -0.04005 -0.01034 3.12650 -3.11178 0.05364 0.00449 -3.11328 -0.00170 -3.14105 3.12356 -0.01579 -0.00787 3.13423 -3.13338 0.00872 0.00766 -3.14119 -3.12917 0.00517 0.00403 -3.13595 3.12171 -0.01827 -3.13796 -0.00027 0.00140 3.13909 -3.14049 0.00501 0.00060 -3.13709 0.00096 3.13573 -3.13336 0.00141 -0.00677 -3.14154 3.13320 -0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.009706 0.001667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.159429e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 18 4 5 4 6 7 9 6 8 20 21 22 10 11 12 13 23 24 25 14 26 15 27 16 28 17 29 18 30 18 31 19 32 19 33 34 1.8263 1.4931 1.4977 1.4758 1.4754 1.5351 1.5281 1.5514 1.5148 1.1074 1.1077 1.0997 1.4161 1.4159 1.4161 1.4191 1.102 1.1026 1.1035 1.4129 1.0947 1.4129 1.095 1.4136 1.0973 1.4108 1.0958 1.4085 1.0939 1.408 1.0938 1.4131 1.0957 1.4156 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 2 2 2 3 3 7 2 2 2 6 6 8 3 3 3 5 5 21 4 4 10 5 5 12 4 4 4 23 23 24 7 7 14 7 7 15 8 8 16 8 8 17 10 10 18 11 11 18 12 12 19 13 13 19 1 1 14 16 16 17 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 3 7 9 7 9 9 6 8 20 8 20 20 5 21 22 21 22 22 10 11 11 12 13 13 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 18 31 31 19 32 32 19 33 33 14 15 15 17 34 34 108.2242 104.5649 105.487 109.3204 109.5321 111.0443 108.1084 113.063 102.7231 111.31 107.4252 115.0241 109.8089 110.1029 103.0664 110.8852 107.4003 111.0222 113.7157 110.4626 120.5782 119.9562 119.3909 119.7521 121.1755 119.0561 109.5094 109.9517 110.2216 109.2436 109.303 108.5895 120.6405 119.2364 120.1167 120.6775 119.3188 119.9974 120.6599 119.5501 119.7894 120.3607 119.6308 119.9941 118.694 120.8181 120.4878 118.67 120.9047 120.4254 119.9785 119.9233 120.0969 120.2782 119.8079 119.9138 119.039 119.0349 121.9258 119.6635 120.1652 120.1701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 6 6 6 4 4 4 2 2 3 3 9 9 2 2 2 3 3 3 7 7 7 2 2 2 8 8 8 20 20 20 2 2 6 6 20 20 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 7 7 26 26 7 7 27 27 8 8 28 28 8 8 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 5 5 5 4 4 4 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 3 7 9 6 8 20 2 7 9 5 21 22 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 3 21 22 3 21 22 3 21 22 12 13 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 1 15 1 15 1 14 1 14 17 34 17 34 16 34 16 10.6605 -108.8115 126.7972 13.6885 137.2992 -102.0961 -32.1638 86.1602 -149.2685 40.5386 -78.3246 160.8981 -33.0954 150.0661 -149.076 34.0855 89.2036 -87.6349 -57.6823 62.3576 -177.9636 56.78 176.82 -63.5012 -179.8629 -59.823 59.8558 -33.0233 85.7445 -148.9529 -154.1248 -35.357 89.9456 81.033 -160.1992 -34.8966 128.7225 -52.7571 -114.9826 63.5378 9.7058 -171.7738 -176.919 4.0009 -0.0628 -179.1429 177.2193 -3.6914 0.3432 179.4325 177.9556 -2.3196 -0.5961 179.1287 -178.269 3.1076 0.2615 -178.3619 -0.0999 -179.9703 178.9722 -0.8983 -0.4508 179.5803 -179.5339 0.4972 0.4376 -179.9807 -179.2866 0.2952 0.2312 -179.6772 178.8496 -1.0588 -179.7902 -0.014 0.0807 179.8568 -179.937 0.2869 0.0321 -179.7441 0.0611 179.6677 -179.5199 0.0866 -0.3936 -180.0001 179.5147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.6229999999999 AuxInfo=1/0/N:9,19,16,17,12,13,10,11,14,15,6,8,7,18,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:34ClOOCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s5;s4;s7;s7;s8;s8;s10;s11;s12;s13;s1s14s15;s16s17;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.649013 0.000000 6.680104 2.302521 0.000000 6.013653 1.448538 1.444698 0.000000 7.338300 1.449455 2.377400 2.385255 0.000000 7.248283 2.371079 1.443794 2.362174 1.544641 0.000000 4.496537 2.424552 2.442605 1.517270 3.308452 3.244349 0.000000 7.101515 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17.8024 -1.3128 -4700.5014 -2520.3499 -681.4112 368.7199 90.0876 332.7652 -142.3516 -23.9897 -155.6320 -1170.5231 -867.3523 -539.7728 -41.4418 37.8649 75.3697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.6229999999999 