Gaussian 09 GINC-KIMIK2080 CBGUSER 000289843 EM64L-G09RevD.01 13-Apr-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 379.1095999999997 0 1 AuxInfo=1/0/N:19,20,17,18,25,26,15,16,13,14,23,24,11,12,9,10,21,22,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:40ClClOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3s5s7;s4s6s8;s3;s4;s23;s24s25;s13;s14;s15;s16;s17;s18;s7;s8;s19;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4487.inp" -scrdir="/scratch/" chk=000289843.chk nprocshared=4 mem=3GB #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 000289843 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 35 35 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 23 23 23 24 24 24 25 11 12 21 23 22 24 21 22 9 21 33 10 22 34 11 13 12 14 15 16 17 27 18 28 19 29 20 30 19 31 20 32 35 36 25 37 38 26 39 40 26 1.7232 1.7232 1.392 1.4636 1.392 1.4636 1.2101 1.2101 1.4263 1.3983 1.0289 1.4263 1.3983 1.0289 1.4124 1.4082 1.4124 1.4082 1.3959 1.3959 1.3943 1.0971 1.3943 1.0971 1.3963 1.0915 1.3963 1.0915 1.3997 1.0913 1.3997 1.0913 1.0886 1.0886 1.4401 1.1136 1.1138 1.4401 1.1135 1.1138 1.2068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 9 9 21 10 10 22 7 7 11 8 8 12 1 1 9 2 2 10 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 3 5 4 4 6 3 3 3 25 25 37 4 4 4 26 26 39 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 21 33 33 22 34 34 11 13 13 12 14 14 9 15 15 10 16 16 17 27 27 18 28 28 19 29 29 20 30 30 19 31 31 20 32 32 17 35 35 18 36 36 5 7 7 6 8 8 25 37 38 37 38 38 26 39 40 39 40 40 116.0613 116.0623 124.1552 118.6305 117.1998 124.1553 118.6306 117.2002 119.3043 122.0805 118.6148 119.3044 122.0805 118.6147 120.6824 118.199 121.1187 120.6821 118.199 121.1189 120.0033 120.1506 119.8461 120.0033 120.1506 119.846 119.6154 119.8603 120.5243 119.6153 119.8604 120.5243 120.8353 119.3279 119.8368 120.8353 119.328 119.8367 119.8125 119.9801 120.2074 119.8125 119.9802 120.2074 123.5775 106.4173 129.9948 123.5771 106.4169 129.9955 109.9579 100.8685 109.3595 112.7419 112.3003 110.9964 109.9572 100.8699 109.3605 112.7431 112.2997 110.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 23 24 23 24 25 26 25 26 26 25 26 25 31 32 31 32 -1 -1 -2 -2 179.613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6161 180.1906 180.1913 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 23 23 21 21 21 24 24 22 22 22 21 21 33 33 9 9 33 33 22 22 34 34 10 10 34 34 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 1 1 9 9 2 2 10 10 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 37 37 37 38 38 38 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 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 23 23 23 23 23 23 23 23 23 21 21 23 23 23 22 22 24 24 24 9 9 9 9 21 21 21 21 10 10 10 10 22 22 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 5 7 25 37 38 6 8 26 39 40 11 13 11 13 3 5 3 5 12 14 12 14 4 6 4 6 1 15 1 15 17 27 17 27 2 16 2 16 18 28 18 28 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 4 39 40 4 39 40 4 39 40 8.0719 -173.0016 85.4683 -155.2886 -38.2764 8.0631 -173.0133 85.4703 -155.2848 -38.2738 178.2019 -2.0172 -0.3741 179.4068 -176.6426 2.19 1.9522 -179.2152 178.2094 -2.007 -0.3915 179.3921 -176.6646 2.1649 1.9547 -179.2158 -0.2687 179.732 179.9428 -0.0565 -179.7645 0.2192 0.0179 -179.9985 -0.266 179.7347 179.9429 -0.0564 -179.7669 0.2179 0.0181 -179.997 -179.9424 0.0331 0.0569 -179.9676 -179.9428 0.0325 0.0565 -179.9681 0.0198 -179.9892 -179.9638 0.0271 0.0195 -179.9895 -179.9654 0.0257 -0.0182 179.9756 -179.9936 0.0002 -0.0179 179.9758 -179.9931 0.0007 -0.02 179.9863 179.9892 -0.0046 -0.0199 179.9864 179.9891 -0.0046 76.228 -35.593 -161.8483 -35.5913 -147.4124 86.3323 -161.8508 86.3282 -39.9272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94114 LenC2= 12513 LenP2D= 37817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.45D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00309 0.00801 0.01220 0.01343 0.01479 0.01528 0.01657 0.01714 0.01763 0.01769 0.01771 0.01797 0.01974 0.01974 0.02032 0.02033 0.02070 0.02071 0.02104 0.02104 0.02113 0.02113 0.02126 0.02126 0.02137 0.02137 0.02140 0.02140 0.02491 0.03000 0.03939 0.04108 0.05841 0.05941 0.06743 0.06844 0.08023 0.09326 0.11812 0.12606 0.13797 0.14157 0.14318 0.15884 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16008 0.16013 0.17010 0.21677 0.22000 0.22048 0.22209 0.22491 0.22656 0.22932 0.23015 0.24476 0.24550 0.24927 0.24999 0.25000 0.25002 0.25008 0.25259 0.27371 0.29261 0.32084 0.32214 0.32267 0.32315 0.32585 0.33334 0.33844 0.34385 0.34627 0.34637 0.34668 0.34681 0.34978 0.35024 0.36459 0.36748 0.38641 0.39406 0.39573 0.40612 0.41016 0.41502 0.41541 0.41623 0.42906 0.43095 0.43486 0.44088 0.45090 0.45241 0.45747 0.45990 0.46092 0.46440 0.46800 0.47700 0.48908 0.49523 0.56184 0.91002 0.99925 1.02968 RFO step: Lambda=-3.64533047D-08. 1 2 3 0.00233947 0.00000135 0.00000000 0.00000047 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.47228 3.47188 2.67364 2.82098 2.67377 2.82089 2.37118 2.37114 2.67192 2.61372 1.93751 2.67194 2.61371 1.93752 2.68657 2.68760 2.68650 2.68756 2.65113 2.65121 2.66415 2.06365 2.66419 2.06368 2.67201 2.06681 2.67208 2.06685 2.67070 2.06927 2.67070 2.06926 2.06798 2.06796 2.76786 2.08278 2.08980 2.76790 2.08273 2.08973 2.33058 2.00607 2.00557 2.22203 2.03926 2.02189 2.22176 2.03974 2.02168 2.07534 2.15470 2.05315 2.07551 2.15450 2.05318 2.07537 2.06905 2.13876 2.07511 2.06922 2.13886 2.09774 2.06912 2.11632 2.09760 2.06917 2.11642 2.07808 2.09140 2.11370 2.07802 2.09148 2.11369 2.11335 2.07630 2.09353 2.11356 2.07607 2.09356 2.08528 2.08896 2.10894 2.08516 2.08919 2.10884 2.17090 1.87223 2.23997 2.17088 1.87222 2.24001 1.95804 1.81756 1.89454 1.94026 1.92892 1.92120 1.95836 1.81696 1.89456 1.94042 1.92882 1.92139 3.17093 3.17062 