Gaussian 09 GINC-KIMIK2019 CBGUSER 000107734 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 403.7309999999999 0 1 AuxInfo=1/0/N:18,11,14,15,12,13,17,16,10,9,3,4,1,2,7,8,5,6/E:(3,4)(5,6)(11,12)(13,14)(15,16)(17,18)/rA:28ClClClClClClClClCCCCCCCCCCHHHHHHHHHH/rB:;;;;;;;;s9;s10;s1s9;s2s9;s3s11s12;s4s11s13;s5s6s9;s7s8s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5004.inp" -scrdir="/scratch/" chk=000107734.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000107734 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 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 18 18 18 12 13 14 15 16 16 17 17 10 12 13 16 11 17 18 14 15 19 14 20 15 21 22 23 24 25 26 27 28 1.7838 1.7818 1.7781 1.7818 1.7776 1.7776 1.7691 1.7692 1.5727 1.5778 1.5742 1.5211 1.5674 1.5459 1.5462 1.5571 1.5587 1.0931 1.5462 1.092 1.5428 1.0934 1.0936 1.0914 1.087 1.0855 1.0889 1.0895 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 12 12 13 9 9 9 11 11 17 10 10 10 14 14 15 1 1 1 9 9 14 2 2 2 9 9 15 3 3 3 11 11 12 4 4 4 11 11 13 5 5 5 6 6 9 7 7 7 8 8 10 10 10 10 26 26 27 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 17 17 17 18 18 18 18 18 18 12 13 16 13 16 16 11 17 18 17 18 18 14 15 19 15 19 19 9 14 20 14 20 20 9 15 21 15 21 21 11 12 22 12 22 22 11 13 23 13 23 23 6 9 24 9 24 24 8 10 25 10 25 25 26 27 28 27 28 28 103.8698 100.3156 115.958 107.287 115.842 112.0445 91.4587 115.8814 116.4091 115.2985 114.5963 103.6772 101.0564 104.7034 115.8939 108.1083 111.7165 114.2455 115.6543 111.5451 103.9643 102.7754 111.7609 111.3803 115.4335 112.4437 103.7698 102.696 110.5808 112.202 115.1226 112.8843 104.3076 102.5431 109.7737 112.455 112.7717 112.6128 104.323 102.8088 112.4343 112.1773 110.0225 110.2086 103.6206 110.2184 109.0494 113.5214 110.8074 109.4587 105.2242 109.4676 106.253 115.5279 114.1143 118.1452 110.2695 104.386 102.6786 105.8246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 12 12 12 13 13 13 16 16 16 10 10 10 13 13 13 16 16 16 10 10 10 12 12 12 16 16 16 10 10 10 12 12 12 13 13 13 9 9 9 17 17 17 18 18 18 9 9 9 11 11 11 18 18 18 9 9 9 11 11 11 17 17 17 10 10 10 15 15 15 19 19 19 10 10 10 14 14 14 19 19 19 1 1 1 9 9 9 20 20 20 2 2 2 9 9 9 21 21 21 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 17 18 11 17 18 11 17 18 1 14 20 1 14 20 1 14 20 2 15 21 2 15 21 2 15 21 5 6 24 5 6 24 5 6 24 14 15 19 14 15 19 14 15 19 7 8 25 7 8 25 7 8 25 26 27 28 26 27 28 26 27 28 3 12 22 3 12 22 3 12 22 4 13 23 4 13 23 4 13 23 3 11 22 3 11 22 3 11 22 4 11 23 4 11 23 4 11 23 -52.7829 -171.9581 65.7404 58.0751 -61.1001 176.5984 178.9327 59.7575 -62.544 -93.6963 28.0822 147.6204 160.6383 -77.5832 41.955 34.6594 156.4379 -84.0239 -166.7128 -43.9968 75.8937 -58.5434 64.1726 -175.9369 69.6662 -167.6178 -47.7273 -173.5167 64.8572 -57.8016 64.3413 -57.2848 -179.9436 -59.1861 179.1878 56.529 58.9185 -53.334 179.8452 178.5887 66.3362 -60.4845 -61.1463 -173.3988 59.7805 -74.074 164.2928 44.4396 -179.1808 59.1859 -60.6673 54.7448 -66.8885 173.2583 -46.2812 76.9605 -161.22 58.7048 -178.0535 -56.2341 -174.7761 -51.5344 70.285 -167.6279 -44.6489 75.0735 -57.9951 64.9838 -175.2937 68.5385 -168.4826 -48.7601 -92.9947 28.5448 149.3867 159.8831 -78.5774 42.2646 34.8373 156.3768 -82.7812 -101.2673 134.2606 16.4233 134.2053 9.7332 -108.1042 14.403 -110.0691 132.0935 -104.2407 134.1118 13.0939 131.0536 9.4061 -111.6118 12.2937 -109.3539 129.6283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 12880 NPrTT= 58370 LenC2= 10870 LenP2D= 32115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.15D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00374 0.00631 0.01035 0.01469 0.02394 0.02500 0.02760 0.03465 0.03591 0.04093 0.04485 0.04708 0.04807 0.04931 0.05234 0.05319 0.05350 0.05481 0.05586 0.05996 0.06168 0.06458 0.06620 0.06935 0.07287 0.07471 0.07746 0.07809 0.07929 0.08484 0.09262 0.10056 0.10625 0.11742 0.12140 0.13306 0.14483 0.15501 0.15732 0.16049 0.16073 0.16135 0.16860 0.18649 0.20098 0.21579 0.22513 0.23126 0.24307 0.24794 0.25124 0.25570 0.26399 0.26654 0.27197 0.27390 0.27794 0.27800 0.27976 0.28090 0.28130 0.28319 0.28535 0.30395 0.31862 0.33012 0.34173 0.34391 0.34441 0.34543 0.34657 0.34720 0.34767 0.35072 0.35165 0.35727 0.40614 RFO step: Lambda=-1.84279256D-07. 1 2 0.00096016 0.00000052 0.00000042 0.00000009 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.55565 3.55964 3.56135 3.57732 3.54010 3.53634 3.54528 3.54849 3.08903 2.97750 3.01139 2.90504 2.99900 2.92998 2.92877 2.93006 2.91709 2.07472 2.92725 2.07790 2.92779 2.07949 2.07238 2.07522 2.07366 2.06878 2.07784 2.08038 2.08624 1.78855 1.71736 2.07843 1.81887 2.06785 1.94514 1.61361 2.02259 2.01726 1.90686 1.96945 1.91458 1.74153 1.83617 2.01307 1.85819 1.98319 2.00550 2.05026 1.92352 1.79486 1.81279 1.91466 1.97366 2.05043 1.90187 1.79930 1.81788 1.92559 1.97431 1.98167 1.96280 1.80600 1.81742 1.94242 1.95829 1.99116 1.95692 1.79327 1.81374 1.95170 1.96267 1.87190 1.95666 1.84146 2.01313 1.82065 1.94717 1.88923 1.98358 1.83203 1.91958 1.80425 2.02249 1.96605 1.92897 1.90879 1.86784 1.90482 1.88534 -0.88802 -2.85693 1.15096 0.97372 -0.99519 3.01270 3.07398 1.10507 -1.17022 -1.68706 0.44160 2.55611 2.81341 -1.34111 0.77340 0.64031 2.76897 -1.39970 -2.84890 -0.74399 1.37987 -1.01233 1.09259 -3.06674 1.23746 -2.94081 -0.81696 3.02071 0.87160 -1.20141 0.82750 -1.32161 2.88856 -1.28226 2.85181 0.77880 1.01387 -0.90909 -3.13795 3.08287 1.15990 -1.06896 -1.06556 -2.98853 1.06580 -1.16964 2.99245 0.95487 -2.96216 1.19993 -0.83765 1.15368 -0.96741 -3.00499 -0.44702 1.64139 -2.56839 1.37969 -2.81509 -0.74168 -2.77307 -0.68467 1.38874 -2.94229 -0.80177 1.31158 -1.03680 1.10372 -3.06612 1.18835 -2.95430 -0.84096 -1.65149 0.48473 2.60602 2.79380 -1.35316 0.76813 0.58194 2.71816 -1.44374 -1.71238 2.41794 0.31522 2.36003 0.20716 -1.89555 0.28555 -1.86732 2.31315 -1.74555 2.37895 0.26500 2.33585 0.17717 -1.93679 0.24462 -1.91406 2.25517 0.00003 0.00001 0.00001 0.00007 0.00003 -0.00005 -0.00014 0.00011 -0.00004 -0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00015 0.00014 0.00003 -0.00015 