AuxInfo=1/0/N:9,19,16,17,12,13,10,11,14,15,6,8,7,18,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:34ClOOCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s5;s4;s7;s7;s8;s8;s10;s11;s12;s13;s1s14s15;s16s17;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.839020 0.000000 6.858742 2.363116 0.000000 6.171074 1.493142 1.475816 0.000000 7.627464 1.497687 2.370373 2.423068 0.000000 7.173635 2.381873 1.475428 2.334541 1.551388 0.000000 4.637165 2.470341 2.482237 1.535072 3.398403 3.093314 0.000000 7.811434 2.487280 3.725414 3.642886 1.514782 2.586403 4.205328 0.000000 6.871670 2.467874 2.432114 1.528139 3.558815 3.620137 2.555300 4.878216 0.000000 4.109013 2.855338 3.744729 2.563856 3.955552 4.062545 1.416071 4.364666 3.400193 0.000000 4.108493 3.737945 2.878775 2.555721 4.383894 3.597540 1.415868 5.203691 3.377712 2.444971 0.000000 9.173612 3.637592 4.835729 4.883752 2.535535 3.634013 5.594172 1.416111 5.969998 5.729864 6.592328 0.000000 6.856882 3.029040 4.288506 3.999141 2.556156 3.220539 4.026896 1.419092 5.370954 3.859331 4.943322 2.443599 0.000000 2.795759 4.243931 4.897538 3.865500 5.228215 5.174420 2.457818 5.451987 4.629908 1.412888 2.831065 6.811952 4.663255 0.000000 2.795312 4.885331 4.266586 3.860464 5.559805 4.813008 2.458132 6.146171 4.615483 2.831783 1.412930 7.553956 5.596270 2.462471 0.000000 9.661120 4.819146 6.103107 6.087171 3.840435 4.826672 6.585855 2.458721 7.238272 6.516821 7.556039 1.413614 2.826311 7.426249 8.355921 0.000000 7.492147 4.371721 5.676126 5.398092 3.849754 4.521241 5.313790 2.455231 6.747179 4.945992 6.166152 2.820024 1.410832 5.515484 6.635137 2.445547 0.000000 1.826271 5.062156 5.080547 4.344924 5.889924 5.462594 2.810897 6.231834 5.104223 2.427142 2.426469 7.630532 5.456336 1.408481 1.408007 8.279737 6.327501 0.000000 8.907328 5.118537 6.458186 6.303920 4.356163 5.191117 6.471386 2.841850 7.575456 6.189684 7.376351 2.447725 2.451187 6.868735 7.958159 1.413081 1.415601 7.712504 0.000000 8.653085 2.112487 2.791568 3.004745 1.107356 2.190299 4.253011 2.161915 3.766219 4.873157 5.227277 2.612052 3.460006 6.207243 6.489510 4.023276 4.615412 6.883833 4.843910 0.000000 6.426541 2.858521 2.137541 2.745377 2.206052 1.107678 2.925862 2.709921 4.205293 3.763627 3.232526 3.885928 2.841502 4.652910 4.228377 4.848830 4.058215 4.825625 4.921511 3.095567 0.000000 8.087765 3.326692 2.087225 3.272070 2.233459 1.099654 4.116146 3.136107 4.360540 5.151523 4.437082 3.845272 3.942805 6.231082 5.647904 5.029980 5.104184 6.418977 5.564991 2.447507 1.813243 0.000000 7.946944 2.689617 2.644884 2.162005 3.513036 3.727447 3.499325 4.921061 1.101959 4.342565 4.323520 5.811089 5.677577 5.643234 5.630258 7.153363 7.040210 6.161407 7.689361 3.384259 4.541825 4.268143 0.000000 6.730881 2.734669 3.395481 2.168162 4.088588 4.420472 2.806439 5.219423 1.102631 3.197884 3.798257 6.305347 5.578712 4.369152 4.831813 7.486618 6.879289 5.041799 7.738560 4.338994 4.902126 5.262843 1.797507 0.000000 6.728575 3.430347 2.711544 2.172266 4.394804 4.110946 2.811218 5.749173 1.103522 3.824273 3.172670 6.888473 6.165491 4.847811 4.351524 8.162252 7.557084 5.040960 8.456334 4.631171 4.609246 4.757642 1.798897 1.791462 0.000000 4.974319 2.511222 4.075504 2.757228 3.730095 4.252875 2.172077 3.994479 3.476222 1.094712 3.433687 5.250543 3.564521 2.178716 3.926365 5.997908 4.586619 3.424034 5.721537 4.561000 4.109276 5.346682 4.261729 3.078505 4.154780 0.000000 4.972944 4.078749 2.541851 2.745315 4.502758 3.435759 2.173037 5.497698 3.436538 3.434589 1.095012 6.815736 5.445856 3.926022 2.177723 7.871172 6.716927 3.422941 7.831201 5.212797 3.214610 4.059912 4.227104 4.112290 3.028473 4.333217 0.000000 9.968640 3.902194 4.927561 5.108284 2.733263 3.838214 6.065467 2.177670 6.006524 6.353559 7.064522 1.097325 3.438324 7.543493 8.152991 2.178013 3.917298 8.343434 3.440612 2.343422 4.349479 3.842223 5.648338 6.408665 6.927474 5.862447 7.164281 0.000000 5.775060 2.826360 3.928084 3.480852 2.767074 3.118835 3.158699 2.179956 4.896228 2.906626 4.013992 3.436852 1.095787 