3.15518 3.15467 0.09790 -3.05604 1.61622 -2.56689 -0.52044 0.09934 -3.05466 1.60469 -2.57843 -0.53206 3.13492 -0.00819 -0.00328 3.13680 -3.10778 0.02082 0.03044 -3.12414 3.13011 -0.01319 -0.00628 3.13360 -3.10727 0.02127 0.02917 -3.12548 -0.00049 3.14074 -3.14065 0.00057 -3.14076 -0.00073 -0.00066 3.13936 -0.00099 3.14053 -3.14098 0.00055 -3.14072 -0.00013 -0.00081 3.13978 3.14116 -0.00050 -0.00007 3.14146 3.14151 -0.00029 -0.00001 3.14137 0.00027 3.14133 -3.13972 0.00135 0.00056 -3.14130 -3.14000 0.00132 -0.00035 3.14145 3.14131 -0.00008 -0.00026 3.14153 3.14155 0.00015 0.00025 -3.14155 -3.14081 0.00058 -0.00001 3.14138 -3.14133 0.00006 1.29823 -0.73453 -2.86362 -0.73495 -2.76771 1.38639 -2.86358 1.38684 -0.74224 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -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 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00006 -0.00002 0.00008 -0.00007 -0.00008 0.00005 0.00000 0.00010 0.00000 -0.00007 -0.00004 0.00005 -0.00009 0.00015 -0.00001 0.00012 -0.00030 0.00012 0.00025 0.00034 0.00046 -0.00060 -0.00069 -0.00071 0.00027 0.00026 0.00063 0.00046 0.00046 -0.00047 -0.00054 -0.00014 -0.00022 0.00031 0.00044 -0.00001 0.00012 -0.00032 -0.00032 -0.00002 -0.00002 0.00035 0.00034 0.00006 0.00005 -0.00003 -0.00005 0.00004 0.00002 0.00005 0.00009 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00174 0.00173 0.00167 0.00185 0.00184 0.00179 0.00192 0.00191 0.00186 3.47217 3.47179 2.67374 2.82095 2.67385 2.82088 2.37116 2.37113 2.67193 2.61363 1.93751 2.67201 2.61364 1.93752 2.68654 2.68758 2.68644 2.68756 2.65110 2.65119 2.66413 2.06367 2.66417 2.06368 2.67201 2.06680 2.67208 2.06685 2.67068 2.06926 2.67068 2.06925 2.06798 2.06796 2.76781 2.08279 2.08980 2.76785 2.08274 2.08974 2.33055 2.00616 2.00568 2.22193 2.03927 2.02198 2.22180 2.03969 2.02169 2.07542 2.15459 2.05317 2.07548 2.15453 2.05317 2.07538 2.06904 2.13877 2.07507 2.06923 2.13889 2.09772 2.06911 2.11636 2.09759 2.06916 2.11644 2.07805 2.09146 2.11368 2.07798 2.09152 2.11368 2.11335 2.07631 2.09353 2.11356 2.07607 2.09355 2.08531 2.08894 2.10893 2.08517 2.08917 2.10884 2.17090 1.87222 2.23999 2.17081 1.87220 2.24009 1.95796 1.81748 1.89459 1.94026 1.92902 1.92120 1.95829 1.81693 1.89461 1.94033 1.92897 1.92138 3.17105 3.17033 3.15530 3.15492 0.09824 -3.05558 1.61562 -2.56758 -0.52115 0.09961 -3.05439 1.60532 -2.57797 -0.53160 3.13445 -0.00873 -0.00342 3.13658 -3.10746 0.02126 0.03044 -3.12402 3.12979 -0.01351 -0.00630 3.13358 -3.10692 0.02161 0.02923 -3.12543 -0.00051 3.14069 -3.14061 0.00059 -3.14071 -0.00064 -0.00068 3.13939 -0.00099 3.14056 -3.14098 0.00057 -3.14075 -0.00016 -0.00084 3.13975 3.14113 -0.00052 -0.00007 3.14146 3.14153 -0.00028 -0.00002 3.14135 0.00029 3.14134 -3.13975 0.00131 0.00058 -3.14129 -3.13998 0.00133 -0.00035 3.14146 3.14130 -0.00008 -0.00027 3.14154 3.14155 0.00017 0.00025 -3.14156 -3.14080 0.00058 -0.00001 3.14137 -3.14132 0.00006 1.29997 -0.73280 -2.86194 -0.73310 -2.76587 1.38818 -2.86166 1.38876 -0.74038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.007337 0.002339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.626692e-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 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 23 23 23 24 24 24 25 11 12 21 23 22 24 21 22 9 21 33 10 22 34 11 13 12 14 15 16 17 27 18 28 19 29 20 30 19 31 20 32 35 36 25 37 38 26 39 40 26 1.8374 1.8372 1.4148 1.4928 1.4149 1.4928 1.2548 1.2548 1.4139 1.3831 1.0253 1.4139 1.3831 1.0253 1.4217 1.4222 1.4216 1.4222 1.4029 1.403 1.4098 1.092 1.4098 1.092 1.414 1.0937 1.414 1.0937 1.4133 1.095 1.4133 1.095 1.0943 1.0943 1.4647 1.1022 1.1059 1.4647 1.1021 1.1058 1.2333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 22 9 9 21 10 10 22 7 7 11 8 8 12 1 1 9 2 2 10 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 3 5 4 4 6 3 3 3 25 25 37 4 4 4 26 26 39 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 21 33 33 22 34 34 11 13 13 12 14 14 9 15 15 10 16 16 17 27 27 18 28 28 19 29 29 20 30 30 19 31 31 20 32 32 17 35 35 18 36 36 5 7 7 6 8 8 25 37 38 37 38 38 26 39 40 39 40 40 114.9395 114.9107 127.313 116.841 115.8457 127.2972 116.8683 115.8338 118.9081 123.4551 117.6367 118.9177 123.4439 117.6383 118.9099 118.5481 122.542 118.8952 118.5573 122.5475 120.1918 118.5519 121.2562 120.1837 118.5545 121.2618 119.0652 119.8286 121.1062 119.0617 119.8328 121.1055 121.0863 118.9632 119.9505 121.0982 118.9498 119.952 119.4779 119.6889 120.8332 119.4707 119.7019 120.8274 124.3836 107.271 128.341 124.382 107.2705 128.3431 112.1874 104.1387 108.5491 111.1688 110.5192 110.0765 112.2058 104.1043 108.5501 111.1778 110.5131 110.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 23 24 23 25 26 25 26 25 26 31 32 31 -1 -1 -2 181.6806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.6633 180.7782 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 23 23 21 21 21 24 24 22 22 22 21 21 33 33 9 9 33 33 22 22 34 34 10 10 34 34 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 1 1 9 9 2 2 10 10 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 37 37 37 38 38 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 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 23 23 23 23 23 23 23 23 21 21 23 23 23 22 22 24 24 24 9 9 9 9 21 21 21 21 10 10 10 10 22 22 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 5 7 25 37 38 6 8 26 39 40 11 13 11 13 3 5 3 5 12 14 12 14 4 6 4 6 1 15 1 15 17 27 17 27 2 16 2 16 18 28 18 28 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 4 39 40 4 39 40 4 39 5.6094 -175.098 92.6026 -147.0719 -29.8188 5.6918 -175.019 91.9419 -147.7333 -30.4846 179.6175 -0.4693 -0.1877 179.7254 -178.0626 1.1931 1.7443 -179.0 179.3421 -0.7557 -0.36 179.5421 -178.0334 1.2187 1.6714 -179.0765 -0.0279 179.951 -179.9461 0.0328 -179.9523 -0.0419 -0.038 179.8724 -0.0569 179.9392 -179.9648 0.0314 -179.9497 -0.0072 -0.0464 179.8961 179.9751 -0.0284 -0.0039 179.9926 179.9954 -0.0168 -0.0008 179.987 0.0155 179.9852 -179.8924 0.0772 0.0321 -179.9833 -179.9088 0.0758 -0.0199 179.9918 179.9836 -0.0047 -0.0151 179.9965 179.9973 0.0088 0.0143 -179.9976 -179.9551 0.033 -0.0005 179.9878 -179.9849 0.0034 74.3833 -42.0853 -164.0731 -42.1095 -158.5781 79.4341 -164.0711 79.4603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 379.1095999999997 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0 379.1095999999997 AuxInfo=1/0/N:19,20,17,18,25,26,15,16,13,14,23,24,11,12,9,10,21,22,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:40ClClOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3s5s7;s4s6s8;s3;s4;s23;s24s25;s13;s14;s15;s16;s17;s18;s7;s8;s19;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.887602 0.000000 4.741843 8.867432 0.000000 8.862930 4.741843 5.584888 0.000000 5.374907 10.638280 2.362485 6.679828 0.000000 10.620292 5.374516 6.662121 2.362508 7.734723 0.000000 3.016319 10.241701 2.253162 7.102333 2.375015 8.569296 0.000000 10.228624 3.016009 7.092808 2.253206 8.577197 2.375011 8.786272 0.000000 2.814792 11.386861 3.633684 8.222523 3.021925 9.795088 1.413918 10.005902 0.000000 11.368966 2.814371 8.207767 3.633671 9.797457 3.021656 10.000402 1.413929 11.263638 0.000000 1.837450 11.776032 4.655986 9.057667 4.425565 10.774407 2.442072 10.724367 1.421669 11.962317 0.000000 11.762939 1.837241 9.048730 4.656163 10.781116 4.425328 10.724077 2.442176 11.967212 1.421637 12.530157 0.000000 4.128772 12.338653 4.402431 8.791689 2.950236 10.277327 2.497801 10.733878 1.422216 12.029496 2.433030 12.835341 0.000000 12.312415 4.128402 8.767065 4.402092 10.270393 2.949488 10.718728 2.497660 12.020021 1.422193 12.821377 2.433003 12.711843 0.000000 2.794320 12.994335 5.994059 10.263812 5.435822 12.037781 3.746580 11.993575 2.476904 13.258679 1.402916 13.813477 2.837091 14.140505 0.000000 12.977543 2.794298 10.251129 5.994232 12.040481 5.435503 11.989173 3.746731 13.259388 2.476977 13.809454 1.402958 14.150164 2.837218 15.108858 0.000000 4.628383 13.509048 5.793512 10.028401 4.306445 11.593987 3.771404 12.002790 2.454981 13.320891 2.790965 14.093397 1.409810 14.042679 2.441994 15.424006 0.000000 13.480311 4.628008 10.001865 5.793199 11.584361 4.305670 11.985059 3.771265 13.308599 2.454878 14.076695 2.790796 14.039606 1.409830 15.411501 2.441939 15.379758 0.000000 4.114710 13.822741 6.476884 10.711957 5.386891 12.418484 4.267535 12.593036 2.854814 13.900280 2.427926 14.557457 2.458134 14.717479 1.413964 15.881309 1.413274 16.030999 0.000000 13.798436 4.114645 10.691076 6.476894 12.413626 5.386365 12.580449 4.267638 13.892900 2.854899 14.545502 2.427954 14.719154 2.458293 15.873442 1.414005 16.035640 1.413273 16.585673 0.000000 4.364955 9.935226 1.414831 6.379097 1.254775 7.599376 1.383122 8.130400 2.506604 9.332245 3.760053 10.199501 3.037616 9.913101 4.975388 11.452637 4.443908 11.197734 5.252863 11.916533 0.000000 9.922172 4.364705 6.368399 1.414899 7.606639 1.254751 8.129472 1.383118 9.336832 2.506439 10.199050 3.760011 9.927357 3.037097 11.456210 4.975324 11.214459 4.443409 11.928094 5.252644 7.318613 0.000000 6.230862 8.578473 1.492798 4.941904 2.773630 5.579443 3.628466 6.415547 4.927518 7.467085 6.067936 8.471616 5.442753 7.830612 7.363109 9.629683 6.851968 9.067458 7.704065 9.901435 2.451803 5.519945 0.000000 8.574211 6.230978 4.941875 1.492753 5.597912 2.773066 6.424578 3.628173 7.481165 4.927045 8.479839 6.067830 7.854742 5.441639 9.641421 7.362901 9.093119 6.850877 9.921182 7.703458 5.530653 2.451429 4.162087 0.000000 6.842069 7.570851 2.454617 3.555641 3.465749 4.360613 4.354730 5.230536 5.594533 6.384328 6.706289 7.450792 6.065981 6.804840 7.975862 8.674493 7.441069 8.122419 8.299924 8.975323 3.259757 4.235560 1.464688 2.697673 0.000000 7.567549 6.844378 3.555531 2.454863 4.375742 3.455251 5.237574 4.350238 6.394861 5.588016 7.456645 6.702954 6.822816 6.054710 8.682729 7.971142 8.140959 7.429765 8.989302 8.291650 4.244449 3.253504 2.697641 1.464710 1.233290 0.000000 4.982421 12.241446 4.147445 8.402736 2.219201 9.725615 2.732537 10.404324 2.167922 11.694647 3.420739 12.597891 1.092038 12.281553 3.929079 13.906496 2.185811 13.621190 3.452435 14.387967 2.733857 9.489535 4.933114 7.335383 5.535263 6.293273 0.000000 12.211969 4.982021 8.373354 4.146920 9.714446 2.218260 10.384918 2.732353 11.681100 2.167939 12.580146 3.420734 12.277506 1.092050 13.893126 3.929217 13.620346 2.185897 14.382473 3.452600 9.470834 2.733203 7.305884 4.931614 6.270940 5.520985 11.768362 0.000000 2.902312 13.382019 6.813439 10.961789 6.465053 12.806410 4.607713 12.600991 3.458897 13.842628 2.165824 14.305950 3.930640 14.784004 1.093708 15.583026 3.442032 16.026663 2.189378 16.410384 5.909084 12.157228 8.233471 10.443406 8.833704 9.517175 5.022555 14.600527 0.000000 13.368904 2.902519 10.953091 6.813729 12.812176 6.464815 12.600292 4.607920 13.846863 3.458997 14.305525 2.165927 14.796906 3.930790 15.586525 1.093732 16.042382 3.442016 16.421611 2.189428 12.157174 5.909112 10.435520 8.233491 9.511823 8.830834 14.616937 5.022718 15.996759 0.000000 5.723385 14.276440 6.512685 10.581789 4.725573 12.071314 4.656488 12.632672 3.440212 13.965137 3.885956 14.800620 2.163730 14.633947 3.435711 16.140290 1.095009 15.989519 2.177525 16.706070 5.113604 11.764884 7.422176 9.542137 7.975224 8.637781 2.506807 14.152279 4.352318 16.796802 0.000000 14.242940 5.723005 10.549859 6.512133 12.056102 4.724510 12.609380 4.656221 13.947217 3.440037 14.778551 3.885781 14.625056 2.163598 16.122363 3.435690 15.983759 1.095004 16.695814 2.177537 11.742581 5.112883 9.511017 7.420677 8.615439 7.961588 14.147217 2.506699 16.775834 4.352356 16.555370 0.000000 2.462988 