Gaussian 09 GINC-KIMIK2069 CBGUSER 000015134 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 345.95259999999985 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,19,20,17,18,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:11.3,12.3,19.1,20.1/rA:40ClClClClO1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s7s13;s8s14;s5s7;s6s8;s1s2s17;s3s4s18;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18174.inp" -scrdir="/scratch/" chk=000015134.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000015134 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 19 19 20 20 17 18 15 17 37 16 18 38 10 11 21 22 12 23 24 13 25 26 14 27 28 15 29 30 16 31 32 33 34 35 36 19 20 39 40 1.771 1.771 1.7709 1.7711 1.2301 1.2302 1.4367 1.3906 1.0156 1.4374 1.3901 1.0156 1.5297 1.5301 1.0968 1.0969 1.5296 1.0969 1.0968 1.5315 1.0967 1.0963 1.5287 1.0968 1.0964 1.5252 1.0971 1.0966 1.5239 1.0963 1.0969 1.0953 1.0954 1.0951 1.0953 1.5107 1.5107 1.0929 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 15 17 16 16 18 10 10 10 11 11 21 9 9 9 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 11 11 11 15 15 29 12 12 12 16 16 31 7 7 7 13 13 33 8 8 8 14 14 35 5 5 7 6 6 8 1 1 1 2 2 17 3 3 3 4 4 18 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 37 37 18 38 38 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 7 19 19 8 20 20 2 17 39 17 39 39 4 18 40 18 40 40 122.6286 117.7629 119.6083 122.6089 117.7789 119.6122 111.3239 109.6416 109.4985 109.4897 109.6352 107.1586 111.332 109.4981 109.6299 109.6244 109.5049 107.1578 111.2539 109.6962 108.9574 109.5774 110.0758 107.1896 111.342 109.4915 108.7641 109.6843 110.2811 107.1797 112.5859 109.3204 109.4144 109.4871 108.8348 107.0431 111.3521 109.8022 109.506 109.0125 109.8573 107.2183 112.4141 107.3362 109.1996 110.3772 109.6091 107.7729 111.5737 107.4362 109.3895 110.6221 109.7957 107.9248 124.4443 122.6518 112.9038 124.4707 122.6463 112.883 111.1022 108.1066 108.487 108.0688 108.4973 112.6068 111.1021 108.109 108.4813 108.0676 108.4873 112.6216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 17 17 17 37 37 37 15 15 37 37 18 18 18 38 38 38 16 16 38 38 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 5 5 5 7 7 7 6 6 6 8 8 8 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 13 33 34 13 33 34 5 19 5 19 14 35 36 14 35 36 6 20 6 20 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 7 33 34 7 33 34 7 33 34 8 35 36 8 35 36 8 35 36 1 2 39 1 2 39 3 4 40 3 4 40 90.0088 -148.4353 -31.8642 -89.8126 31.7433 148.3144 -0.0108 179.9121 179.8074 -0.2696 89.9982 -148.5917 -31.6858 -90.073 31.337 148.2429 0.0051 179.9201 -179.9224 -0.0074 178.657 -59.9592 57.3346 57.3511 178.7349 -63.9714 -59.9507 61.4332 178.7269 178.7904 -59.8025 57.2538 -59.815 61.592 178.6484 57.4778 178.8848 -64.0588 178.6487 -59.8902 56.928 57.3385 178.7996 -64.3821 -59.956 61.5051 178.3233 -179.4793 -57.5614 59.3666 59.0444 -179.0377 -62.1097 -58.597 63.3209 -179.751 178.4398 57.6075 -59.865 57.091 -63.7413 178.7863 -60.725 178.4427 60.9702 61.1228 -58.6823 -177.2373 -60.7007 179.4942 60.9392 -177.3928 62.8021 -55.7529 59.6433 -59.8992 -178.9079 -179.0625 61.395 -57.6137 -61.8476 178.6099 59.6011 -60.1775 60.1616 179.9859 119.898 -119.7629 0.0614 -60.178 60.1616 179.9817 119.9052 -119.7552 0.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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= 15576 NPrTT= 74396 LenC2= 11251 LenP2D= 33156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.46D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00098 0.00264 0.00358 0.00376 0.00413 0.00432 0.00468 0.00623 0.00956 0.01194 0.01224 0.01455 0.01792 0.01814 0.03427 0.03472 0.03486 0.03527 0.03556 0.03630 0.03926 0.04018 0.04293 0.04505 0.04765 0.04818 0.04822 0.04831 0.04839 0.04849 0.05399 0.05483 0.07260 0.07411 0.08355 0.08377 0.08449 0.08459 0.08586 0.08598 0.09465 0.09625 0.09746 0.10036 0.12184 0.12239 0.12279 0.12287 0.12362 0.12464 0.12940 0.12978 0.13735 0.15984 0.16000 0.16050 0.21048 0.21684 0.21913 0.21936 0.21954 0.21962 0.21994 0.22019 0.22029 0.22451 0.22524 0.23237 0.23288 0.24061 0.24310 0.24990 0.25001 0.25112 0.25359 0.26279 0.28511 0.28541 0.29296 0.29430 0.29486 0.29514 0.29938 0.30224 0.30802 0.31278 0.31891 0.34002 0.34023 0.34029 0.34035 0.34036 0.34044 0.34045 0.34078 0.34081 0.34086 0.34126 0.34183 0.34208 0.34224 0.34426 0.34478 0.34718 0.35711 0.39649 0.40015 0.45046 0.45438 0.47249 0.47404 0.89667 0.91014 RFO step: Lambda=-6.86337858D-09. 1 2 3 0.00160520 0.00000128 0.00000000 0.00000086 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.52469 3.51157 3.52390 3.51226 2.38049 2.38049 2.79268 2.61419 1.92970 2.79269 2.61420 1.92970 2.91929 2.92097 2.09813 2.09695 2.92096 2.09695 2.09812 2.91806 2.09978 2.09728 2.91809 2.09977 2.09729 2.92253 2.09170 2.09565 2.92251 2.09563 2.09171 2.09075 2.08599 2.09076 2.08596 2.91281 2.91281 2.07594 2.07593 2.11053 2.07378 2.09758 2.11064 2.07370 2.09758 1.97682 1.90622 1.91182 1.90423 1.90557 1.85523 1.97697 1.91182 1.90615 1.90554 1.90419 1.85521 1.96852 1.90420 1.90064 1.91001 1.91545 1.86193 1.96840 1.90423 1.90076 1.91010 1.91531 1.86197 1.99173 1.92508 1.90862 1.89538 1.87751 1.86046 1.99170 1.90860 1.92499 1.87753 1.89540 1.86057 1.97837 1.88544 1.86416 1.92699 1.91272 1.89341 1.97842 1.88545 1.86403 1.92697 1.91279 1.89343 2.16150 2.15387 1.96778 2.16154 2.15381 1.96780 1.93504 1.91369 1.84648 1.91890 1.85084 1.99727 1.93506 1.91407 1.84673 1.91846 1.85057 1.99734 1.54970 -2.59230 -0.55853 -1.53728 0.60389 2.63766 0.01973 -3.13030 3.10598 -0.04406 1.55180 -2.59020 -0.55647 -1.53601 0.60518 2.63891 0.01891 -3.13143 3.10598 -0.04436 3.13876 -1.01255 1.01272 1.01272 -3.13858 -1.11331 -1.01261 1.11928 -3.13864 -3.09301 -0.96662 1.05938 -0.96586 1.16053 -3.09665 1.05487 -3.10192 -1.07592 -3.09375 -0.96730 1.05882 1.05406 -3.10268 -1.07656 -0.96662 1.15983 -3.09723 3.10390 -1.04025 1.00037 0.98079 3.11983 -1.12274 -1.05685 1.08219 3.12281 3.10314 0.99962 -1.04107 0.98002 -1.12351 3.11899 -1.05765 3.12201 1.08132 1.13627 -0.98174 -3.06634 -1.01891 -3.13692 1.06167 -3.02611 1.13906 -0.94553 1.13537 -0.98266 -3.06731 -3.02703 1.13812 -0.94653 -1.01968 -3.13771 1.06082 -1.12324 1.00845 3.08886 2.02675 -2.12474 -0.04433 -1.11737 1.01431 3.09410 2.03293 -2.11858 -0.03879 -0.00001 0.00001 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 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 0.00000 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 -0.00001 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 0.00001 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 0.00000 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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0.00017 -0.00058 -0.00065 -0.00060 -0.00066 -0.00074 -0.00068 -0.00062 -0.00069 -0.00063 -0.00187 -0.00185 -0.00171 -0.00184 -0.00182 -0.00168 -0.00212 -0.00210 -0.00192 -0.00213 -0.00211 -0.00193 -0.00003 0.00000 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00004 -0.00008 0.00004 0.00001 -0.00001 0.00000 -0.00005 0.00004 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00053 0.00061 0.00058 0.00048 0.00055 0.00052 -0.00005 -0.00002 0.00000 0.00003 0.00041 0.00037 0.00037 0.00039 0.00035 0.00034 0.00001 0.00005 0.00003 0.00007 -0.00001 0.00003 0.00003 0.00001 0.00004 0.00004 0.00002 0.00006 0.00005 0.00027 0.00025 0.00026 0.00026 0.00024 0.00025 0.00025 0.00023 0.00024 -0.00009 -0.00011 -0.00012 -0.00013 -0.00014 -0.00015 -0.00012 -0.00014 -0.00015 0.00016 0.00017 0.00013 0.00015 0.00017 0.00012 0.00016 0.00017 0.00012 -0.00006 -0.00013 -0.00013 -0.00006 -0.00013 -0.00012 -0.00005 -0.00012 -0.00011 0.00016 0.00008 0.00006 0.00016 0.00008 0.00006 0.00016 0.00008 0.00006 -0.00022 -0.00016 -0.00016 -0.00016 -0.00009 -0.00009 -0.00016 -0.00009 -0.00009 0.00004 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00018 -0.00020 -0.00017 -0.00022 -0.00024 -0.00021 0.00016 -0.00016 0.00026 -0.00025 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00010 0.00010 0.00000 0.00000 0.00005 -0.00004 -0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00004 -0.00004 0.00005 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00006 -0.00002 0.00000 0.00002 0.00001 -0.00007 -0.00007 0.00007 0.00004 0.00007 0.00007 -0.00013 -0.00004 0.00004 -0.00001 0.00011 -0.00001 -0.00002 -0.00007 0.00001 -0.00001 0.00005 -0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00001 -0.00011 -0.00003 0.00011 0.00006 -0.00004 0.00001 -0.00015 -0.00006 0.00015 0.00011 -0.00004 0.00145 0.00149 0.00144 0.00247 0.00252 0.00247 0.00041 0.00042 -0.00063 -0.00063 0.00063 0.00060 0.00057 0.00158 0.00155 0.00152 0.00040 0.00044 -0.00057 -0.00052 -0.00008 -0.00005 -0.00006 -0.00007 -0.00004 -0.00004 -0.00007 -0.00003 -0.00004 0.00087 0.00084 0.00083 0.00088 0.00084 0.00084 0.00087 0.00084 0.00083 -0.00092 -0.00093 -0.00089 -0.00096 -0.00096 -0.00093 -0.00095 -0.00095 -0.00092 0.00032 0.00040 0.00037 0.00032 0.00040 0.00036 0.00031 0.00039 0.00036 -0.00109 -0.00103 -0.00104 -0.00108 -0.00101 -0.00103 -0.00111 -0.00104 -0.00106 0.00039 0.00028 0.00029 0.00035 0.00024 0.00025 0.00032 0.00021 0.00023 -0.00080 -0.00081 -0.00076 -0.00082 -0.00083 -0.00078 -0.00077 -0.00078 -0.00073 -0.00183 -0.00182 -0.00169 -0.00184 -0.00183 -0.00170 -0.00231 -0.00230 -0.00209 -0.00235 -0.00235 -0.00214 3.52485 3.51140 3.52415 3.51201 2.38047 2.38048 2.79264 2.61420 1.92971 2.79266 2.61419 1.92971 2.91929 2.92098 2.09813 2.09694 2.92095 2.09697 2.09811 2.91807 2.09977 2.09730 2.91812 2.09977 2.09728 2.92257 2.09170 2.09565 2.92253 2.09564 2.09169 2.09076 2.08596 2.09076 2.08596 2.91290 2.91291 2.07594 2.07593 2.11057 2.07374 2.09753 2.11069 2.07366 2.09753 1.97681 1.90624 1.91181 1.90421 1.90559 1.85522 1.97699 1.91183 1.90613 1.90555 1.90417 1.85521 1.96853 1.90423 1.90060 1.90996 1.91550 1.86194 1.96836 1.90423 1.90077 1.91011 1.91530 1.86199 1.99175 1.92507 1.90857 1.89544 1.87749 1.86047 1.99172 1.90861 1.92492 1.87746 1.89547 1.86062 1.97845 1.88551 1.86402 1.92695 1.91276 1.89340 1.97853 1.88544 1.86401 1.92690 1.91280 1.89342 2.16156 2.15385 1.96775 2.16158 2.15380 1.96776 1.93505 1.91358 1.84645 1.91901 1.85090 1.99723 1.93506 1.91392 1.84667 1.91861 1.85067 1.99730 1.55115 -2.59081 -0.55709 -1.53481 0.60641 2.64014 0.02014 -3.12989 3.10535 -0.04468 1.55243 -2.58960 -0.55590 -1.53443 0.60673 2.64043 0.01930 -3.13099 3.10541 -0.04488 3.13867 -1.01259 1.01266 1.01265 -3.13862 -1.11336 -1.01268 1.11924 -3.13869 -3.09214 -0.96578 1.06021 -0.96499 1.16137 -3.09582 1.05574 -3.10109 -1.07509 -3.09467 -0.96823 1.05793 1.05310 -3.10365 -1.07749 -0.96757 1.15887 -3.09815 3.10422 -1.03985 1.00074 0.98111 3.12022 -1.12237 -1.05654 1.08258 3.12317 3.10205 0.99859 -1.04212 0.97894 -1.12452 3.11795 -1.05875 3.12097 1.08027 1.13666 -0.98146 -3.06605 -1.01856 -3.13668 1.06192 -3.02579 1.13927 -0.94531 1.13457 -0.98347 -3.06807 -3.02785 1.13729 -0.94731 -1.02045 -3.13849 1.06010 -1.12508 1.00663 3.08717 2.02491 -2.12657 -0.04603 -1.11967 1.01201 3.09201 2.03057 -2.12093 -0.04093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.007034 0.001605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.485695e-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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 19 19 20 20 17 18 15 17 37 16 18 38 10 11 21 22 12 23 24 13 25 26 14 27 28 15 29 30 16 31 32 33 34 35 36 19 20 39 40 1.8652 1.8582 1.8648 1.8586 1.2597 1.2597 1.4778 1.3834 1.0212 1.4778 1.3834 1.0212 1.5448 1.5457 1.1103 1.1097 1.5457 1.1097 1.1103 1.5442 1.1112 1.1098 1.5442 1.1112 1.1098 1.5465 1.1069 1.109 1.5465 1.109 1.1069 1.1064 1.1039 1.1064 1.1038 1.5414 1.5414 1.0985 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 15 17 16 16 18 10 10 10 11 11 21 9 9 9 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 11 11 11 15 15 29 12 12 12 16 16 31 7 7 7 13 13 33 8 8 8 14 14 35 5 5 7 6 6 8 1 1 1 2 2 17 3 3 3 4 4 18 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 37 37 18 38 38 