3.611171 4.552873 3.921933 2.176440 4.362058 3.443349 3.826310 2.543469 4.020833 5.398883 5.066117 5.585472 2.809547 4.637668 4.343849 0.000000 2.924040 4.892812 5.864775 4.747404 5.902969 6.039036 3.452410 5.926608 5.446621 2.185513 3.924924 7.207108 5.006363 1.093894 3.450102 7.668315 5.643051 2.178030 6.983539 6.874162 5.505452 7.111805 6.426767 5.024870 5.747349 2.522645 5.019890 8.001651 4.024009 0.000000 2.922325 5.854922 4.918389 4.740662 6.415578 5.485928 3.453088 7.023752 5.425969 3.925566 2.186417 8.411556 6.477195 3.449684 1.093832 9.202959 7.473178 2.176887 8.790432 7.320033 4.862927 6.192318 6.407629 5.725123 4.998415 5.020142 2.522230 8.995108 5.455059 4.347351 0.000000 10.751697 5.738766 6.987762 7.034270 4.712488 5.708857 7.627280 3.448750 8.109515 7.578464 8.604452 2.178072 3.921950 8.507780 9.436105 1.095653 3.440317 9.374504 2.179457 4.699535 5.813040 5.776599 7.921368 8.363627 9.052999 7.018777 8.874603 2.505342 5.017537 8.727372 10.274373 0.000000 7.035528 5.064958 6.319050 5.954247 4.728600 5.248474 5.595216 3.446122 7.321593 5.045553 6.338615 3.915790 2.174438 5.334397 6.574779 3.438802 1.095787 6.101356 2.179869 5.586159 4.615230 5.893825 7.742366 7.381748 8.068751 4.768389 6.991160 5.013040 2.503399 5.317009 7.371123 4.346665 0.000000 9.523630 6.182588 7.533515 7.365721 5.451882 6.251157 7.450690 3.937600 8.639749 7.073842 8.322038 3.441806 3.443826 7.629333 8.802857 2.180271 2.182593 8.470091 1.095752 5.918210 5.919987 6.590982 8.768989 8.762009 9.520706 6.595815 8.810870 4.346709 4.347970 7.637009 9.609861 2.513122 2.512758 0.000000 0.5160577 0.1984530 0.1566538 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= 219 219 219 220 220 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 9773 LenP2D= 31719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.91D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 219 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1227.77238791798 -1227.86795247093 -0.095564552953 -1228.06333889550 -0.195386424565 -1228.06760233798 -0.004263442489 -1228.08302114672 -0.015418808734 -1228.08371991795 -0.000698771232 -1228.08375700118 -0.000037083233 -1228.08376519714 -0.000008195954 -1228.08391557924 -0.000150382102 -1228.08391586995 -0.000000290711 -1228.08391611097 -0.000000241015 -1228.08391640414 -0.000000293174 -1228.08391642037 -0.000000016227 -1228.08391642089 -0.000000000525 -1228.08391642093 -0.000000000040 -1228.08391642095 -0.000000000022 -1228.08391642 16 1.223936303999e+03 -5.904268648486e+03 1.941415968716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.18078687e-01 3.94473013e-01 -1.31435384e-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 17 8 8 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 0.024887910 -0.037199807 -0.009261656 -0.001296915 -0.002779041 0.021097312 0.014681599 0.017262721 -0.006107668 0.007993634 0.002530550 0.000270238 -0.010814708 0.002015700 0.006865119 -0.001011383 0.005659530 -0.013116241 -0.002508265 0.007156991 0.000122821 -0.002233118 0.007901382 0.001401671 0.007403035 0.007784748 0.007269428 -0.001280166 0.000726923 0.007066562 -0.000975318 0.005944546 -0.006872051 -0.001566064 0.002851204 -0.001322969 0.009135369 -0.001194132 0.005974768 -0.001061755 -0.001335042 0.006909036 0.000796011 0.001109122 -0.005477254 -0.008748325 -0.000731889 -0.006046575 0.003783839 -0.007371825 0.003024488 -0.011027166 0.017072187 0.003316898 -0.005042745 -0.009507921 -0.001869661 -0.001670460 -0.002112589 -0.008980750 -0.007799816 -0.003202772 -0.000304455 -0.006056145 -0.002295454 -0.001773664 -0.003739536 0.000151589 -0.001441980 0.001054709 -0.003909184 0.002546962 0.004011103 -0.000705339 -0.001755602 -0.000797429 0.000127050 0.002416290 -0.000019223 0.000756009 0.000565076 -0.002674304 0.005724598 -0.002016230 -0.001092400 0.000406694 0.000023625 0.001041298 -0.002746544 0.001738366 0.001522003 -0.001378643 -0.002612260 -0.004257696 -0.000328337 -0.002598573 0.001798829 -0.003926004 0.001708211 -0.002436400 -0.004457019 -0.000759280 0.037199807 0.007228880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1228.10231718223 -1228.10242987626 -0.000112694030 -1228.10242974366 0.000000132596 -1228.10244443223 -0.000014688564 -1228.10244433235 0.000000099878 -1228.10244485677 -0.000000524423 -1228.10244508341 -0.000000226641 -1228.10244509234 -0.000000008927 -1228.10244509290 -0.000000000560 -1228.10244509301 -0.000000000108 -1228.10244509296 0.000000000048 -1228.10244509 11 1.222934165049e+03 -5.817499232905e+03 1.898592951021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 0.74383 1.22402 0.97456 1.01045 1.08742 0.92790 1.79369 1.79115 1.80272 0.22826 0.22834 0.22752 0.80529 0.77423 0.92077 0.80103 0.74832 0.96968 1.13245 0.85924 0.94645 0.94232 0.94341 1.32342 1.12392 0.18540 0.46529 0.37479 1.13245 0.85926 0.94931 0.92804 1.12719 1.20118 1.06902 0.33881 0.37711 0.27941 1.17464 0.81366 0.75775 0.53493 0.79417 0.88263 0.75224 -0.01469 0.09085 0.04123 1.17445 0.81391 0.74320 0.62610 0.83064 0.93842 0.78198 0.10369 0.14582 0.07123 1.17442 0.81406 0.74896 0.62483 0.77248 0.90501 0.91067 0.08976 0.19588 0.13428 1.17439 0.81389 0.75515 0.41235 0.84956 0.87269 0.86981 -0.00074 -0.08744 -0.05331 1.17438 0.81397 0.75726 0.38782 0.91580 0.89970 0.77635 -0.24211 -0.21976 0.21327 1.17422 0.81422 0.72951 0.68647 0.93057 0.88822 0.90735 0.21134 0.17244 0.19221 1.17439 0.81401 0.75280 0.56014 0.86418 0.87040 0.87758 0.17249 0.06569 0.22659 1.17439 0.81402 0.75200 0.55935 0.83884 0.89820 0.87507 0.10053 0.18641 0.17769 1.17440 0.81404 0.75231 0.56007 0.91703 0.93482 0.75890 0.09738 0.19627 0.25597 1.17438 0.81397 0.75307 0.56318 0.94885 0.91204 0.75178 0.20206 0.01328 0.23999 1.17438 0.81408 0.75228 0.52541 0.84357 0.90758 0.86623 0.04970 0.17785 0.09879 1.17438 0.81408 0.75264 0.52526 0.87104 0.86852 0.87740 0.18343 -0.01099 0.15069 1.17442 0.81415 0.75572 0.52073 0.93933 0.91134 0.75338 0.15192 -0.04594 0.24438 1.17441 0.81413 0.75555 0.52528 0.91649 0.93712 0.75127 -0.01937 0.13426 0.24716 1.17452 0.81398 0.75187 0.64924 0.80988 0.80943 0.90839 0.08535 0.02712 0.07883 1.17443 0.81417 0.75619 0.53444 0.92017 0.92895 0.75101 0.02990 0.08667 0.24293 0.51791 0.25614 0.51352 0.25644 0.51434 0.24278 0.50773 0.25033 0.50756 0.25993 0.50764 0.26221 0.51074 0.21090 0.51135 0.21762 0.51584 0.25180 0.51420 0.23025 0.51150 0.23094 0.51150 0.23282 0.51591 0.25557 0.51583 0.25494 0.51566 0.25360 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 Cl O O 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 -0.059187 -0.296688 -0.261792 0.172586 -0.229459 -0.370359 0.393665 0.523328 -0.706547 -0.378269 -0.376501 -0.461191 -0.372595 -0.209858 -0.206452 -0.219421 -0.236308 -0.108615 -0.238832 0.225948 0.230044 0.242874 0.241938 0.232506 0.230148 0.278366 0.271034 0.232356 0.255559 0.257557 0.255679 0.228520 0.229225 0.230740 0.00000 -8.91108069e-01 2.78552497e-01 -2.55538932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2650 0.7080 -0.6495 2.4603 -115.3611 -115.8908 -118.3467 5.3644 1.3042 -1.9114 1.1717 0.6421 -1.8138 5.3644 1.3042 -1.9114 -180.7940 38.1006 -3.9763 -61.4912 45.9398 -12.5973 -4.0251 19.7296 12.3358 -1.5692 -5992.7468 -2293.1537 -526.4114 431.4459 -61.0144 329.6264 -30.6470 19.9263 -70.2299 -1384.9569 -1144.9974 -479.5629 -34.1605 40.7146 62.7421 0 -1228.1024451 6.244E-9 1.487E-5 0.87116,0.4773536,-1.3485137,3.9882904,0.9696477,-1.4211047 C01 [X(C16H15Cl1O2)] -0.8911081 0.2785525 -0.2555389 @ 0.000022956 -0.000015314 -0.000034732 0.000007833 0.000009209 0.000025041 -0.000013914 0.000002036 -0.000035723 0.000013825 -0.000043418 0.000041875 -0.000026056 -0.000017276 0.000012801 0.000009452 0.000026444 -0.000004189 -0.000010387 0.000021190 -0.000010407 0.000008578 0.000006257 -0.000007922 -0.000009705 -0.000002065 0.000011710 -0.000000588 0.000018732 -0.000013180 0.000004353 0.000001281 -0.000002163 -0.000005115 -0.000010038 0.000015400 0.000003046 -0.000003329 0.000007626 0.000019738 -0.000024849 -0.000020536 0.000009551 0.000005126 -0.000021878 