0.00002 0.00009 0.00026 -0.00019 0.00005 -0.00005 0.00006 -0.00008 -0.00012 0.00005 -0.00008 0.00005 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00003 0.00009 0.00000 0.00002 0.00012 0.00004 -0.00012 -0.00004 -0.00003 -0.00010 0.00002 0.00000 0.00010 -0.00004 0.00001 0.00001 0.00003 0.00000 0.00002 0.00007 -0.00015 0.00001 0.00006 0.00005 -0.00006 -0.00006 0.00000 0.00005 0.00000 -0.00003 -0.00007 0.00000 0.00005 0.00005 -0.00001 0.00008 0.00003 -0.00004 -0.00012 0.00011 0.00002 -0.00001 -0.00005 -0.00010 0.00003 -0.00007 0.00005 -0.00015 0.00000 0.00013 0.00003 -0.00001 0.00014 -0.00001 -0.00004 -0.00013 0.00005 0.00009 0.00018 0.00006 0.00004 0.00013 0.00002 -0.00001 0.00008 -0.00003 -0.00038 -0.00032 -0.00045 -0.00034 -0.00027 -0.00040 -0.00037 -0.00030 -0.00043 -0.00012 -0.00008 -0.00015 -0.00014 -0.00010 -0.00017 -0.00005 -0.00001 -0.00008 0.00005 -0.00007 0.00007 -0.00001 -0.00013 0.00001 -0.00003 -0.00015 -0.00001 0.00013 0.00005 0.00001 0.00024 0.00016 0.00012 0.00009 0.00001 -0.00003 0.00030 0.00035 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-0.00114 -0.00070 -0.00081 -0.00097 0.00001 -0.00019 0.00001 -0.00002 -0.00022 -0.00002 -0.00032 -0.00052 -0.00032 0.00034 0.00021 0.00014 0.00026 0.00014 0.00007 0.00031 0.00018 0.00011 0.00099 0.00078 0.00123 0.00097 0.00076 0.00121 0.00093 0.00073 0.00117 -0.00020 -0.00016 -0.00013 -0.00017 -0.00013 -0.00010 -0.00010 -0.00006 -0.00003 -0.00119 -0.00110 -0.00113 -0.00124 -0.00116 -0.00119 -0.00105 -0.00097 -0.00100 -0.00096 -0.00093 -0.00073 -0.00073 -0.00070 -0.00050 -0.00088 -0.00085 -0.00065 0.00141 0.00130 0.00135 0.00152 0.00141 0.00145 0.00109 0.00098 0.00103 0.00135 0.00133 0.00104 0.00123 0.00120 0.00091 0.00125 0.00123 0.00094 3.55578 3.55965 3.56137 3.57760 3.54021 3.53618 3.54479 3.54888 3.08900 2.97756 3.01146 2.90513 2.99897 2.93001 2.92867 2.93000 2.91715 2.07471 2.92716 2.07785 2.92779 2.07947 2.07240 2.07515 2.07365 2.06876 2.07778 2.08038 2.08619 1.78868 1.71702 2.07830 1.81895 2.06781 1.94539 1.61363 2.02250 2.01728 1.90693 1.96944 1.91458 1.74126 1.83615 2.01311 1.85840 1.98316 2.00554 2.05022 1.92342 1.79459 1.81277 1.91496 1.97380 2.05068 1.90178 1.79931 1.81769 1.92571 1.97422 1.98180 1.96289 1.80589 1.81727 1.94244 1.95833 1.99115 1.95692 1.79299 1.81378 1.95189 1.96273 1.87201 1.95686 1.84141 2.01300 1.82063 1.94706 1.88928 1.98382 1.83209 1.91953 1.80396 2.02243 1.96603 1.92900 1.90854 1.86786 1.90491 1.88547 -0.88753 -2.85650 1.15146 0.97424 -0.99473 3.01323 3.07451 1.10554 -1.16968 -1.68809 0.44041 2.55523 2.81268 -1.34200 0.77282 0.63920 2.76770 -1.40066 -2.84983 -0.74503 1.37867 -1.01319 1.09161 -3.06788 1.23676 -2.94162 -0.81793 3.02072 0.87141 -1.20140 0.82748 -1.32184 2.88854 -1.28258 2.85129 0.77848 1.01421 -0.90888 -3.13781 3.08313 1.16004 -1.06889 -1.06526 -2.98835 1.06591 -1.16865 2.99324 0.95610 -2.96119 1.20070 -0.83644 1.15461 -0.96668 -3.00382 -0.44722 1.64122 -2.56852 1.37952 -2.81522 -0.74178 -2.77317 -0.68472 1.38872 -2.94348 -0.80287 1.31044 -1.03804 1.10257 -3.06731 1.18730 -2.95527 -0.84196 -1.65245 0.48380 2.60530 2.79307 -1.35386 0.76763 0.58105 2.71731 -1.44439 -1.71097 2.41924 0.31657 2.36155 0.20857 -1.89410 0.28664 -1.86634 2.31418 -1.74420 2.38028 0.26603 2.33708 0.17837 -1.93588 0.24588 -1.91283 2.25611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000019 0.005230 0.000960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.873499e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 18 18 18 12 13 14 15 16 16 17 17 10 12 13 16 11 17 18 14 15 19 14 20 15 21 22 23 24 25 26 27 28 1.8816 1.8837 1.8846 1.893 1.8733 1.8714 1.8761 1.8778 1.6346 1.5756 1.5936 1.5373 1.587 1.5505 1.5498 1.5505 1.5437 1.0979 1.549 1.0996 1.5493 1.1004 1.0967 1.0982 1.0973 1.0948 1.0995 1.1009 1.104 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 12 12 13 9 9 9 11 11 17 10 10 10 14 14 15 1 1 1 9 9 14 2 2 2 9 9 15 3 3 3 11 11 12 4 4 4 11 11 13 5 5 5 6 6 9 7 7 7 8 8 10 10 10 10 26 26 27 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 17 17 17 18 18 18 18 18 18 12 13 16 13 16 16 11 17 18 17 18 18 14 15 19 15 19 19 9 14 20 14 20 20 9 15 21 15 21 21 11 12 22 12 22 22 11 13 23 13 23 23 6 9 24 9 24 24 8 10 25 10 25 25 26 27 28 27 28 28 102.4763 98.3973 119.0851 104.2134 118.4793 111.4481 92.4532 115.886 115.5803 109.2552 112.8414 109.6972 99.7825 105.2045 115.3403 106.4666 113.6284 114.9069 117.471 110.2097 102.8381 103.8651 109.702 113.0824 117.4813 108.9691 103.0921 104.1571 110.3281 113.1193 113.5415 112.46 103.4764 104.1306 111.2922 112.2016 114.0849 112.1231 102.7468 103.9197 111.8242 112.4529 107.2521 112.1085 105.5079 115.3441 104.3154 111.5646 108.2447 113.6509 104.9676 109.9837 103.3758 115.8799 112.6463 110.5217 109.3653 107.0193 109.1381 108.0219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 12 12 12 13 13 13 16 16 16 10 10 10 13 13 13 16 16 16 10 10 10 12 12 12 16 16 16 10 10 10 12 12 12 13 13 13 9 9 9 17 17 17 18 18 18 9 9 9 11 11 11 18 18 18 9 9 9 11 11 11 17 17 17 10 10 10 15 15 15 19 19 19 10 10 10 14 14 14 19 19 19 1 1 1 9 9 9 20 20 20 2 2 2 9 9 9 21 21 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 11 17 18 11 17 18 11 17 18 1 14 20 1 14 20 1 14 20 2 15 21 2 15 21 2 15 21 5 6 24 5 6 24 5 6 24 14 15 19 14 15 19 14 15 19 7 8 25 7 8 25 7 8 25 26 27 28 26 27 28 26 27 28 3 12 22 3 12 22 3 12 22 4 13 23 4 13 23 4 13 23 3 11 22 3 11 22 3 11 22 4 11 23 4 11 23 4 11 -50.8799 -163.6902 65.9452 55.7901 -57.0202 172.6152 176.126 63.3157 -67.0489 -96.6616 25.3018 146.4543 161.1965 -76.8402 44.3124 36.6871 158.6505 -80.197 -163.2302 -42.6273 79.0605 -58.002 62.6008 -175.7114 70.9011 -168.496 -46.8082 173.074 49.9391 -68.836 47.412 -75.7229 165.502 -73.4682 163.3969 44.6218 58.0906 -52.087 -179.7913 176.6352 66.4576 -61.2467 -61.0523 -171.23 61.0657 -67.0153 171.455 54.7102 -169.7191 68.7512 -47.9936 66.101 -55.4286 -172.1734 -25.6121 94.0447 -147.1577 79.0505 -161.2928 -42.4951 -158.8854 -39.2286 79.569 -168.581 -45.9378 75.1478 -59.4045 63.2387 -175.6757 68.0877 -169.2691 -48.1835 -94.6235 27.7731 149.3141 