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 7 19 19 8 20 20 2 17 39 17 39 39 4 18 40 18 40 40 120.9243 118.8191 120.1824 120.931 118.8145 120.1824 113.2632 109.2184 109.5392 109.1045 109.1812 106.2966 113.2719 109.5391 109.2144 109.1793 109.1023 106.2955 112.788 109.1028 108.8989 109.4353 109.7469 106.681 112.7808 109.1043 108.9054 109.4408 109.739 106.6832 114.1178 110.2988 109.3558 108.5973 107.5732 106.5967 114.1159 109.3547 110.2937 107.5747 108.5984 106.6029 113.3525 108.0279 106.8083 110.4085 109.5907 108.4846 113.3551 108.0281 106.801 110.4074 109.595 108.4856 123.845 123.4076 112.7455 123.8471 123.4044 112.7465 110.8697 109.6466 105.7956 109.9449 106.0452 114.4352 110.8706 109.6684 105.8098 109.9196 106.0296 114.4394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 17 17 17 37 37 37 15 15 37 37 18 18 18 38 38 38 16 16 38 38 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 5 5 5 7 7 7 6 6 6 8 8 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 13 33 34 13 33 34 5 19 5 19 14 35 36 14 35 36 6 20 6 20 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 7 33 34 7 33 34 7 33 34 8 35 36 8 35 36 8 35 36 1 2 39 1 2 39 3 4 40 3 4 88.7915 -148.5281 -32.0016 -88.0799 34.6005 151.127 1.1304 -179.3532 177.9593 -2.5243 88.9115 -148.4075 -31.8835 -88.0067 34.6743 151.1983 1.0832 -179.4178 177.9595 -2.5416 179.8375 -58.0146 58.0246 58.0247 -179.8274 -63.7882 -58.0182 64.1298 -179.8311 -177.2164 -55.3833 60.6983 -55.3399 66.4932 -177.4252 60.4398 -177.7271 -61.6456 -177.2588 -55.4224 60.6662 60.393 -177.7707 -61.6821 -55.3831 66.4532 -177.4582 177.8403 -59.6018 57.3171 56.195 178.7529 -64.3282 -60.5531 62.0047 178.9237 177.797 57.2738 -59.6491 56.1508 -64.3723 178.7048 -60.5986 178.8782 61.9553 65.1033 -56.2498 -175.6883 -58.379 -179.7322 60.8294 -173.3835 65.2634 -54.1751 65.0521 -56.3024 -175.7441 -173.4362 65.2093 -54.2324 -58.4231 -179.7776 60.7807 -64.3571 57.7802 176.9787 116.1241 -121.7386 -2.5401 -64.0204 58.1158 177.2789 116.4781 -121.3857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 345.95259999999985 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,19,20,17,18,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:11.3,12.3,19.1,20.1/rA:40ClClClClO1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s7s13;s8s14;s5s7;s6s8;s1s2s17;s3s4s18;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.920863 0.000000 8.865539 11.650092 0.000000 11.655678 14.356805 2.920849 0.000000 3.097861 3.096871 10.120940 12.611359 0.000000 10.195639 12.692701 3.097846 3.096907 11.270337 0.000000 3.660028 3.658245 9.800620 12.140168 2.319894 10.318767 0.000000 9.844798 12.173899 3.659487 3.657694 10.285473 2.319841 9.383655 0.000000 6.252240 7.760985 6.808044 8.487290 5.615713 6.761009 4.407843 5.301921 0.000000 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0.000000 8.328700 10.326339 5.604302 6.784004 8.179881 4.664120 6.989894 3.138463 2.581190 1.545707 3.964387 0.000000 5.300593 6.115305 9.348049 11.382036 3.532240 9.489109 2.527377 8.115033 2.573450 3.957440 1.544172 5.154112 0.000000 9.334420 11.381140 5.307258 6.115124 9.486743 3.534078 8.115105 2.527407 3.957484 2.573354 5.153902 1.544188 6.493179 0.000000 4.990404 5.044407 10.580354 12.751750 2.853118 10.728844 1.477824 9.514752 3.967734 5.173266 2.593816 6.514799 1.546537 7.744286 0.000000 10.566712 12.749955 4.993975 5.041156 10.726398 2.853303 9.514898 1.477827 5.173364 3.967627 6.514670 2.593792 7.744442 1.546525 9.086215 0.000000 2.790708 2.789811 10.657834 13.225265 1.259699 11.428158 1.383368 10.464398 5.394486 6.493112 4.152387 7.791159 3.347106 8.975766 2.489759 10.309615 0.000000 10.645639 13.222997 2.790716 2.789696 11.427022 1.259699 10.466198 1.383377 6.494151 5.396129 7.792633 4.153107 8.977218 3.348290 10.311102 2.489851 11.021776 0.000000 1.865187 1.858241 10.749327 13.496054 2.469996 11.677909 2.436896 10.991345 6.325527 7.195640 5.112297 8.505683 4.644911 9.542234 3.838345 10.903554 1.541391 11.375371 0.000000 10.738705 13.493014 1.864766 1.858606 11.677381 2.469959 10.993880 2.436917 7.196919 6.327577 8.507719 5.113089 9.544194 4.646141 10.905672 3.838414 11.376070 1.541390 11.682643 0.000000 7.300982 8.714594 7.850201 9.320425 6.146050 7.450713 5.114177 5.777414 1.110281 2.179078 2.178376 2.809653 2.777518 4.232462 4.221703 5.274836 5.964265 6.854669 7.063181 7.577185 0.000000 6.010048 7.914837 6.670451 8.585318 5.481126 6.919773 4.715015 5.433092 1.109656 2.182766 2.178907 2.814400 2.818688 4.266117 4.272171 5.321615 5.278246 6.273419 6.162315 6.750998 1.776372 0.000000 6.658338 8.585446 6.022692 7.919036 6.918391 5.484287 5.433366 4.715475 2.182768 1.109660 2.814209 2.178885 4.266180 2.818159 5.321368 4.271962 6.272658 5.280705 6.749886 6.165757 3.096836 2.542356 0.000000 7.839355 9.323071 7.311967 8.715668 7.449107 6.149227 5.778100 5.114086 2.179025 1.110279 2.809426 2.178343 4.232036 2.777683 5.274551 4.221510 6.854188 5.966161 7.576965 7.065325 2.531035 3.096795 1.776362 0.000000 6.351705 7.210379 8.985276 10.821328 5.316628 8.449020 3.477073 7.340682 2.179004 2.787726 1.111156 4.235895 2.181968 5.235402 2.815295 6.653349 4.702814 8.173323 5.630733 9.047768 2.547494 3.093662 3.103376 2.556829 0.000000 4.792557 6.198188 7.994569 10.214729 4.480441 8.023081 2.833331 7.094512 2.175371 2.825762 1.109835 4.261199 2.185007 5.300625 2.853396 6.720142 3.759256 7.719919 4.430190 8.385978 3.090398 2.511474 2.604355 3.164061 1.781675 0.000000 8.973046 10.820228 6.359665 7.205722 8.446641 5.317163 7.341288 3.475786 2.788212 2.179017 4.236213 1.111152 5.235931 2.182050 6.653930 2.815015 8.172081 4.702446 9.046021 5.630047 2.557467 3.104118 3.093668 2.547198 4.432573 4.779575 0.000000 7.981000 10.211034 4.802333 6.197004 8.020308 4.481323 7.094487 2.832986 2.825765 2.175454 4.261225 1.109836 5.300979 2.184919 6.720317 2.853602 7.718017 3.759734 8.383151 4.430914 3.163962 2.604430 2.511792 3.090443 4.779313 4.440264 1.781698 0.000000 4.745356 5.895404 8.956751 11.102783 3.066103 