0.000008882 -0.000000356 0.000007619 -0.000003348 -0.000002389 -0.000008895 -0.000040191 0.000040147 -0.000004484 0.000000839 -0.000005086 -0.000002275 0.000000849 -0.000004529 0.000029058 -0.000002800 0.000010014 0.000012842 -0.000007209 0.000012000 0.000020983 0.000000113 -0.000011746 0.000016211 0.000006549 -0.000009428 0.000008593 -0.000001800 -0.000003696 0.000009292 0.000006850 -0.000013045 -0.000007632 -0.000008093 0.000013389 -0.000000680 -0.000000387 -0.000005774 0.000015281 -0.000001645 -0.000000048 -0.000015881 0.000006588 -0.000002063 -0.000023611 -0.000008033 0.000015777 -0.000014135 0.000000880 -0.000005608 0.000008639 0.000005081 0.000000827 -0.000012372 0.000003307 -0.000002372 -0.000002276 259.6229999999999 AuxInfo=1/0/N:9,19,16,17,12,13,10,11,14,15,6,8,7,18,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:34ClOOCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s5;s4;s7;s7;s8;s8;s10;s11;s12;s13;s1s14s15;s16s17;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000246133 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.6229999999999 0 1 AuxInfo=1/0/N:9,19,16,17,12,13,10,11,14,15,6,8,7,18,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:34ClOOCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s5;s4;s7;s7;s8;s8;s10;s11;s12;s13;s1s14s15;s16s17;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7660.inp" -scrdir="/scratch/" chk=000246133-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 000246133 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 16 16 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 34.9688527 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000275 0.000081 0.094336 0.029278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.455382e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1467.8696538670 228 528 228 72 72 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 34 34 34 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 0 259.6229999999999 AuxInfo=1/0/N:9,19,16,17,12,13,10,11,14,15,6,8,7,18,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:34ClOOCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s5;s4;s7;s7;s8;s8;s10;s11;s12;s13;s1s14s15;s16s17;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.839020 0.000000 6.858742 2.363116 0.000000 6.171073 1.493142 1.475816 0.000000 7.627463 1.497687 2.370374 2.423069 0.000000 7.173635 2.381873 1.475428 2.334542 1.551388 0.000000 4.637165 2.470342 2.482236 1.535071 3.398402 3.093314 0.000000 7.811434 2.487279 3.725414 3.642886 1.514782 2.586402 4.205328 0.000000 6.871670 2.467874 2.432114 1.528139 3.558815 3.620138 2.555300 4.878215 0.000000 4.109013 2.855338 3.744729 2.563856 3.955551 4.062546 1.416072 4.364666 3.400193 0.000000 4.108494 3.737946 2.878774 2.555721 4.383893 3.597540 1.415869 5.203690 3.377712 2.444971 0.000000 9.173612 3.637592 4.835729 4.883752 2.535535 3.634012 5.594172 1.416111 5.969998 5.729864 6.592328 0.000000 6.856882 3.029040 4.288506 3.999141 2.556156 3.220538 4.026896 1.419092 5.370954 3.859331 4.943322 2.443598 0.000000 2.795759 4.243931 4.897538 3.865500 5.228215 5.174420 2.457819 5.451987 4.629908 1.412888 2.831066 6.811952 4.663255 0.000000 2.795311 4.885331 4.266586 3.860464 5.559805 4.813008 2.458132 6.146170 4.615483 2.831783 1.412931 7.553956 5.596270 2.462471 0.000000 9.661120 4.819146 6.103108 6.087171 3.840435 4.826672 6.585855 2.458722 7.238272 6.516821 7.556039 1.413615 2.826311 7.426249 8.355921 0.000000 7.492148 4.371722 5.676127 5.398093 3.849754 4.521242 5.313790 2.455232 6.747179 4.945993 6.166152 2.820024 1.410832 5.515484 6.635137 2.445547 0.000000 1.826272 5.062156 5.080546 4.344923 5.889923 5.462593 2.810897 6.231834 5.104223 2.427142 2.426469 7.630531 5.456336 1.408481 1.408006 8.279737 6.327501 0.000000 8.907327 5.118537 6.458186 6.303920 4.356163 5.191116 6.471385 2.841850 7.575456 6.189684 7.376351 2.447726 2.451186 6.868735 7.958158 1.413082 1.415600 7.712503 0.000000 8.653085 2.112486 2.791569 3.004745 1.107357 2.190299 4.253011 2.161915 3.766219 