9.696940 2.290800 6.983994 3.231117 8.503526 1.025284 8.481228 2.087933 9.644773 2.585205 10.261725 3.390609 10.428036 3.986230 11.497830 4.542801 11.647376 4.790541 12.148933 2.049553 7.969384 3.778684 6.512619 4.479681 5.340037 3.743484 10.187184 4.662147 12.048116 5.507439 12.316895 0.000000 9.689650 2.463259 6.981551 2.290591 8.517504 3.231017 8.488072 1.025293 9.656894 2.088246 10.268357 2.585862 10.449625 3.390716 11.508409 3.986922 11.671341 4.543001 12.167705 4.791117 7.976994 2.049426 6.510565 3.778347 5.338466 4.478781 10.212882 3.743386 12.054749 4.662939 12.346177 5.507486 8.121413 0.000000 4.969074 14.795838 7.569215 11.710769 6.401101 13.449537 5.361707 13.613187 3.949140 14.932244 3.419862 15.574699 3.451219 15.766301 2.174767 16.906127 2.186383 17.086084 1.094328 17.631290 6.331470 12.951061 8.782104 10.910525 9.360983 10.021909 4.361066 15.432902 2.521051 17.431349 2.520863 17.758458 5.864468 13.167289 0.000000 14.769695 4.969221 11.688242 7.569189 13.442582 6.400431 13.598576 5.361803 14.922693 3.949214 15.560654 3.419979 15.765637 3.451288 16.896092 2.174935 17.088385 2.186312 17.629025 1.094317 12.937525 6.331182 10.889286 8.781401 10.007049 9.352246 15.435982 4.361112 17.417995 2.521303 17.766341 2.520784 13.146658 5.865097 18.678010 0.000000 6.609316 8.415954 2.060825 5.220880 3.715791 5.567117 4.283299 6.340971 5.638827 7.236364 6.671148 8.200295 6.273603 7.517774 8.009006 9.262416 7.677713 8.659647 8.453900 9.472395 3.263870 5.561780 1.102160 4.668910 2.127435 3.251708 5.828827 7.029503 8.817810 10.058440 8.292906 9.065274 4.241232 6.501481 9.539502 10.410522 0.000000 6.705355 9.555755 2.121727 5.655339 2.353695 6.102940 3.864713 7.230926 4.994129 8.273280 6.266975 9.359380 5.238898 8.520829 7.465896 10.501323 6.619584 9.757755 7.618893 10.684251 2.523979 6.210277 1.105873 4.657911 2.122213 3.253846 4.555673 7.889922 8.412812 11.351558 7.054401 10.115696 4.257908 7.399397 8.664362 11.662258 1.809562 0.000000 8.411022 6.607877 5.221211 2.060302 5.589426 3.719361 6.351993 4.284415 7.253735 5.640616 8.210568 6.672017 7.547576 6.276616 9.277056 8.010374 8.691487 7.680771 9.496954 8.456310 5.574693 3.265867 4.669312 1.102133 3.251955 2.127546 7.065784 5.832609 10.068353 8.818670 9.103857 8.296420 6.503997 4.240496 10.436915 9.542001 5.344256 5.106952 0.000000 9.551756 6.704997 5.655198 2.121673 6.119828 2.358257 7.238869 3.866420 8.285998 4.996258 9.366777 6.268314 8.543178 5.241942 10.512102 7.467547 9.781812 6.622509 10.702690 7.621269 6.219737 2.526511 4.657771 1.105836 3.253839 2.122127 7.917478 4.559523 11.358779 8.414086 10.145272 7.057578 7.401108 4.258204 11.682286 8.666690 5.106310 4.976231 1.809631 0.000000 0.3483400 0.0440977 0.0410458 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= 264 264 265 265 265 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94114 LenC2= 12135 LenP2D= 36678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.11D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 262 262 262 263 263 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2022.67889858581 -2022.49980462729 0.179093958524 -2023.04595241376 -0.546147786470 -2023.07336599185 -0.027413578091 -2023.20299520069 -0.129629208844 -2023.21687330959 -0.013878108904 -2023.21822288148 -0.001349571887 -2023.21827909364 -0.000056212157 -2023.21828825594 -0.000009162304 -2023.21835208744 -0.000063831502 -2023.21835531497 -0.000003227521 -2023.21835368937 0.000001625594 -2023.21835590781 -0.000002218439 -2023.21835594032 -0.000000032514 -2023.21835594201 -0.000000001685 -2023.21835594218 -0.000000000173 -2023.21835594217 0.000000000015 -2023.21835594 17 2.016670505212e+03 -9.280482816537e+03 2.981212376427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 402653184 MDV= 402463019 LenX= 402463019 LenY= 402370162 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. 1.74600598e-03 -2.62699628e-01 1.81504008e-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 17 17 8 8 8 8 7 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 -0.023495890 -0.036688042 0.023702517 0.023987308 -0.039228984 -0.018525046 0.001171366 -0.016625442 0.009634607 -0.000958919 -0.017829259 -0.007288287 0.017104570 0.055956563 -0.027209010 -0.017860361 0.058913967 0.019362954 0.006660180 0.006276130 -0.004923817 -0.006763177 0.006773502 0.004042558 -0.015475928 0.000717694 0.007405976 0.015442013 -0.000108888 -0.007480984 0.015355787 0.025861731 -0.016261697 -0.015764231 0.027614626 0.012623981 -0.004151630 0.013992562 -0.002304672 0.004000266 0.014244037 0.000387535 0.004199898 -0.006397430 -0.000118706 -0.004150990 -0.006378040 0.001002322 0.006027610 0.006008356 -0.004874221 -0.006054551 0.006529585 0.004007226 0.010356370 0.000273154 -0.005446816 -0.010402681 0.000871971 0.005413241 -0.006876236 -0.059925335 0.023126190 0.007719646 -0.062409902 -0.014763550 0.001864059 0.002830566 0.020079026 -0.001904468 0.000063178 -0.020274614 0.017515140 0.007837122 0.027432208 -0.017594245 0.003802300 -0.028234180 0.000512010 -0.004987069 0.001211270 -0.000454638 -0.005103130 -0.000518923 0.000170770 -0.002017498 0.000567415 -0.000132289 -0.002073784 -0.000313327 0.000877292 0.002119651 -0.001136466 -0.000897926 0.002240373 0.000818361 0.001650161 0.004626370 -0.002191645 -0.001645272 0.004880589 0.001533834 0.003735373 -0.001205866 -0.001564200 -0.003710164 -0.001026780 0.001720330 -0.001195998 0.007823989 -0.006258349 -0.004330982 -0.003488119 -0.000204598 0.001087854 0.008611532 0.005139834 0.004382904 -0.003375978 0.000681720 0.062409902 0.015813014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2023.24349581987 -2023.24350482637 -0.000009006499 -2023.24350419983 0.000000626543 -2023.24350493700 -0.000000737170 -2023.24350494875 -0.000000011753 -2023.24350495333 -0.000000004578 -2023.24350495376 -0.000000000430 -2023.24350495376 -0.000000000002 -2023.24350495375 0.000000000014 -2023.24350495 9 2.015363868516e+03 -9.178923352712e+03 2.931183552424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 402653184 MDV= 402463019 LenX= 402463019 LenY= 402370162 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721355 -100.721345 -18.815997 -18.815995 -18.767110 -18.767087 -14.060388 -14.060382 -10.064854 -10.064819 -9.990341 -9.990288 -9.980505 -9.980475 -9.978470 -9.978447 -9.930810 -9.929615 -9.929606 -9.929202 -9.921192 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0.909462 0.912235 0.918089 0.922217 0.958842 0.964850 0.980214 0.981757 1.003782 1.004319 1.021964 1.022080 1.078384 1.081170 1.109551 1.113876 1.126414 1.127012 1.146157 1.157672 1.180996 1.187824 1.215645 1.230295 1.230871 1.259560 1.273126 1.348124 1.360579 1.419585 1.420236 1.467706 1.468218 1.652144 1.667343 1.703696 1.724648 5.860710 5.860784 5.895977 5.896122 5.912707 5.912780 8.824763 8.828315 22.242580 22.258003 22.336246 22.372235 22.375541 22.522313 22.522368 22.529895 22.560673 22.560837 22.594587 22.629417 22.629492 22.652773 22.652875 22.756909 22.756965 22.833310 31.479069 31.479923 41.495561 41.499074 41.521481 41.522123 217.728748 217.732653 137.016874 137.016873 29.116111 29.116110 29.117341 29.117337 22.044263 22.044264 15.958871 15.958875 15.958976 15.959066 15.956581 15.956578 15.955499 15.955497 15.946133 15.955019 15.955023 15.959040 15.955948 15.955954 15.955948 15.955942 15.954513 15.954510 21.398255 21.398247 20.479691 20.479678 20.496777 20.496777 20.498029 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3.505063 2.937684 2.854137 3.300715 3.187448 2.992862 3.120083 3.247985 3.285448 3.491923 3.501194 5.016478 5.003468 5.250164 5.158866 16.517403 16.517371 16.580345 16.580683 16.514678 16.514641 34.872731 34.874271 57.406587 57.408264 57.383720 57.395947 57.395624 57.407501 57.407696 57.394013 57.406376 57.406397 57.370070 57.393248 57.393265 57.397215 57.397135 57.382050 57.382082 57.447374 80.072644 80.072771 105.848724 105.848109 105.843546 105.843390 561.961428 561.965707 2.015363868516D+03 PT5189.600S 2018-04-13T02:34:35.000+02:00 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 Cl Cl O O O O N 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 -0.009565 -0.009543 -0.277839 -0.277815 -0.230802 -0.230770 -0.478415 -0.478335 0.602350 0.602363 -0.412012 -0.412026 -0.323005 -0.323021 -0.209949 -0.209942 -0.236162 -0.236186 -0.239994 -0.239954 0.275226 0.275118 -0.401622 -0.401700 0.060539 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0.93160 0.07339 0.13634 0.16050 1.17450 0.81386 0.75031 0.31624 0.86741 0.80478 0.87332 0.09533 0.19383 0.06221 1.17450 0.81386 0.75029 0.31648 0.86670 0.79879 0.88005 0.09530 0.18942 0.06689 0.50522 0.18944 0.50520 0.18938 0.51123 0.23273 0.51122 0.23275 0.51466 0.25168 0.51467 0.25170 0.48002 0.17814 0.48001 0.17815 0.51443 0.24879 0.51443 0.24882 0.50754 0.23757 0.50003 0.23075 0.50754 0.23762 0.50013 0.23085 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 Cl Cl O O O O N 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 -0.065009 -0.064982 -0.292265 -0.292167 -0.265729 -0.265560 -0.447985 -0.447921 0.590568 0.590503 -0.352805 -0.352785 -0.329907 -0.329907 -0.216301 -0.216360 -0.218852 -0.218887 -0.241903 -0.241891 0.273066 0.273160 -0.378538 -0.378770 0.048216 0.047715 0.305338 0.305421 0.256042 0.256028 0.233665 0.233633 0.341843 0.341838 0.236772 0.236745 0.254893 0.269222 0.254835 0.269024 0.00000 3.40699140e-03 -1.95728599e-01 1.64563842e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0087 -0.4975 0.0418 0.4993 -128.3751 -166.3179 -158.7154 -0.6103 -12.6176 0.4313 22.7610 -15.1817 -7.5793 -0.6103 -12.6176 0.4313 3.2134 137.2130 -15.7907 -0.0414 -15.7768 1.9087 -1.9991 69.5897 -0.2412 5.5976 -24072.5612 -2979.9355 -915.3208 -147.4240 -1355.1816 -85.5545 76.1619 195.1392 66.0167 -5133.5750 -4997.9420 -620.8313 0.3762 -11.7350 -15.1136 0 -2023.243505 3.905E-9 1.441E-5 16.9222536,-11.2872407,-5.6350129,-0.4537205,-9.3808638,0.3206444 C01 [X(C18H14Cl2N2O4)] 0.003407 -0.1957286 0.0164564 @ 0.000010501 0.000002111 -0.000010082 -0.000003734 0.000010406 -0.000002383 -0.000018532 0.000009188 0.000002357 0.000007692 0.000014222 0.000010505 -0.000007430 -0.000053299 0.000013994 0.000018406 -0.000037260 -0.000016239 -0.000035188 0.000010945 -0.000005178 0.000039500 -0.000000663 -0.000014097 0.000000209 -0.000012244 0.000010166 -0.000016752 -0.000026957 -0.000001752 0.000006479 0.000014879 -0.000007541 0.000002482 0.000027161 0.000000374 -0.000006655 0.000003019 0.000000247 -0.000010825 0.000006668 0.000006545 -0.000007965 -0.000024163 0.000009663 0.000004805 -0.000024381 -0.000009665 -0.000003896 0.000000232 0.000004442 0.000003934 -0.000007810 -0.000003108 -0.000004867 0.000010688 -0.000000598 0.000002838 0.000006124 -0.000002785 0.000049900 0.000051304 -0.000013386 -0.000026948 0.000033873 0.000018192 -0.000008792 0.000008338 -0.000013848 -0.000004841 0.000022378 0.000023753 -0.000001235 -0.000014545 -0.000001457 0.000016204 -0.000027158 -0.000009206 -0.000003849 0.000006693 0.000004519 -0.000002333 -0.000003497 0.000003474 0.000003396 0.000006264 -0.000006266 -0.000002124 0.000002830 -0.000003806 0.000000281 0.000002274 0.000002559 -0.000001260 -0.000004368 0.000001119 0.000004597 -0.000005400 -0.000004287 -0.000005826 0.000001358 0.000000279 -0.000000112 0.000004062 -0.000000730 -0.000000088 -0.000003519 -0.000002364 0.000005209 -0.000012577 0.000004787 0.000001229 -0.000000885 0.000014995 -0.000000264 -0.000001056 0.000005202 -0.000004145 0.000004766 -0.000008392 379.1095999999997 