9.467868 2.761470 8.052622 2.827781 4.281296 2.189876 5.310642 1.106879 6.724883 2.169981 7.883340 3.126537 8.862795 4.406051 9.255879 3.118428 2.620100 4.499455 4.799244 3.103403 2.540725 5.440455 5.224137 0.000000 6.327745 6.982381 9.814680 11.621595 4.219670 9.794711 3.448920 8.228528 2.795962 4.225389 2.179313 5.251688 1.108971 6.638059 2.158062 7.786886 4.241049 9.220669 5.635725 9.818541 2.539466 3.145264 4.780306 4.397464 2.539252 3.098435 5.096497 5.474366 1.776577 0.000000 9.801235 11.622101 6.333889 6.982044 9.792333 4.221758 8.228407 3.448987 4.225332 2.795476 5.251154 2.179304 6.637731 1.108959 7.786403 2.158063 9.219206 4.242281 9.816790 5.636927 4.398117 4.780168 3.143957 2.539201 5.095615 5.473555 2.539624 3.098350 7.040351 6.718768 0.000000 8.942644 11.101630 4.752112 5.898495 9.465555 3.068928 8.052599 2.761865 4.281219 2.827952 5.310454 2.189828 6.724814 1.106883 7.883075 2.169987 8.861312 3.128544 9.253826 4.408286 4.799528 4.498916 2.619790 3.119334 5.440128 5.223777 3.103414 2.540221 6.907879 7.040602 1.776643 0.000000 5.820807 5.596662 11.096151 13.157473 3.827193 10.937063 2.102391 9.780295 4.261832 5.285812 2.829891 6.689728 2.192982 7.804566 1.106376 9.191991 3.324379 10.605443 4.500494 11.334902 4.432522 4.808843 5.484268 5.152096 2.597623 3.179820 6.788119 7.065289 3.094222 2.532888 7.688984 7.975560 0.000000 5.270279 4.969826 11.336555 13.498540 2.494255 11.623922 2.084685 10.291832 4.749490 6.078881 3.532896 7.327583 2.180617 8.636016 1.103856 9.913772 2.586084 11.131749 4.075130 11.650622 4.848614 4.936694 6.296599 6.220330 3.801988 3.866403 7.370014 7.471156 2.503978 2.445679 8.707511 8.830965 1.793594 0.000000 11.083425 13.156223 5.824824 5.590593 10.935011 3.826781 9.780779 2.102402 5.286325 4.261752 6.689830 2.830236 7.805097 2.192964 9.192344 1.106384 10.604342 3.324040 11.333204 4.500086 5.152790 5.485364 4.808699 4.431800 6.787512 7.065364 2.597713 3.180892 7.976297 7.689839 2.532513 3.094225 9.270440 9.950943 0.000000 11.322327 13.497117 5.270700 4.966894 11.621450 2.493515 10.291891 2.084583 6.079032 4.749432 7.327450 3.532939 8.636158 2.180652 9.913730 1.103844 11.130196 2.585556 11.648406 4.074624 6.220951 6.296649 4.936166 4.848784 7.369565 7.470785 3.802115 3.866319 8.831144 8.708082 2.446112 2.503720 9.950566 10.787980 1.793601 0.000000 3.863818 3.971031 10.284168 12.724223 3.235907 10.510102 1.021154 9.740562 4.672767 5.437518 3.200609 6.916075 3.066541 7.888100 2.163704 9.350634 2.092099 10.287735 2.550764 10.896165 5.339966 4.934683 5.149263 5.535578 3.357336 2.668570 7.370284 7.095382 3.442015 4.026825 7.938782 7.730595 2.388562 2.968768 9.696205 10.044339 0.000000 10.270208 12.718833 3.868901 3.966499 10.506270 3.235928 9.739675 1.021153 5.436214 4.671781 6.914955 3.199284 7.887173 3.065997 9.349653 2.163657 10.284982 2.092106 10.892648 2.550801 5.533687 5.148305 4.934546 5.338772 7.368717 7.094668 3.354993 2.667642 7.729808 7.938018 4.026257 3.441858 9.694931 10.043471 2.388792 2.968840 9.743757 0.000000 2.408569 2.405886 10.653944 13.391429 3.382223 11.376068 2.546140 10.857143 6.310410 6.985131 5.035004 8.363779 4.854984 9.264485 4.023399 10.684702 2.232391 11.187920 1.098539 11.597735 7.120530 6.279709 6.446565 7.265258 5.403781 4.234834 8.974202 8.333509 4.809107 5.888705 9.464465 8.905904 4.471047 4.484141 11.172226 11.350108 2.206351 10.860516 0.000000 10.637660 13.381640 2.408391 2.405990 11.369742 3.382315 10.854164 2.546125 6.982018 6.308405 8.361045 5.032657 9.261613 4.854085 10.681789 4.023389 11.182772 2.232438 11.591597 1.098535 7.261473 6.443146 6.278723 7.118856 8.971418 8.331253 5.400570 4.232044 8.902923 9.461795 5.888083 4.808506 11.169169 11.347320 4.471349 4.484497 10.858508 2.206172 11.604920 0.000000 0.3407372 0.0494219 0.0445368 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= 247 247 247 247 247 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 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= 15576 NPrTT= 74396 LenC2= 10896 LenP2D= 32106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.57D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2567.69882217563 -2566.44973956138 1.249082614253 -2567.61261042206 -1.162870860680 -2568.15510164083 -0.542491218767 -2568.16277016004 -0.007668519213 -2568.16953534113 -0.006765181088 -2568.17059389829 -0.001058557166 -2568.17074787779 -0.000153979492 -2568.17100672783 -0.000258850040 -2568.17102905979 -0.000022331960 -2568.17105000556 -0.000020945769 -2568.17105128507 -0.000001279512 -2568.17105095127 0.000000333794 -2568.17105192125 -0.000000969980 -2568.17105211073 -0.000000189474 -2568.17105211468 -0.000000003957 -2568.17105211469 -0.000000000007 -2568.17105211474 -0.000000000044 -2568.17105211 18 2.560966887184e+03 -1.000539623334e+04 2.909041028061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. -1.75703384e-02 2.95300463e+00 3.85931581e-03 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024815091 -0.032815888 0.003361884 -0.039669229 -0.008594524 -0.005750590 -0.025150138 -0.032442936 -0.004759364 0.039330168 -0.009212655 0.006799375 -0.007467789 -0.003549190 0.041361279 0.008584136 -0.002890405 -0.041165360 -0.010553800 -0.020127646 -0.009272698 0.011952806 -0.020042433 0.009279373 -0.002677708 0.000970961 -0.010037889 0.002157700 0.000439492 0.009805675 0.000189909 -0.000284321 0.009838511 -0.003480584 0.000549937 -0.009681426 0.003131081 0.000206504 -0.002686451 -0.002459468 0.001154084 0.003328041 -0.000579772 0.011202437 0.010654322 0.001674970 0.009571063 -0.011279810 0.013937992 0.024904902 -0.026841261 -0.014195108 0.024491959 0.026928619 0.009104080 0.021997579 -0.009146786 -0.009049901 0.021865750 0.009266730 0.001250864 0.005697934 0.005401151 0.000558024 -0.005951293 0.004579654 -0.000708240 -0.005631372 -0.005024365 -0.001178017 0.005990845 -0.004937649 -0.000548861 0.007146241 -0.004954717 -0.001124903 -0.006168794 -0.004932216 0.000859957 0.006941137 0.005336173 0.001356644 -0.006271082 