4.873157 5.227277 2.612052 3.460006 6.207243 6.489510 4.023275 4.615412 6.883833 4.843910 0.000000 6.426541 2.858521 2.137541 2.745377 2.206052 1.107678 2.925861 2.709921 4.205293 3.763627 3.232526 3.885927 2.841502 4.652910 4.228377 4.848830 4.058215 4.825625 4.921510 3.095566 0.000000 8.087765 3.326692 2.087225 3.272071 2.233459 1.099654 4.116145 3.136107 4.360541 5.151523 4.437082 3.845271 3.942805 6.231082 5.647904 5.029980 5.104184 6.418976 5.564990 2.447507 1.813243 0.000000 7.946943 2.689616 2.644885 2.162005 3.513036 3.727448 3.499324 4.921061 1.101958 4.342565 4.323519 5.811089 5.677576 5.643235 5.630258 7.153363 7.040210 6.161406 7.689361 3.384259 4.541825 4.268144 0.000000 6.730880 2.734669 3.395481 2.168161 4.088588 4.420472 2.806439 5.219423 1.102630 3.197884 3.798257 6.305347 5.578712 4.369153 4.831813 7.486618 6.879289 5.041798 7.738560 4.338994 4.902126 5.262843 1.797507 0.000000 6.728575 3.430347 2.711544 2.172266 4.394804 4.110946 2.811218 5.749173 1.103522 3.824274 3.172671 6.888472 6.165491 4.847812 4.351525 8.162252 7.557084 5.040960 8.456334 4.631171 4.609245 4.757642 1.798896 1.791462 0.000000 4.974319 2.511223 4.075504 2.757228 3.730095 4.252875 2.172078 3.994479 3.476222 1.094711 3.433687 5.250543 3.564521 2.178716 3.926364 5.997908 4.586619 3.424033 5.721537 4.561000 4.109276 5.346682 4.261729 3.078505 4.154780 0.000000 4.972944 4.078750 2.541850 2.745315 4.502758 3.435759 2.173037 5.497697 3.436539 3.434589 1.095012 6.815736 5.445856 3.926023 2.177724 7.871173 6.716927 3.422941 7.831201 5.212797 3.214610 4.059912 4.227104 4.112290 3.028473 4.333217 0.000000 9.968640 3.902194 4.927561 5.108284 2.733262 3.838214 6.065467 2.177670 6.006524 6.353558 7.064522 1.097325 3.438324 7.543493 8.152991 2.178012 3.917298 8.343433 3.440613 2.343422 4.349479 3.842222 5.648337 6.408665 6.927474 5.862447 7.164281 0.000000 5.775061 2.826360 3.928084 3.480852 2.767074 3.118835 3.158700 2.179956 4.896228 2.906626 4.013993 3.436852 1.095787 3.611171 4.552873 3.921933 2.176440 4.362058 3.443348 3.826310 2.543469 4.020833 5.398884 5.066117 5.585472 2.809548 4.637669 4.343849 0.000000 2.924040 4.892813 5.864775 4.747404 5.902969 6.039037 3.452411 5.926608 5.446622 2.185514 3.924925 7.207108 5.006364 1.093894 3.450102 7.668316 5.643052 2.178030 6.983539 6.874162 5.505453 7.111805 6.426767 5.024870 5.747350 2.522646 5.019891 8.001651 4.024009 0.000000 2.922324 5.854923 4.918389 4.740662 6.415578 5.485928 3.453088 7.023752 5.425969 3.925566 2.186417 8.411556 6.477196 3.449684 1.093832 9.202960 7.473178 2.176887 8.790432 7.320033 4.862927 6.192319 6.407629 5.725122 4.998416 5.020142 2.522230 8.995108 5.455060 4.347352 0.000000 10.751696 5.738766 6.987762 7.034270 4.712487 5.708856 7.627279 3.448751 8.109515 7.578463 8.604452 2.178072 3.921949 8.507779 9.436105 1.095653 3.440316 9.374503 2.179457 4.699534 5.813040 5.776598 7.921368 8.363627 9.052998 7.018777 8.874602 2.505343 5.017537 8.727373 10.274373 0.000000 7.035528 5.064959 6.319050 5.954247 4.728601 5.248474 5.595217 3.446123 7.321594 5.045553 6.338615 3.915790 2.174438 5.334397 6.574779 3.438803 1.095787 6.101356 2.179868 5.586160 4.615230 5.893825 7.742366 7.381749 8.068752 4.768390 6.991160 5.013040 2.503399 5.317009 7.371124 4.346664 0.000000 9.523630 6.182588 7.533515 7.365721 5.451882 6.251157 7.450689 3.937600 8.639749 7.073842 8.322038 3.441806 3.443826 7.629332 8.802857 2.180271 2.182592 8.470090 1.095752 5.918210 5.919987 6.590981 8.768989 8.762008 9.520706 6.595815 8.810870 4.346709 4.347970 7.637009 9.609862 2.513121 2.512758 0.000000 C16H15ClO2 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 0 259.6229999999999 AuxInfo=1/0/N:9,19,16,17,12,13,10,11,14,15,6,8,7,18,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:34ClOOCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s5;s4;s7;s7;s8;s8;s10;s11;s12;s13;s1s14s15;s16s17;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5160577 0.1984531 0.1566538 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= 