160.0728 -77.5306 44.0104 33.3425 155.7391 -82.7199 -98.1122 138.5375 18.0609 135.2197 11.8694 -108.6072 16.3607 -106.9896 132.5338 -100.0126 136.3039 15.1831 133.8343 10.1509 -110.9699 14.0158 -109.6677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 403.7309999999999 AuxInfo=1/0/N:18,11,14,15,12,13,17,16,10,9,3,4,1,2,7,8,5,6/E:(3,4)(5,6)(11,12)(13,14)(15,16)(17,18)/rA:28ClClClClClClClClCCCCCCCCCCHHHHHHHHHH/rB:;;;;;;;;s9;s10;s1s9;s2s9;s3s11s12;s4s11s13;s5s6s9;s7s8s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.662611 0.000000 3.855696 4.400358 0.000000 6.317802 3.899702 4.618651 0.000000 3.688205 2.924444 5.786312 5.877282 0.000000 2.705987 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97457 1.01026 1.08736 0.92168 1.79428 1.79969 1.79471 0.22798 0.22746 0.22803 0.81682 0.88559 0.82118 0.76116 0.83144 0.78265 0.74383 1.22402 0.97452 1.01023 1.08860 0.92382 1.79321 1.79854 1.79673 0.22787 0.22763 0.22764 0.80481 0.87074 0.84894 0.72319 0.83111 0.81520 0.74382 1.22404 0.97429 1.01063 1.08577 0.92705 1.80214 1.78334 1.80305 0.22725 0.22865 0.22712 0.91706 0.67960 0.92894 0.93919 0.52081 0.94298 0.74382 1.22404 0.97420 1.01090 1.08616 0.92245 1.78660 1.80288 1.79907 0.22841 0.22709 0.22751 0.72099 0.92717 0.87802 0.58503 0.93891 0.87094 0.74384 1.22400 0.97457 1.01056 1.08801 0.91375 1.79062 1.80221 1.79565 0.22821 0.22707 0.22770 0.77081 0.91971 0.83555 0.66771 0.89342 0.77511 0.74385 1.22399 0.97479 1.00998 1.08851 0.91310 1.80074 1.79660 1.79133 0.22710 0.22800 0.22790 0.90239 0.84352 0.78234 0.88088 0.79909 0.64927 0.74384 1.22401 0.97455 1.01035 1.08811 0.91600 1.80166 1.78378 1.80317 0.22689 0.22869 0.22694 0.91496 0.68463 0.93249 0.89145 0.51315 0.92783 0.74384 1.22402 0.97441 1.01076 1.08934 0.91103 1.78721 1.80261 1.79857 0.22841 0.22690 0.22732 0.72800 0.92636 0.87417 0.59471 0.91492 0.82336 1.17439 0.81379 0.71353 0.50228 0.85577 0.85701 0.84877 -0.04084 -0.14796 -0.06541 1.17440 0.81383 0.71638 0.50262 0.83046 0.86167 0.87010 -0.05418 -0.00849 -0.07526 1.17437 0.81392 0.72186 0.59074 0.90842 0.83718 0.85976 0.22898 0.00546 0.02148 1.17439 0.81387 0.71127 0.79651 0.86315 0.87854 0.84556 0.12629 0.20468 0.10121 1.17441 0.81385 0.71218 0.80573 0.83160 0.86694 0.88658 0.16311 0.18968 0.19529 1.17439 0.81388 0.71745 0.76482 0.87560 0.75322 0.96234 0.09181 0.05053 0.33447 1.17438 0.81390 0.71652 0.75620 0.77296 0.96574 0.85742 0.03785 0.28320 0.07884 1.17441 0.81380 0.70745 1.02404 0.84339 0.89950 0.84447 0.23146 0.16479 0.18831 1.17441 0.81378 0.70949 0.98155 0.82668 0.79562 0.96488 0.12161 0.15267 0.33004 1.17414 0.81421 0.71462 0.71980 0.94804 0.93398 0.86477 0.22963 0.23179 0.15677 0.51520 0.14511 0.50813 0.13287 0.51411 0.12066 0.51281 0.11391 0.50928 0.13764 0.50967 0.11869 0.51501 0.09618 0.51557 0.22422 0.50823 0.21567 0.51078 0.23717 -1.6654 -0.0179 0.6095 1.7735 -173.9506 -168.8040 -160.4599 -1.2331 -1.3970 -0.5457 -6.2124 -1.0658 7.2783 -1.2331 -1.3970 -0.5457 -25.7328 -21.3061 40.7624 -5.5131 -18.9269 11.6974 -20.1262 7.6875 8.2656 