AuxInfo=1/0/N:19,20,17,18,25,26,15,16,13,14,23,24,11,12,9,10,21,22,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:40ClClOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3s5s7;s4s6s8;s3;s4;s23;s24s25;s13;s14;s15;s16;s17;s18;s7;s8;s19;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000289843 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H14Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.1095999999997 0 1 AuxInfo=1/0/N:19,20,17,18,25,26,15,16,13,14,23,24,11,12,9,10,21,22,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:40ClClOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3s5s7;s4s6s8;s3;s4;s23;s24s25;s13;s14;s15;s16;s17;s18;s7;s8;s19;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22533.inp" -scrdir="/scratch/" chk=000289843-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 000289843 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 35 35 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000063 0.000020 0.040321 0.014242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.763427e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2209.1324029055 304 704 304 101 101 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 40 40 40 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 0 379.1095999999997 AuxInfo=1/0/N:19,20,17,18,25,26,15,16,13,14,23,24,11,12,9,10,21,22,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:40ClClOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3s5s7;s4s6s8;s3;s4;s23;s24s25;s13;s14;s15;s16;s17;s18;s7;s8;s19;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.887602 0.000000 4.741843 8.867432 0.000000 8.862931 4.741843 5.584889 0.000000 5.374907 10.638280 2.362485 6.679828 0.000000 10.620292 5.374516 6.662121 2.362508 7.734723 0.000000 3.016319 10.241701 2.253162 7.102333 2.375015 8.569297 0.000000 10.228624 3.016010 7.092808 2.253205 8.577197 2.375011 8.786272 0.000000 2.814792 11.386861 3.633684 8.222523 3.021924 9.795088 1.413917 10.005902 0.000000 11.368966 2.814371 8.207767 3.633671 9.797457 3.021656 10.000401 1.413929 11.263637 0.000000 1.837450 11.776033 4.655987 9.057668 4.425565 10.774408 2.442073 10.724368 1.421670 11.962317 0.000000 11.762938 1.837241 9.048730 4.656164 10.781116 4.425328 10.724077 2.442176 11.967212 1.421638 12.530157 0.000000 4.128772 12.338653 4.402430 8.791690 2.950236 10.277328 2.497801 10.733878 1.422216 12.029496 2.433030 12.835341 0.000000 12.312415 4.128401 8.767066 4.402092 10.270393 2.949488 10.718728 2.497660 12.020021 1.422193 12.821377 2.433003 12.711844 0.000000 2.794321 12.994336 5.994059 10.263813 5.435822 12.037782 3.746581 11.993576 2.476905 13.258679 1.402916 13.813478 2.837092 14.140506 0.000000 12.977543 2.794298 10.251130 5.994232 12.040481 5.435502 11.989173 3.746731 13.259387 2.476978 13.809455 1.402958 14.150164 2.837217 15.108858 0.000000 4.628383 13.509048 5.793511 10.028401 4.306445 11.593987 3.771404 12.002790 2.454981 13.320891 2.790966 14.093397 1.409810 14.042679 2.441994 15.424005 0.000000 13.480311 4.628008 10.001866 5.793199 11.584361 4.305670 11.985059 3.771265 13.308599 2.454879 14.076696 2.790797 14.039606 1.409829 15.411501 2.441939 15.379758 0.000000 4.114711 13.822742 6.476884 10.711958 5.386892 12.418485 4.267535 12.593037 2.854815 13.900280 2.427926 14.557458 2.458134 14.717479 1.413965 15.881309 1.413274 16.030999 0.000000 13.798435 4.114645 10.691075 6.476894 12.413626 5.386364 12.580449 4.267637 13.892900 2.854899 14.545502 2.427954 14.719154 2.458293 15.873442 1.414005 16.035639 1.413272 16.585674 0.000000 4.364955 9.935225 1.414831 6.379097 1.254775 7.599376 1.383122 8.130399 2.506604 9.332244 3.760054 10.199501 3.037616 9.913101 4.975389 11.452637 4.443908 11.197734 5.252863 11.916532 0.000000 9.922172 4.364705 6.368399 1.414899 7.606638 1.254751 8.129471 1.383117 9.336832 2.506439 10.199050 3.760012 9.927357 3.037097 11.456210 4.975324 11.214459 4.443409 11.928094 5.252643 7.318613 0.000000 6.230862 8.578473 1.492798 4.941904 2.773630 5.579443 3.628466 6.415547 4.927518 7.467085 6.067936 8.471617 5.442753 7.830612 7.363110 9.629683 6.851968 9.067458 7.704066 9.901435 2.451803 5.519945 0.000000 8.574210 6.230978 4.941875 1.492753 5.597912 2.773066 6.424578 3.628173 7.481165 4.927045 8.479840 6.067830 7.854741 5.441639 9.641421 7.362901 9.093118 6.850877 9.921182 7.703458 5.530653 2.451429 4.162087 0.000000 6.842069 7.570851 2.454618 3.555641 3.465749 4.360613 4.354730 5.230535 5.594533 6.384327 6.706289 7.450792 6.065981 6.804840 7.975862 8.674493 7.441069 8.122419 8.299924 8.975322 3.259756 4.235559 1.464688 2.697673 0.000000 7.567549 6.844379 3.555531 2.454864 4.375741 3.455251 5.237574 4.350238 6.394860 5.588016 7.456645 6.702955 6.822816 6.054711 8.682730 7.971142 8.140958 7.429766 8.989302 8.291650 4.244448 3.253504 2.697641 1.464710 1.233290 0.000000 4.982421 12.241447 4.147445 8.402737 2.219200 9.725616 2.732538 10.404324 2.167923 11.694647 3.420740 12.597891 1.092039 12.281553 3.929080 13.906496 2.185811 13.621190 3.452436 14.387967 2.733857 9.489535 4.933114 7.335382 5.535263 6.293273 0.000000 12.211969 4.982020 8.373355 4.146920 9.714446 2.218261 10.384918 2.732352 11.681100 2.167939 12.580146 3.420734 12.277507 1.092050 13.893127 3.929216 13.620346 2.185896 14.382473 3.452599 9.470834 2.733203 7.305884 4.931614 6.270940 5.520985 11.768363 0.000000 2.902313 13.382019 6.813439 10.961789 6.465052 12.806409 4.607713 12.600991 3.458897 13.842628 2.165824 14.305949 3.930639 14.784004 1.093707 15.583025 3.442032 16.026663 2.189378 16.410384 5.909084 12.157227 8.233471 10.443406 8.833703 9.517174 5.022555 14.600527 0.000000 13.368904 2.902519 10.953091 6.813729 12.812176 6.464815 12.600292 4.607920 13.846863 3.458997 14.305525 2.165927 14.796906 3.930790 15.586526 1.093732 16.042382 3.442017 16.421611 2.189429 12.157174 5.909113 10.435520 8.233491 9.511822 8.830835 14.616938 5.022717 15.996759 0.000000 5.723387 