0.004155247 -0.000695260 -0.004927180 0.003947129 0.000653523 0.005518484 0.005016229 -0.001005386 0.005760330 -0.004682890 0.001071597 -0.004700040 -0.004070513 -0.000493978 0.008153952 -0.002041583 -0.004935169 -0.001561848 0.003723326 0.000286624 0.008036604 0.002064133 0.005346447 -0.001597974 -0.003389547 0.000505540 -0.001388261 -0.004550560 -0.000637732 -0.001395025 0.004390899 0.000458904 -0.000496198 -0.004539915 -0.000615017 -0.000551130 0.004507837 0.041361279 0.012193867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2568.19609912660 -2568.19613834152 -0.000039214920 -2568.19613817055 0.000000170972 -2568.19613860639 -0.000000435846 -2568.19613873993 -0.000000133536 -2568.19613875585 -0.000000015918 -2568.19613875624 -0.000000000393 -2568.19613875629 -0.000000000047 -2568.19613875633 -0.000000000045 -2568.19613876 9 2.559460675763e+03 -9.873287409885e+03 2.843976287393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.17099 0.00459 0.00678 0.00009 -0.00141 -0.04425 -0.04402 0.00405 0.00001 -0.09732 0.09379 -0.02422 -0.11636 -0.11392 0.00078 -0.01520 0.00983 -0.00116 -0.00970 0.00690 -0.00100 0.06230 -0.06287 0.01694 0.01394 -0.00775 -0.00764 0.00072 -0.00001 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74386 1.22399 0.97452 1.01176 1.09169 0.91791 1.79592 1.78864 1.80217 0.22802 0.22877 0.22743 0.83471 0.74001 0.91544 0.81212 0.68569 0.93259 0.74386 1.22399 0.97453 1.01172 1.09239 0.91693 1.78122 1.80176 1.80376 0.22934 0.22747 0.22730 0.64597 0.90989 0.93578 0.51388 0.94002 0.96678 0.74386 1.22399 0.97452 1.01176 1.09171 0.91787 1.79594 1.78883 1.80197 0.22801 0.22875 0.22745 0.83495 0.74239 0.91292 0.81234 0.68955 0.92808 0.74386 1.22399 0.97453 1.01172 1.09236 0.91697 1.78123 1.80177 1.80374 0.22934 0.22747 0.22730 0.64609 0.90990 0.93556 0.51414 0.94035 0.96657 1.13254 0.85915 0.97800 0.85454 1.07447 1.26435 1.03325 0.37478 0.42904 0.21455 1.13254 0.85915 0.97800 0.85453 1.07343 1.26615 1.03250 0.37446 0.42937 0.21456 1.15920 0.83116 0.82941 0.69727 1.12178 0.99057 0.98700 0.42284 0.15636 0.16489 1.15920 0.83116 0.82941 0.69729 1.12245 0.98935 0.98755 0.42400 0.15502 0.16514 1.17430 0.81422 0.72358 0.62224 0.85628 0.91814 0.87847 0.04453 0.20210 0.13898 1.17430 0.81422 0.72358 0.62223 0.85629 0.91807 0.87853 0.04450 0.20189 0.13915 1.17431 0.81423 0.72388 0.61461 0.86164 0.91470 0.87711 0.05675 0.19649 0.14385 1.17431 0.81423 0.72388 0.61463 0.86164 0.91471 0.87709 0.05667 0.19690 0.14363 1.17430 0.81422 0.72500 0.61812 0.84326 0.93091 0.88430 0.02745 0.21585 0.13409 1.17430 0.81422 0.72500 0.61809 0.84323 0.93070 0.88452 0.02745 0.21532 0.13455 1.17433 0.81424 0.73245 0.64177 0.91933 0.80115 0.90940 0.11856 0.10726 0.18390 1.17433 0.81424 0.73244 0.64180 0.91974 0.79805 0.91210 0.11882 0.10504 0.18583 1.17452 0.81428 0.79058 0.16728 0.77722 0.84895 0.86448 0.14234 0.01657 0.01197 1.17452 0.81428 0.79058 0.16726 0.77687 0.85005 0.86371 0.14276 0.01522 0.01295 1.17461 0.81386 0.72263 0.96143 0.73418 0.80249 0.96219 0.13552 0.15440 0.25075 1.17461 0.81386 0.72264 0.96133 0.73432 0.80391 0.96065 0.13575 0.15372 0.25122 0.51329 0.29736 0.51320 0.28501 0.51320 0.28504 0.51330 0.29735 0.51350 0.29978 0.51417 0.28552 0.51350 0.29974 0.51418 0.28553 0.51123 0.25033 0.51202 0.28284 0.51202 0.28283 0.51123 0.25042 0.51399 0.27063 0.50847 0.22934 0.51398 0.27059 0.50846 0.22932 0.49584 0.19843 0.49584 0.19844 0.50955 0.17796 0.50956 0.17796 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 Cl Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.044747 0.053428 0.045104 0.053107 -0.214671 -0.214680 -0.360473 -0.360543 -0.372855 -0.372781 -0.377565 -0.377700 -0.367497 -0.367382 -0.402379 -0.402394 0.391805 0.391788 -0.712073 -0.712021 0.189350 0.201790 0.201764 0.189351 0.186719 0.200304 0.186762 0.200290 0.238442 0.205139 0.205148 0.238343 0.215380 0.262191 0.215430 0.262217 0.305730 0.305718 0.312488 0.312478 0.00000 1.24664141e-03 2.71852657e+00 1.99180564e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0032 6.9098 0.0506 6.9100 -204.3531 -150.6335 -149.4940 -0.1385 40.5049 -0.1655 -36.1929 17.5267 18.6662 -0.1385 40.5049 -0.1655 -2.2388 211.0416 3.3339 -1.2783 253.2900 2.7929 -1.3301 62.5783 1.4384 -20.8140 -26854.8000 -3497.8596 -624.2941 34.8326 1007.5009 34.7479 -11.7462 -19.7602 -12.0061 -4735.0609 -4177.3376 -678.7594 -9.1993 -85.0731 9.7446 0 -2568.1961388 3.517E-9 6.983E-6 -26.9085571,13.0306768,13.8778803,-0.1030023,30.1143744,-0.1230088 C01[X(C12H20Cl4N2O2)] 0.0012466 2.7185266 0.0199181 @ -0.000006073 0.000007745 -0.000005831 -0.000011898 -0.000000491 -0.000005690 -0.000002293 -0.000001593 0.000000318 -0.000000393 0.000000443 0.000004014 0.000001853 -0.000006418 -0.000012371 0.000001166 -0.000004027 0.000010417 -0.000014678 0.000006389 -0.000000368 0.000014449 0.000001240 0.000003115 -0.000001619 -0.000003338 -0.000003696 0.000004484 0.000001854 0.000005048 0.000002354 0.000005119 0.000001448 -0.000007856 -0.000001815 0.000002729 0.000006121 0.000004504 -0.000002243 -0.000001113 0.000001907 -0.000001281 -0.000005017 -0.000003144 -0.000009825 0.000001119 -0.000002508 0.000006779 -0.000000578 0.000026446 0.000014732 -0.000009182 0.000028094 -0.000012297 0.000016521 -0.000025762 -0.000013118 0.000009064 -0.000014904 0.000018659 -0.000002796 -0.000001784 0.000002446 0.000001247 0.000000360 -0.000001574 0.000000879 0.000000689 -0.000003366 0.000000398 0.000000061 0.000003177 -0.000000467 -0.000002012 -0.000000618 -0.000000398 -0.000002028 -0.000001444 0.000001726 -0.000001208 0.000000101 -0.000000955 0.000000507 0.000001205 0.000001800 0.000000415 -0.000002794 -0.000001635 -0.000000410 -0.000002929 0.000001689 0.000002577 0.000001978 -0.000000531 0.000001435 0.000005868 -0.000003804 0.000001314 -0.000000597 0.000002694 -0.000005489 -0.000002907 0.000001527 -0.000001110 0.000000008 -0.000000620 -0.000001736 -0.000000334 0.000013190 -0.000007536 0.000001936 -0.000009482 -0.000005340 0.000000104 0.000000693 0.000000611 -0.000003546 -0.000001585 0.000000942 0.000002743 345.95259999999985 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,19,20,17,18,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:11.3,12.3,19.1,20.1/rA:40ClClClClO1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s7s13;s8s14;s5s7;s6s8;s1s2s17;s3s4s18;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000015134 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H20Cl4N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.95259999999985 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,19,20,17,18,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:11.3,12.3,19.1,20.1/rA:40ClClClClO1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s7s13;s8s14;s5s7;s6s8;s1s2s17;s3s4s18;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24287.inp" -scrdir="/scratch/" chk=000015134-Freq.chk nprocshared=4 mem=3GB #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 000015134 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000033 0.000011 0.046508 0.014499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.025630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1901.6542957556 272 608 272 95 95 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 0 345.95259999999985 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,19,20,17,18,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:11.3,12.3,19.1,20.1/rA:40ClClClClO1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s7s13;s8s14;s5s7;s6s8;s1s2s17;s3s4s18;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.066177 0.000000 9.617743 12.505963 0.000000 12.499239 15.298573 3.066147 0.000000 3.283926 3.229338 11.012296 13.524375 0.000000 11.000704 13.524128 3.281108 3.231763 11.952981 0.000000 3.740990 3.790555 10.426042 12.843973 2.332736 10.804307 0.000000 10.412337 12.840277 3.744309 3.787418 10.801455 2.332766 9.841998 0.000000 6.456662 8.063506 7.242401 8.997521 5.731264 7.010486 4.566183 5.584177 0.000000 7.230444 8.997707 6.468116 8.064665 7.008521 5.733851 5.584533 4.566099 1.544825 0.000000 5.595108 6.785406 8.341688 10.327888 4.662662 8.182335 3.138944 6.989662 1.545710 2.581063 0.000000 8.328700 10.326339 5.604301 6.784004 8.179880 4.664120 6.989893 3.138464 2.581190 1.545706 3.964386 0.000000 5.300593 6.115306 9.348049 11.382036 3.532240 9.489109 2.527377 8.115034 2.573449 3.957440 1.544173 5.154111 0.000000 9.334420 11.381140 5.307258 6.115124 9.486743 3.534078 8.115105 2.527406 3.957484 2.573353 5.153902 1.544188 6.493179 0.000000 4.990404 5.044407 10.580354 12.751749 2.853117 10.728844 1.477823 9.514752 3.967733 5.173266 2.593817 6.514799 1.546537 7.744286 0.000000 10.566712 12.749955 4.993975 5.041156 10.726397 2.853302 9.514897 1.477827 5.173364 3.967626 6.514669 2.593792 7.744441 1.546524 9.086215 0.000000 2.790707 2.789811 10.657834 13.225265 1.259700 11.428159 1.383369 10.464399 5.394486 6.493112 4.152388 7.791159 3.347107 8.975766 2.489758 10.309615 0.000000 10.645639 13.222997 2.790716 2.789696 11.427022 1.259699 10.466198 1.383377 6.494151 5.396129 7.792633 4.153107 8.977218 3.348290 10.311102 2.489852 11.021775 0.000000 1.865187 1.858241 10.749327 13.496054 2.469997 11.677909 2.436897 10.991345 6.325527 7.195640 5.112297 8.505683 4.644912 9.542234 3.838345 10.903554 1.541390 11.375371 0.000000 10.738705 13.493015 1.864766 1.858606 11.677381 2.469959 10.993879 2.436917 7.196919 6.327576 8.507719 5.113089 9.544194 4.646140 10.905671 3.838414 11.376071 1.541390 11.682643 0.000000 7.300982 8.714594 7.850201 9.320426 6.146050 7.450714 5.114176 5.777415 1.110281 2.179078 2.178376 2.809654 2.777518 4.232462 4.221703 5.274836 5.964265 6.854670 7.063182 7.577185 0.000000 6.010049 7.914838 6.670450 8.585317 5.481126 6.919773 4.715015 5.433092 1.109655 2.182766 2.178908 2.814400 2.818688 4.266117 4.272171 5.321614 5.278247 6.273418 6.162315 6.750997 1.776373 0.000000 6.658339 8.585447 6.022692 7.919036 6.918391 5.484287 5.433366 4.715475 2.182768 1.109660 2.814209 2.178884 4.266180 2.818159 5.321368 4.271961 6.272659 5.280705 6.749887 6.165756 3.096836 2.542356 0.000000 7.839356 9.323071 7.311967 8.715668 7.449107 6.149228 5.778099 5.114086 2.179025 1.110279 2.809425 2.178343 4.232036 2.777684 5.274550 4.221510 6.854188 5.966162 7.576965 7.065326 2.531035 3.096795 1.776362 0.000000 6.351705 7.210379 8.985275 10.821328 5.316628 8.449020 3.477072 7.340682 2.179004 2.787726 1.111156 4.235895 2.181968 5.235402 2.815295 6.653349 4.702813 8.173323 5.630733 9.047767 2.547493 3.093662 3.103376 2.556829 0.000000 4.792558 6.198189 7.994569 10.214729 4.480442 8.023081 2.833330 7.094512 2.175371 2.825762 1.109835 4.261199 2.185008 5.300625 2.853396 6.720142 3.759256 7.719919 4.430190 8.385978 3.090399 2.511475 2.604356 3.164061 1.781675 0.000000 8.973047 10.820228 6.359664 7.205721 8.446641 5.317163 7.341287 3.475786 2.788212 2.179016 4.236213 1.111152 5.235931 2.182050 6.653930 2.815015 8.172082 4.702446 9.046022 5.630047 2.557468 3.104118 3.093667 2.547198 4.432572 4.779575 0.000000 7.981000 10.211034 4.802333 6.197004 8.020308 4.481323 7.094486 2.832986 2.825765 2.175453 4.261224 1.109835 5.300979 2.184919 6.720317 2.853602 7.718017 3.759735 8.383151 4.430914 3.163962 2.604430 2.511791 3.090444 4.779312 4.440264 1.781697 0.000000 4.745356 5.895404 8.956751 11.102783 3.066102 9.467868 2.761470 8.052623 2.827781 4.281297 2.189877 5.310643 1.106879 6.724884 2.169980 7.883340 3.126537 8.862795 4.406051 9.255879 3.118429 2.620101 4.499455 4.799245 3.103403 2.540726 5.440456 5.224137 0.000000 6.327745 6.982381 9.814680 11.621595 4.219669 9.794712 3.448919 8.228528 2.795962 4.225390 2.179314 5.251688 1.108970 6.638059 2.158061 7.786886 4.241049 9.220670 5.635724 9.818541 2.539466 3.145264 4.780306 4.397464 2.539252 3.098435 5.096498 5.474366 1.776577 0.000000 9.801235 11.622101 6.333889 6.982044 9.792332 4.221758 8.228407 3.448987 4.225333 2.795476 5.251153 2.179304 6.637731 1.108959 7.786402 2.158063 9.219206 4.242281 9.816790 5.636927 4.398117 4.780167 