9.6450 -3557.3833 -3118.0567 -1956.6795 -7.9448 -38.8643 -5.1732 19.6547 -18.6149 -5.1332 -1143.6855 -905.4770 -859.8866 10.9871 -13.1663 1.4620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.7309999999999 AuxInfo=1/0/N:18,11,14,15,12,13,17,16,10,9,3,4,1,2,7,8,5,6/E:(3,4)(5,6)(11,12)(13,14)(15,16)(17,18)/rA:28ClClClClClClClClCCCCCCCCCCHHHHHHHHHH/rB:;;;;;;;;s9;s10;s1s9;s2s9;s3s11s12;s4s11s13;s5s6s9;s7s8s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.804575 0.000000 3.942040 4.395408 0.000000 6.527855 3.949425 4.689864 0.000000 3.570820 3.307296 5.877843 6.273175 0.000000 3.382110 5.349964 6.398956 6.619374 3.015088 0.000000 5.814839 5.650814 6.988671 4.867806 5.087910 3.495728 0.000000 6.375143 6.391465 6.047787 3.854677 6.950361 5.498996 3.041643 0.000000 2.959404 2.976248 4.019942 4.031038 2.835555 2.885835 3.499010 4.342114 0.000000 3.711358 4.228583 4.165073 3.636599 4.381608 3.406817 2.873587 2.814255 1.634645 0.000000 4.000211 3.961546 2.879237 2.889897 5.087890 4.773766 4.272411 3.288890 2.326527 1.587004 0.000000 1.881570 3.246715 2.860371 4.697762 3.261762 3.628916 4.945992 5.245707 1.575623 2.503495 2.444655 0.000000 4.253493 1.883679 4.033022 2.862351 3.424621 4.289556 3.981927 4.534264 1.593561 2.443833 2.435968 2.501004 0.000000 2.820207 4.035979 1.884584 4.198018 4.767116 4.670569 5.254700 4.622979 2.460051 2.399764 1.550519 1.549034 3.009475 0.000000 4.691769 2.801064 3.175683 1.893038 4.825194 5.307819 4.589922 4.044700 2.479425 2.487257 1.543657 2.836281 1.549321 2.478685 0.000000 3.329551 3.524960 5.421817 5.190966 1.873339 1.871351 3.316357 5.158129 1.537283 2.734665 3.817198 2.675036 2.587319 3.880039 3.865351 0.000000 5.190113 4.786553 5.405101 3.288830 5.142524 4.059313 1.876083 1.877779 2.699827 1.550479 2.558412 3.932494 2.917244 3.810588 2.980855 3.379940 0.000000 3.524044 5.568185 4.717309 5.038491 5.049762 3.210477 3.321732 3.112888 2.694776 1.549841 2.613452 3.091860 3.904431 2.876592 3.897519 3.406412 2.534926 0.000000 4.828241 4.921147 3.197708 2.970421 6.173333 5.607335 4.706868 2.930359 3.378797 2.283723 1.097894 3.442117 3.412025 2.230260 2.239583 4.819773 2.885389 2.953132 0.000000 2.380925 2.611808 2.822466 4.881105 3.089408 4.318606 5.703293 6.105596 2.204502 3.414769 3.120288 1.099580 2.575618 2.223544 3.021386 3.098419 4.704086 4.177060 4.122976 0.000000 5.113203 2.387099 5.079327 2.813361 3.705826 4.435360 3.462784 4.399771 2.229067 2.819716 3.134539 3.481877 1.100421 3.985080 2.224899 2.744487 2.704319 4.304700 3.970894 3.609027 0.000000 2.751317 5.087554 2.391151 5.032078 5.375539 4.762646 5.543866 4.717469 3.137264 2.755351 2.200380 2.210424 3.979688 1.096657 3.456379 4.395734 4.195895 2.608779 2.528153 3.029283 4.883779 0.000000 4.881438 2.715782 2.585450 2.388915 5.191868 6.057977 5.670982 5.013281 3.178443 3.417296 2.202097 3.055203 2.214941 2.605504 1.098159 4.565008 4.068916 4.697383 2.757233 2.925152 3.019414 3.638085 0.000000 4.419981 3.718727 6.175398 5.061154 2.410975 2.391985 2.761855 5.038947 2.192586 