11026 NPrTT= 55721 LenC2= 9773 LenP2D= 31719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.91D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 219 219 219 219 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1227.81697561507 -1227.89987895399 -0.082903338924 -1228.08252416200 -0.182645208005 -1228.08797515336 -0.005450991365 -1228.10111036107 -0.013135207705 -1228.10194891276 -0.000838551690 -1228.10200367844 -0.000054765685 -1228.10201198845 -0.000008310009 -1228.10243128153 -0.000419293075 -1228.10243214427 -0.000000862738 -1228.10243196935 0.000000174914 -1228.10243282955 -0.000000860202 -1228.10243284070 -0.000000011142 -1228.10243284191 -0.000000001210 -1228.10243284212 -0.000000000212 -1228.10243284211 0.000000000009 -1228.10243284 16 1.222934064927e+03 -5.817498680997e+03 1.898592529361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789186. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.57D+02 6.72D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 7.06D+01 1.37D+00. 102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 4.71D-01 1.09D-01. 102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.59D-04 2.96D-03. 79 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 9.60D-08 2.28D-05. 6 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 9.29D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.05D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.029 13.453 192.308 -10.555 9.032 119.936 383.238 46.322 362.023 -34.511 35.611 225.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2769.900S 2018-01-30T10:11:28.000+01:00 -100.70359 -18.78228 -18.77214 -10.01405 -9.97113 -9.96668 -9.95737 -9.92476 -9.92457 -9.92442 -9.92250 -9.92042 -9.91960 -9.91373 -9.91321 -9.91284 -9.91218 -9.91043 -9.89265 -9.18262 -7.00833 -6.99470 -6.99433 -0.99161 -0.90269 -0.81279 -0.78615 -0.76853 -0.73402 -0.69416 -0.69273 -0.68096 -0.66503 -0.64083 -0.58796 -0.56764 -0.56438 -0.55338 -0.52960 -0.51993 -0.47795 -0.46744 -0.46188 -0.43720 -0.42738 -0.42282 -0.41285 -0.40704 -0.40280 -0.39108 -0.38601 -0.37922 -0.37278 -0.36628 -0.34966 -0.34852 -0.34461 -0.34045 -0.32537 -0.32433 -0.31964 -0.30585 -0.29723 -0.28894 -0.28422 -0.26953 -0.24352 -0.23807 -0.23360 -0.22826 -0.22279 -0.21228 -0.05545 -0.05374 -0.04906 -0.04354 -0.01572 0.04388 0.05313 0.07164 0.08999 0.09137 0.09748 0.09839 0.10773 0.11534 0.12469 0.12904 0.13240 0.13627 0.14099 0.14640 0.15382 0.15554 0.15840 0.16449 0.16683 0.17482 0.18220 0.18753 0.19415 0.20687 0.21507 0.22291 0.22698 0.23782 0.25105 0.25697 0.26043 0.26903 0.27198 0.27558 0.28795 0.29356 0.29799 0.29992 0.31475 0.32413 0.33116 0.33544 0.34440 0.34669 0.35071 0.35692 0.35999 0.36533 0.37322 0.37527 0.38459 0.39575 0.39772 0.39939 0.40188 0.40526 0.41204 0.42447 0.42643 0.43501 0.44319 0.45162 0.45992 0.46312 0.47979 0.48602 0.49467 0.50970 0.51673 0.52452 0.54660 0.55765 0.58058 0.58699 0.61149 0.61547 0.62339 0.63289 0.64547 0.65788 0.67062 0.68978 0.69317 0.70629 0.71957 0.73071 0.74078 0.77959 0.78387 0.82032 0.86592 0.87885 0.88515 0.89299 0.90582 0.91975 0.93279 0.95804 0.96423 0.97562 0.99939 1.00838 1.02092 1.04324 1.05206 1.05705 1.08005 1.08781 1.10044 1.10983 1.12240 1.13511 1.14344 1.18195 1.18549 1.20175 1.21225 1.25533 1.28022 1.33411 1.34616 1.38564 1.39416 1.47742 1.49210 1.72204 1.81807 5.87456 5.90532 5.90991 8.80233 22.27501 22.31996 22.48793 22.50905 22.54917 22.55451 22.56484 22.59557 22.61028 22.63624 22.64580 22.67763 22.68962 22.69425 22.77339 22.77609 41.53715 41.57871 217.70347 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 Cl O O 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 -0.059239 -0.296805 -0.261829 0.172523 -0.229191 -0.370368 0.394220 0.523078 -0.706462 -0.378610 -0.376670 -0.461179 -0.372428 -0.209752 -0.206538 -0.219417 -0.236338 -0.108588 -0.238792 0.225927 0.229997 0.242869 0.241921 0.232519 0.230147 0.278391 0.271005 0.232346 0.255519 0.257539 0.255713 0.228522 0.229233 0.230735 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 