3.143956 2.539201 5.095614 5.473554 2.539623 3.098350 7.040351 6.718768 0.000000 8.942644 11.101630 4.752112 5.898495 9.465555 3.068928 8.052599 2.761864 4.281220 2.827952 5.310453 2.189828 6.724815 1.106883 7.883075 2.169986 8.861312 3.128544 9.253826 4.408287 4.799529 4.498916 2.619790 3.119334 5.440128 5.223777 3.103413 2.540221 6.907880 7.040602 1.776642 0.000000 5.820808 5.596663 11.096151 13.157473 3.827193 10.937064 2.102391 9.780296 4.261832 5.285812 2.829892 6.689728 2.192982 7.804566 1.106376 9.191991 3.324380 10.605443 4.500495 11.334903 4.432522 4.808844 5.484269 5.152095 2.597623 3.179820 6.788119 7.065289 3.094222 2.532888 7.688984 7.975560 0.000000 5.270280 4.969827 11.336555 13.498539 2.494255 11.623922 2.084685 10.291832 4.749489 6.078880 3.532896 7.327583 2.180617 8.636016 1.103856 9.913771 2.586084 11.131748 4.075131 11.650622 4.848613 4.936694 6.296598 6.220329 3.801987 3.866402 7.370013 7.471155 2.503978 2.445678 8.707510 8.830964 1.793593 0.000000 11.083425 13.156223 5.824824 5.590593 10.935011 3.826781 9.780778 2.102403 5.286325 4.261752 6.689829 2.830236 7.805097 2.192963 9.192344 1.106384 10.604342 3.324040 11.333205 4.500086 5.152790 5.485364 4.808699 4.431800 6.787512 7.065364 2.597713 3.180892 7.976298 7.689840 2.532513 3.094225 9.270440 9.950943 0.000000 11.322327 13.497118 5.270700 4.966894 11.621450 2.493515 10.291891 2.084583 6.079033 4.749432 7.327450 3.532939 8.636159 2.180652 9.913730 1.103844 11.130196 2.585557 11.648406 4.074624 6.220952 6.296649 4.936166 4.848785 7.369565 7.470785 3.802114 3.866320 8.831145 8.708083 2.446113 2.503720 9.950566 10.787979 1.793601 0.000000 3.863819 3.971032 10.284168 12.724222 3.235907 10.510102 1.021154 9.740562 4.672766 5.437518 3.200609 6.916075 3.066542 7.888100 2.163703 9.350633 2.092099 10.287734 2.550765 10.896165 5.339966 4.934683 5.149263 5.535577 3.357335 2.668570 7.370283 7.095381 3.442014 4.026824 7.938781 7.730595 2.388563 2.968768 9.696204 10.044339 0.000000 10.270208 12.718833 3.868901 3.966500 10.506270 3.235929 9.739675 1.021153 5.436214 4.671781 6.914955 3.199284 7.887173 3.065997 9.349653 2.163657 10.284982 2.092107 10.892649 2.550801 5.533687 5.148305 4.934546 5.338772 7.368717 7.094668 3.354993 2.667642 7.729809 7.938018 4.026257 3.441858 9.694932 10.043471 2.388792 2.968841 9.743757 0.000000 2.408569 2.405886 10.653944 13.391429 3.382224 11.376069 2.546140 10.857143 6.310409 6.985131 5.035004 8.363779 4.854985 9.264485 4.023398 10.684702 2.232390 11.187920 1.098540 11.597736 7.120530 6.279709 6.446565 7.265258 5.403781 4.234834 8.974202 8.333509 4.809107 5.888704 9.464465 8.905905 4.471047 4.484141 11.172226 11.350108 2.206351 10.860517 0.000000 10.637660 13.381640 2.408391 2.405990 11.369742 3.382315 10.854164 2.546125 6.982018 6.308405 8.361044 5.032657 9.261613 4.854084 10.681789 4.023389 11.182772 2.232438 11.591598 1.098535 7.261473 6.443146 6.278722 7.118856 8.971417 8.331253 5.400570 4.232044 8.902923 9.461795 5.888082 4.808506 11.169170 11.347320 4.471349 4.484497 10.858508 2.206172 11.604920 0.000000 C12H20Cl4N2O2 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 0 345.95259999999985 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,19,20,17,18,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:11.3,12.3,19.1,20.1/rA:40ClClClClO1O1NNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s7s13;s8s14;s5s7;s6s8;s1s2s17;s3s4s18;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3407372 0.0494219 0.0445368 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= 15576 NPrTT= 74396 LenC2= 10896 LenP2D= 32106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.57D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2567.73987291860 -2566.38022035214 1.359652566463 -2567.66607962941 -1.285859277267 -2568.17789316307 -0.511813533659 -2568.18442807888 -0.006534915808 -2568.19400642081 -0.009578341937 -2568.19459473222 -0.000588311403 -2568.19574573344 -0.001151001223 -2568.19595172372 -0.000205990284 -2568.19596754483 -0.000015821108 -2568.19612692476 -0.000159379934 -2568.19612801308 -0.000001088314 -2568.19612718214 0.000000830942 -2568.19612840945 -0.000001227311 -2568.19612852127 -0.000000111821 -2568.19612852358 -0.000000002308 -2568.19612852368 -0.000000000104 -2568.19612852364 0.000000000040 -2568.19612852 18 2.559460741491e+03 -9.873287509233e+03 2.843976343463e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 402652508 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= 580000000 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= 1.68D-14 1.00D-09 XBig12= 2.43D+02 4.81D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.15D+02 2.28D+00. 120 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 3.72D-01 7.95D-02. 120 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 2.70D-04 1.54D-03. 66 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 6.54D-08 1.83D-05. 6 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 6.56D-12 2.34D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.17D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 555 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.920 0.006 190.785 -1.006 0.036 145.449 328.928 0.027 310.287 -14.800 0.101 288.