14.276441 6.512686 10.581790 4.725574 12.071315 4.656489 12.632673 3.440213 13.965137 3.885957 14.800621 2.163731 14.633947 3.435712 16.140291 1.095010 15.989520 2.177526 16.706070 5.113604 11.764885 7.422177 9.542137 7.975224 8.637781 2.506808 14.152280 4.352318 16.796803 0.000000 14.242940 5.723004 10.549860 6.512132 12.056102 4.724510 12.609380 4.656220 13.947217 3.440037 14.778551 3.885782 14.625056 2.163598 16.122364 3.435690 15.983758 1.095004 16.695815 2.177537 11.742581 5.112883 9.511017 7.420677 8.615439 7.961588 14.147216 2.506699 16.775834 4.352356 16.555370 0.000000 2.462989 9.696940 2.290800 6.983994 3.231117 8.503526 1.025284 8.481228 2.087933 9.644772 2.585205 10.261725 3.390609 10.428036 3.986231 11.497830 4.542801 11.647376 4.790542 12.148932 2.049553 7.969384 3.778684 6.512618 4.479681 5.340036 3.743484 10.187184 4.662147 12.048115 5.507440 12.316895 0.000000 9.689650 2.463259 6.981552 2.290591 8.517504 3.231017 8.488072 1.025293 9.656894 2.088246 10.268358 2.585862 10.449625 3.390716 11.508410 3.986922 11.671341 4.543001 12.167706 4.791116 7.976994 2.049426 6.510565 3.778347 5.338465 4.478781 10.212883 3.743386 12.054749 4.662939 12.346178 5.507486 8.121413 0.000000 4.969074 14.795838 7.569214 11.710769 6.401101 13.449537 5.361707 13.613187 3.949140 14.932244 3.419863 15.574699 3.451219 15.766301 2.174767 16.906127 2.186384 17.086084 1.094327 17.631290 6.331470 12.951061 8.782104 10.910525 9.360983 10.021909 4.361066 15.432903 2.521051 17.431349 2.520863 17.758458 5.864468 13.167289 0.000000 14.769694 4.969221 11.688242 7.569189 13.442582 6.400430 13.598576 5.361803 14.922693 3.949214 15.560654 3.419979 15.765636 3.451288 16.896093 2.174934 17.088385 2.186311 17.629025 1.094317 12.937525 6.331182 10.889286 8.781400 10.007048 9.352246 15.435982 4.361112 17.417995 2.521303 17.766342 2.520784 13.146657 5.865097 18.678010 0.000000 6.609315 8.415954 2.060825 5.220880 3.715790 5.567118 4.283298 6.340972 5.638826 7.236364 6.671148 8.200296 6.273602 7.517775 8.009005 9.262416 7.677712 8.659648 8.453900 9.472394 3.263869 5.561780 1.102159 4.668910 2.127435 3.251708 5.828826 7.029504 8.817809 10.058440 8.292906 9.065274 4.241231 6.501481 9.539502 10.410522 0.000000 6.705355 9.555755 2.121727 5.655339 2.353695 6.102940 3.864713 7.230926 4.994129 8.273279 6.266976 9.359380 5.238898 8.520829 7.465897 10.501323 6.619583 9.757755 7.618894 10.684250 2.523979 6.210276 1.105873 4.657911 2.122213 3.253846 4.555673 7.889922 8.412812 11.351558 7.054401 10.115696 4.257908 7.399397 8.664362 11.662258 1.809562 0.000000 8.411022 6.607877 5.221212 2.060302 5.589425 3.719362 6.351993 4.284415 7.253735 5.640616 8.210569 6.672018 7.547576 6.276617 9.277057 8.010374 8.691487 7.680772 9.496954 8.456310 5.574692 3.265867 4.669312 1.102133 3.251955 2.127547 7.065784 5.832609 10.068353 8.818670 9.103857 8.296420 6.503996 4.240496 10.436915 9.542000 5.344256 5.106952 0.000000 9.551756 6.704998 5.655198 2.121673 6.119827 2.358257 7.238869 3.866420 8.285998 4.996258 9.366777 6.268315 8.543177 5.241943 10.512102 7.467548 9.781812 6.622509 10.702691 7.621269 6.219737 2.526511 4.657771 1.105836 3.253839 2.122127 7.917478 4.559524 11.358778 8.414086 10.145273 7.057578 7.401107 4.258204 11.682285 8.666690 5.106310 4.976230 1.809631 0.000000 C18H14Cl2N2O4 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 0 379.1095999999997 AuxInfo=1/0/N:19,20,17,18,25,26,15,16,13,14,23,24,11,12,9,10,21,22,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:40ClClOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s3s5s7;s4s6s8;s3;s4;s23;s24s25;s13;s14;s15;s16;s17;s18;s7;s8;s19;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483400 0.0440977 0.0410458 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94114 LenC2= 12135 LenP2D= 36678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.11D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 261 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2022.72974824166 -2022.42326110246 0.306487139201 -2023.04638973533 -0.623128632873 -2023.11535395879 -0.068964223461 -2023.22355648341 -0.108202524616 -2023.24152641300 -0.017969929590 -2023.24323781442 -0.001711401422 -2023.24329325445 -0.000055440025 -2023.24330213137 -0.000008876917 -2023.24351755808 -0.000215426713 -2023.24351972771 -0.000002169632 -2023.24351852236 0.000001205352 -2023.24352069246 -0.000002170100 -2023.24352084581 -0.000000153348 -2023.24352084837 -0.000000002561 -2023.24352084860 -0.000000000229 -2023.24352084869 -0.000000000093 -2023.24352084867 0.000000000022 -2023.24352085 18 2.015363815095e+03 -9.178923247658e+03 2.931183508809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300022 IEndB= 300022 NGot= 939524096 MDV= 939333435 LenX= 939333435 LenY= 939240578 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523388 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= 530000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 5.88D+02 1.17D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.77D+02 2.78D+00. 120 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.03D+00 1.42D-01. 120 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 8.38D-04 2.71D-03. 105 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 2.27D-07 4.29D-05. 24 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 3.19D-11 3.33D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 3.95D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 612 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.155 -0.304 246.410 53.870 0.317 153.430 543.335 -0.890 508.897 109.248 0.992 280.