Cl O O C C C C C C C C C C C C C C C C -0.059239 -0.296805 -0.261829 0.172523 -0.003264 0.102498 0.394220 0.523078 -0.001875 -0.100219 -0.105665 -0.228833 -0.116909 0.047787 0.049175 0.009105 -0.007104 -0.108588 -0.008057 0.00000 9.20296341e-01 1.26570069e-01 2.74163401e-01 2.30029421e+02 1.34525379e+01 1.92308482e+02 -1.05553179e+01 9.03180167e+00 1.19935644e+02 -2.8369 -0.0015 0.0012 0.0015 2.7958 15.2350 21.3787 32.3291 49.8460 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8315 32.0021 49.7976 73.3421 87.3731 126.2368 145.0220 190.8887 202.5726 222.4129 252.5019 266.3479 292.8383 300.1191 337.6283 367.5937 405.2288 410.1717 443.0981 470.1440 501.2923 529.9509 572.3399 587.7779 615.6142 623.0646 637.2374 669.5732 705.1669 727.5301 731.8147 766.4838 800.7580 809.0872 834.8073 838.4238 853.7723 855.2499 899.1078 921.7422 962.5722 968.1505 977.4812 979.1970 981.8504 991.1778 997.9587 1002.5021 1026.7933 1057.1106 1069.3467 1078.0891 1083.8563 1097.1868 1113.7519 1156.4625 1173.2316 1177.2570 1187.9057 1192.2629 1219.3922 1246.0751 1279.7331 1286.5823 1290.7774 1321.8165 1353.1816 1369.1235 1385.9498 1388.7510 1390.5467 1443.5585 1455.6688 1456.5201 1465.3094 1473.7740 1485.6751 1585.3183 1595.3840 1597.8099 1615.3962 2989.3524 3000.5830 3003.9912 3107.1786 3114.5458 3117.1832 3117.8279 3127.4002 3139.2096 3148.5621 3150.1880 3151.4107 3165.0131 3169.8387 3173.3568 7.4094 3.8690 4.0781 5.3764 4.3476 4.3721 6.2493 3.8499 1.1696 2.5550 7.2598 4.3850 5.0392 5.0128 3.8237 5.0023 2.8265 2.9437 5.9816 4.9434 3.7697 3.1799 3.1553 3.8604 6.3350 7.0450 5.5303 6.7673 1.7636 3.7013 6.6423 1.9210 3.1162 4.1146 1.5294 1.2677 1.9809 1.5547 3.3498 1.4976 1.3643 6.8300 1.3973 1.4151 2.6694 5.1503 1.3927 4.0261 2.1440 2.1352 3.3567 1.7875 1.6522 1.7579 1.4982 3.1404 1.0558 1.1150 1.1178 1.4689 1.9265 3.9049 1.3334 1.2662 1.3673 1.2629 1.5135 6.1126 1.2449 3.6258 5.3085 2.1236 1.0982 1.0528 1.0939 2.2280 2.3465 7.9923 6.0210 6.3158 6.0945 1.0733 1.0774 1.0357 1.0998 1.1004 1.1011 1.0875 1.0864 1.0913 1.0886 1.0945 1.0900 1.1015 1.0962 1.0973 0.0019 0.0023 0.0060 0.0170 0.0196 0.0411 0.0774 0.0827 0.0283 0.0745 0.2727 0.1833 0.2546 0.2660 0.2568 0.3983 0.2735 0.2918 0.6919 0.6438 0.5581 0.5262 0.6090 0.7858 1.4145 1.6114 1.3231 1.7876 0.5167 1.1543 2.0959 0.6649 1.1773 1.5870 0.6280 0.5251 0.8508 0.6700 1.5955 0.7497 0.7448 3.7718 0.7866 0.7994 1.5162 2.9812 0.8172 2.3840 1.3318 1.4058 2.2615 1.2241 1.1436 1.2468 1.0950 2.4746 0.8563 0.9105 0.9293 1.2302 1.6877 3.5723 1.2866 1.2349 1.3422 1.3000 1.6329 6.7509 1.4088 4.1201 6.0477 2.6073 1.3710 1.3159 1.3838 2.8512 3.0515 11.8346 9.0292 9.5001 9.3701 5.6512 5.7152 5.5064 6.2561 6.2893 6.3040 6.2287 6.2607 6.3360 6.3581 6.3996 6.3781 6.5011 6.4896 6.5105 0.2749 0.2275 0.0832 0.1387 0.4998 3.9732 0.0878 1.3925 0.1048 3.2659 1.4165 0.8094 0.2077 1.3337 3.3352 1.1002 0.7158 0.0052 28.2809 7.5041 11.5914 21.5178 0.7406 24.1675 1.2732 0.2503 9.9295 7.6021 47.2447 6.1699 6.5192 58.9766 29.9063 17.9910 57.3771 2.3673 11.6876 13.2177 82.9403 0.9151 0.0155 115.3085 5.4245 3.8505 43.0596 3.7840 3.2695 31.5170 3.7988 5.3223 16.1322 43.1647 29.1604 8.5440 9.0287 121.8898 0.1146 4.3957 1.4239 16.7455 3.7861 87.2497 1.9423 0.7283 2.8325 1.2910 1.7542 1.5867 26.6645 7.3433 0.5958 12.2429 1.7458 13.8266 5.1403 55.1364 11.7534 2.4068 0.1491 22.7962 1.6864 22.9894 47.6378 14.7808 13.0205 17.1891 22.0673 11.1955 0.3953 14.4790 0.7163 29.8185 2.6153 21.6030 5.6172 1.0050 17 8 8 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 0.20 -0.12 0.01 0.04 0.14 -0.02 0.00 0.10 -0.01 0.01 0.09 -0.01 -0.01 0.04 0.02 -0.02 0.08 0.01 0.05 0.05 -0.02 -0.10 0.00 0.02 -0.02 0.08 -0.01 0.06 0.07 -0.04 0.07 -0.02 0.01 -0.10 -0.09 -0.05 -0.17 0.05 0.09 0.11 0.02 -0.04 0.11 -0.07 0.02 -0.19 -0.14 -0.06 -0.25 0.00 0.08 0.13 -0.05 -0.01 -0.26 -0.09 0.01 0.05 -0.01 0.04 -0.04 0.10 0.02 -0.02 0.08 0.00 -0.05 0.11 0.00 0.00 0.08 -0.01 -0.04 0.05 -0.01 0.05 0.13 -0.06 0.05 -0.03 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