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3182.300S 2017-04-22T08:32:10.000+02:00 -100.71658 -100.71657 -100.71638 -100.71634 -18.75508 -18.75506 -14.05572 -14.05571 -10.03360 -10.03358 -10.03020 -10.03018 -9.95176 -9.95174 -9.90913 -9.90912 -9.90787 -9.90786 -9.90419 -9.90410 -9.19514 -9.19514 -9.19495 -9.19492 -7.02160 -7.02160 -7.02148 -7.02144 -7.00729 -7.00728 -7.00707 -7.00703 -7.00640 -7.00639 -7.00615 -7.00611 -0.97275 -0.97273 -0.87054 -0.87053 -0.82577 -0.82576 -0.75675 -0.75673 -0.74895 -0.73110 -0.70366 -0.67426 -0.64771 -0.62685 -0.59795 -0.56946 -0.56396 -0.55135 -0.52980 -0.52956 -0.49752 -0.49706 -0.46193 -0.46038 -0.43880 -0.42904 -0.42825 -0.41750 -0.41158 -0.40812 -0.40340 -0.39447 -0.39443 -0.38112 -0.36983 -0.36933 -0.35783 -0.35476 -0.35104 -0.33356 -0.33329 -0.32062 -0.31032 -0.30041 -0.29882 -0.29404 -0.29390 -0.29160 -0.28715 -0.28050 -0.27897 -0.27411 -0.27408 -0.27117 -0.27106 -0.23991 -0.23840 -0.22677 -0.22663 -0.08103 -0.08089 -0.06814 -0.06812 0.01772 0.01822 0.02606 0.02644 0.06695 0.07816 0.07867 0.08479 0.09051 0.09263 0.09676 0.10256 0.10383 0.11111 0.12162 0.12668 0.13613 0.13861 0.14501 0.14836 0.16067 0.16293 0.17102 0.17305 0.17472 0.17752 0.17780 0.19273 0.20349 0.20937 0.21797 0.22460 0.22594 0.23938 0.24135 0.24800 0.25668 0.25878 0.27439 0.27787 0.28416 0.29013 0.29895 0.29925 0.30473 0.30576 0.32144 0.32325 0.33252 0.33615 0.34388 0.35216 0.35826 0.35918 0.36476 0.37930 0.39058 0.39812 0.41382 0.42751 0.43400 0.43588 0.44488 0.45628 0.47036 0.47088 0.47885 0.48489 0.49821 0.50519 0.52018 0.53162 0.55598 0.57443 0.57641 0.57788 0.58553 0.60148 0.60195 0.61894 0.62689 0.66227 0.66276 0.68997 0.69450 0.69465 0.70891 0.71117 0.71143 0.72519 0.72553 0.73497 0.75866 0.78261 0.78666 0.79808 0.79822 0.82530 0.83431 0.87127 0.87420 0.88005 0.91551 0.91814 0.92326 0.94050 0.94626 0.95480 0.96077 0.96921 0.97515 0.98100 0.99806 1.00124 1.00601 1.03493 1.05753 1.07470 1.10259 1.10461 1.11181 1.11954 1.14638 1.15782 1.15869 1.17945 1.18749 1.21884 1.23315 1.26266 1.29026 1.38184 1.42276 1.42893 1.50538 1.68105 1.68219 5.85890 5.85895 5.87498 5.87509 5.88216 5.88222 5.88771 5.88775 5.89570 5.89573 5.90514 5.90515 8.59872 8.59926 8.66996 8.67002 22.35739 22.35863 22.46112 22.51893 22.51907 22.52246 22.55872 22.59240 22.62593 22.65006 22.66565 22.67392 31.44295 31.44318 41.53568 41.53575 217.47362 217.47426 217.54295 217.54301 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 Cl Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.044744 0.053415 0.045113 0.053096 -0.214680 -0.214679 -0.360481 -0.360538 -0.372838 -0.372776 -0.377579 -0.377695 -0.367466 -0.367353 -0.402398 -0.402420 0.391834 0.391790 -0.712056 -0.712019 0.189346 0.201786 0.201761 0.189348 0.186721 0.200304 0.186758 0.200286 0.238431 0.205134 0.205141 0.238336 0.215384 0.262190 0.215434 0.262222 0.305725 0.305714 0.312486 0.312481 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 Cl Cl Cl Cl O O N N C C C C C C C C C C C C 0.044744 0.053415 0.045113 0.053096 -0.214680 -0.214679 -0.054757 -0.054824 0.018293 0.018333 0.009446 0.009349 0.076098 0.076124 0.075176 0.075236 0.391834 0.391790 -0.399570 -0.399539 0.00000 -6.86435666e-03 2.71859727e+00 -1.76077696e-03 2.27919595e+02 6.10109639e-03 1.90785464e+02 -1.00577501e+00 3.63418298e-02 1.45448595e+02 -11.3066 -5.0935 -0.0019 0.0008 0.0022 2.0252 5.8572 10.1420 10.5438 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 5.3344 9.6246 10.5049 12.2662 17.8786 22.8016 23.9300 48.8802 49.0462 66.8360 97.0230 110.5338 132.4466 137.9492 140.4882 176.1855 191.4522 206.2562 207.6496 216.1386 219.6566 234.9107 261.3904 307.7200 314.2547 351.0525 352.4406 417.1082 423.0722 497.3084 497.4997 540.9152 542.7955 621.0532 621.3706 666.0695 667.3926 709.7296 709.7903 720.9882 736.1589 756.2796 757.6574 768.6943 814.3773 846.0019 873.8766 900.6649 905.1668 937.9092 965.5366 1002.9542 1018.3900 1036.0796 1061.4417 1075.0158 1083.2883 1088.7594 1105.8480 1129.4122 1146.7586 1163.8162 1165.8725 1186.1854 1186.4411 1210.6816 1219.9731 1246.0585 1263.5841 1268.9378 1276.8643 1280.4170 1284.9907 1294.7074 1296.6491 1301.6130 1326.6183 1347.4988 1351.2491 1353.5667 1365.6516 1367.3799 1448.3410 1448.5757 1456.4610 1457.5976 1461.6838 1463.8263 1474.9926 1479.6045 1480.8948 1484.5397 1640.8694 1640.9626 2946.5383 2948.1208 2953.6162 2962.2100 2979.8499 2980.0443 2986.3032 2992.6045 3003.8174 3004.4951 3010.2922 3032.3966 3049.2161 3051.5838 3079.2935 3079.3666 3103.5150 3103.5358 3553.7929 3553.8142 9.4588 17.7090 14.8324 11.5556 12.7949 9.8880 5.6309 1.7727 4.6295 4.1821 3.9284 2.6707 2.7846 2.4745 3.2491 6.2755 5.7507 5.1807 6.3104 8.8870 5.8853 4.8421 6.2608 5.2086 5.2529 2.9783 5.0496 2.9827 3.5600 1.5374 1.5642 1.6697 1.8029 9.3189 9.5689 4.7779 4.9036 4.0075 3.8864 1.1438 1.3159 5.4385 7.9418 1.5971 1.8130 2.0565 1.8776 3.0516 3.2428 2.2911 2.2310 1.5891 3.0329 3.4947 2.8280 2.6625 2.1880 2.3090 3.0817 1.9422 1.5784 1.6313 1.6796 1.0664 1.0660 1.2899 1.4060 1.2861 1.2837 1.3586 1.6704 1.3976 1.0986 1.1839 1.1060 1.2117 1.2874 1.4107 1.4069 1.5822 1.3492 1.3923 1.1190 1.1169 1.0842 1.0748 1.0634 1.0928 1.1197 1.6184 1.6291 1.1251 7.7949 7.8241 1.0586 1.0592 1.0592 1.0599 1.0666 1.0637 1.0901 1.0960 1.0671 1.0637 1.0977 1.1031 1.1004 1.1011 1.1030 1.1029 1.0892 1.0892 1.0782 1.0782 0.0002 0.0010 0.0010 0.0010 0.0024 0.0030 0.0019 0.0025 0.0066 0.0110 0.0218 0.0192 0.0288 0.0277 0.0378 0.1148 0.1242 0.1299 0.1603 0.2446 0.1673 0.1574 0.2520 0.2906 0.3056 0.2163 0.3696 0.3057 0.3754 0.2240 0.2281 0.2878 0.3130 2.1177 2.1768 1.2489 1.2868 1.1893 1.1536 0.3503 0.4202 1.8327 2.6860 0.5560 0.7084 0.8672 0.8448 1.4585 1.5654 1.1874 1.2254 0.9418 1.8533 2.2103 1.8772 1.8129 1.5128 1.6126 2.2204 1.4596 1.2229 1.3018 1.3451 0.8841 0.8841 1.1139 1.2329 1.1765 1.2076 1.2889 1.6046 1.3500 1.0688 1.1692 1.0956 1.2095 1.3349 1.5092 1.5135 1.7079 1.4825 1.5337 1.3830 1.3809 1.3550 1.3454 1.3386 1.3797 1.4353 2.0875 2.1050 1.4610 12.3654 12.4132 5.4150 5.4237 5.4444 5.4793 5.5803 5.5654 5.7280 5.7831 5.6729 5.6571 5.8605 5.9763 6.0279 6.0411 6.1618 6.1620 6.1813 6.1814 8.0232 8.0233 0.3683 2.1285 1.8040 0.8163 8.1625 0.0109 2.2399 0.0654 0.0525 1.5589 0.9747 0.2557 1.7896 1.5360 1.3447 3.6256 0.9115 2.5305 0.3014 1.5262 1.6424 0.0124 4.2880 6.5091 1.6192 1.3679 8.8819 4.8758 10.9935 118.7217 20.4846 16.9791 123.2141 155.8601 35.5383 8.9786 11.6655 16.6852 50.6205 5.2171 7.5506 16.1950 70.2341 1.2581 6.7971 5.3310 2.4858 2.6461 0.7149 2.4714 2.8606 0.0117 0.1739 6.6259 10.0355 1.4132 0.9019 9.7240 1.0909 13.4642 0.1470 48.0351 86.1874 11.6887 8.6784 0.0027 4.7422 20.4647 0.2474 7.9028 13.1161 11.7885 7.0498 3.2030 0.3335 40.9265 5.6980 1.0990 0.3392 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