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3665.700S 2018-04-13T02:49:59.000+02:00 -100.72136 -100.72135 -18.81600 -18.81600 -18.76711 -18.76708 -14.06039 -14.06038 -10.06486 -10.06482 -9.99034 -9.99029 -9.98050 -9.98048 -9.97847 -9.97845 -9.93081 -9.92961 -9.92961 -9.92920 -9.92119 -9.92118 -9.92081 -9.92079 -9.91838 -9.91835 -9.20029 -9.20029 -7.02578 -7.02577 -7.01253 -7.01252 -7.01208 -7.01207 -1.02430 -1.02427 -0.94471 -0.94461 -0.89256 -0.89252 -0.81404 -0.81397 -0.77168 -0.77162 -0.73905 -0.71747 -0.69933 -0.68692 -0.68092 -0.67730 -0.64160 -0.60518 -0.59734 -0.56926 -0.56703 -0.54147 -0.53836 -0.51654 -0.51335 -0.49313 -0.49065 -0.47391 -0.45431 -0.45427 -0.45224 -0.42976 -0.42542 -0.42532 -0.42200 -0.41273 -0.40878 -0.40569 -0.40490 -0.40060 -0.40056 -0.39129 -0.39123 -0.36522 -0.36426 -0.34407 -0.34398 -0.33670 -0.33089 -0.32776 -0.32703 -0.30333 -0.30311 -0.29406 -0.29344 -0.28982 -0.28980 -0.27178 -0.27165 -0.25462 -0.25132 -0.24541 -0.24493 -0.23535 -0.23531 -0.21107 -0.21097 -0.06137 -0.06062 -0.05354 -0.05351 -0.03677 -0.03537 -0.03107 -0.02646 -0.00772 -0.00722 0.07168 0.07246 0.07529 0.08069 0.09015 0.09060 0.09194 0.09352 0.11098 0.11118 0.12355 0.12556 0.12721 0.13244 0.13369 0.14356 0.14647 0.15194 0.15926 0.15956 0.17954 0.18015 0.18884 0.19291 0.19418 0.20056 0.20538 0.20673 0.21620 0.21973 0.23895 0.23909 0.24597 0.24830 0.25008 0.25368 0.26326 0.26385 0.27258 0.27546 0.27651 0.28594 0.29233 0.30120 0.30538 0.31603 0.31643 0.32519 0.32526 0.33124 0.33481 0.34601 0.35011 0.35258 0.35434 0.35646 0.35911 0.36455 0.36655 0.37394 0.38018 0.38183 0.38195 0.38618 0.38853 0.39647 0.40623 0.41405 0.41599 0.41837 0.42249 0.42303 0.43685 0.44155 0.45512 0.46049 0.48052 0.48261 0.49206 0.49954 0.50273 0.52142 0.52517 0.53311 0.53698 0.54039 0.57261 0.58376 0.58425 0.58991 0.59756 0.59768 0.60169 0.60501 0.61751 0.63484 0.63668 0.65395 0.67230 0.67257 0.67421 0.68155 0.71672 0.71829 0.72309 0.72491 0.73270 0.74139 0.76990 0.78802 0.79926 0.80384 0.81536 0.82311 0.84157 0.84684 0.85893 0.87446 0.87971 0.88814 0.89505 0.90245 0.90946 0.91224 0.91809 0.92222 0.95885 0.96485 0.98021 0.98175 1.00378 1.00433 1.02196 1.02208 1.07839 1.08117 1.10954 1.11386 1.12641 1.12701 1.14616 1.15767 1.18099 1.18782 1.21564 1.23029 1.23087 1.25955 1.27312 1.34812 1.36058 1.41959 1.42024 1.46771 1.46822 1.65215 1.66734 1.70369 1.72465 5.86075 5.86075 5.89598 5.89613 5.91272 5.91278 8.82477 8.82832 22.24258 22.25800 22.33624 22.37223 22.37554 22.52231 22.52237 22.52989 22.56067 22.56084 22.59459 22.62942 22.62949 22.65278 22.65288 22.75691 22.75696 22.83331 31.47907 31.47992 41.49556 41.49907 41.52148 41.52212 217.72875 217.73265 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 Cl Cl O O O O N 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 -0.065011 -0.064974 -0.292256 -0.292179 -0.265719 -0.265584 -0.447944 -0.447935 0.590599 0.590534 -0.352809 -0.352828 -0.329913 -0.329885 -0.216309 -0.216343 -0.218868 -0.218884 -0.241882 -0.241928 0.272997 0.273218 -0.378544 -0.378782 0.048202 0.047759 0.305340 0.305393 0.256041 0.256017 0.233666 0.233641 0.341845 0.341836 0.236757 0.236767 0.254893 0.269210 0.254829 0.269033 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O O O N N C C C C C C C C C C C C C C C C C C -0.065011 -0.064974 -0.292256 -0.292179 -0.265719 -0.265584 -0.106099 -0.106100 0.590599 0.590534 -0.352809 -0.352828 -0.024573 -0.024492 0.039732 0.039674 0.014798 0.014757 -0.005125 -0.005161 0.272997 0.273218 0.145560 0.145079 0.048202 0.047759 0.00000 2.00716733e-03 1.96365672e-01 -3.08844555e-03 3.58155297e+02 -3.04146152e-01 2.46409558e+02 5.38702291e+01 3.17202880e-01 1.53430426e+02 -0.0018 -0.0014 -0.0002 1.9511 2.1730 7.3155 7.8082 10.6053 12.0849 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8042 10.5730 12.0450 18.3612 24.5586 54.6751 63.7953 78.1128 82.8230 101.7109 113.0539 137.6543 141.6153 164.5812 167.0764 208.8805 210.7715 252.2084 267.5523 278.9969 280.2322 294.4194 299.6012 332.2597 342.9662 376.8123 383.0441 418.1641 419.7724 439.8431 439.9520 480.6715 538.6136 538.6543 547.4679 605.3981 613.5677 662.3363 662.5418 676.1770 677.7115 679.6439 680.5107 709.6151 709.6545 732.3931 732.6502 760.7755 760.9219 775.4468 824.7814 829.9182 870.3398 870.3798 883.6811 888.4519 948.1797 948.2133 965.5828 976.4118 991.2404 991.2627 1000.6076 1003.9044 1013.0939 1016.1141 1043.1252 1043.6047 1126.8974 1128.4823 1157.9107 1169.1117 1173.6290 1173.7896 1180.0274 1241.8478 1245.1058 1245.1555 1250.7656 1309.4805 1309.6838 1341.5702 1345.9782 1375.8411 1375.9656 1431.3341 1431.9307 1433.3322 1435.6942 1457.1111 1457.2846 1518.5070 1522.0831 1579.7187 1579.7724 1616.0981 1616.9692 1670.7081 1670.8003 2283.1996 3015.9568 3016.5031 3090.0556 3090.7008 3143.2394 3143.3657 3159.6496 3159.6814 3176.6951 3176.8093 3187.1520 3187.2627 3496.6958 3496.9073 8.5755 6.5987 10.2295 7.1623 8.3277 9.0548 10.0192 6.6151 5.9510 7.9608 5.8428 6.1663 6.0172 5.9982 5.9999 5.6578 6.7585 8.2720 5.0033 5.4770 4.9634 7.4208 2.9700 9.5353 3.6671 7.8278 6.9659 8.0350 8.4110 3.3888 3.3897 6.7499 3.6064 3.5984 9.1409 5.9992 6.4173 6.0502 6.1923 2.7764 2.9017 6.7964 5.8435 3.3422 3.3372 1.9016 1.8813 1.2633 1.2632 4.8797 5.9327 5.4946 1.3466 1.3465 7.6197 7.2905 1.3565 1.3565 4.8861 3.7685 1.3133 1.3133 2.5337 3.3498 5.8705 5.1407 2.0048 2.0162 1.6667 1.6017 3.4458 3.0024 1.0752 1.1001 3.7247 1.0903 1.6141 1.6110 1.0877 1.7305 1.7156 1.3412 1.2224 6.4982 6.9404 2.4728 2.5507 1.1178 1.1015 2.2541 2.2607 2.5014 2.5382 5.1681 5.1533 6.6341 6.5354 8.3500 8.4392 11.7534 1.0594 1.0596 1.1024 1.1023 1.0866 1.0865 1.0916 1.0917 1.0973 1.0973 1.0967 1.0967 1.0760 1.0760 0.0003 0.0004 0.0009 0.0014 0.0030 0.0159 0.0240 0.0238 0.0241 0.0485 0.0440 0.0688 0.0711 0.0957 0.0987 0.1454 0.1769 0.3100 0.2110 0.2512 0.2297 0.3790 0.1571 0.6202 0.2541 0.6548 0.6022 0.8278 0.8732 0.3863 0.3866 0.9189 0.6164 0.6151 1.6142 1.2955 1.4234 1.5638 1.6015 0.7479 0.7852 1.8496 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