3.083974 4.250213 3.597613 2.730154 4.645677 4.093596 1.097335 3.201213 3.916404 5.182631 3.961507 2.429730 5.220882 4.904816 0.000000 5.777128 4.353186 5.518516 2.470534 5.281367 4.763037 2.403972 2.382364 2.996283 2.254828 2.784024 4.272597 2.601380 4.170026 2.630600 3.710920 1.094754 3.528879 3.119181 4.838176 2.130388 4.766281 3.705486 3.357102 0.000000 2.606815 5.617754 4.503085 5.730199 4.737126 2.951918 4.130174 4.200922 2.771715 2.218856 3.051109 2.708472 4.197351 2.719356 4.309941 3.366768 3.486171 1.099546 3.531508 3.793924 4.769241 2.262996 4.942432 4.126289 4.407033 0.000000 4.167453 6.163171 5.797103 5.627255 5.245622 2.887194 2.765514 3.162276 3.229438 2.193223 3.545476 3.921421 4.463985 3.935366 4.675703 3.498825 2.627875 1.100891 3.859531 4.978871 4.639814 3.688535 5.575909 3.817260 3.707819 1.769057 0.000000 4.220042 6.250894 4.723899 5.126085 6.083083 4.292357 3.973453 2.830502 3.565458 2.180715 2.718145 3.758714 4.556129 3.078390 4.181093 4.462919 2.934525 1.103993 2.629731 4.824577 4.980768 2.592489 4.913455 4.931745 3.886991 1.795478 1.784038 0.000000 0.2286243 0.2080894 0.1650559 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= 246 247 247 247 247 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 12880 NPrTT= 58370 LenC2= 10737 LenP2D= 31600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.33D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 241 244 246 246 246 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -4066.07624970313 -4066.11042376436 -0.034174061229 -4066.15074685093 -0.040323086566 -4066.16785815140 -0.017111300473 -4066.25162124114 -0.083763089739 -4066.25434104484 -0.002719803702 -4066.25446064964 -0.000119604795 -4066.25447881829 -0.000018168650 -4066.25503478940 -0.000555971111 -4066.25503539990 -0.000000610498 -4066.25503534839 0.000000051508 -4066.25503577892 -0.000000430527 -4066.25503578887 -0.000000009954 -4066.25503578942 -0.000000000546 -4066.25503578944 -0.000000000024 -4066.25503578940 0.000000000044 -4066.25503579 16 4.055731013144e+03 -1.547409236491e+04 4.436195149431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353232. IVT= 230862 IEndB= 230862 NGot= 939524096 MDV= 327475545 LenX= 327475545 LenY= 327405408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.55209532e-01 -7.05356164e-03 2.39792531e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.035069362 -0.018236556 0.038052254 0.016278647 -0.034404014 -0.021385741 0.005154435 -0.038766647 0.001943333 -0.036438271 -0.003654954 -0.018850858 0.043048426 0.003643990 -0.021207612 0.003330012 0.062019893 0.003097273 0.000697263 0.049561122 -0.014603357 -0.040201478 -0.004079844 0.016951215 0.007765207 0.009053041 -0.007839433 0.001088219 0.008045296 0.011779205 -0.005893390 -0.007904257 0.004043987 -0.020426414 -0.009041779 -0.015365295 -0.011115825 0.011256994 0.016738612 -0.010685117 0.030270803 -0.005489066 0.021092907 0.006443958 0.020068355 -0.018383200 -0.012386157 -0.004139735 0.019221920 -0.032034504 -0.013760476 0.001068464 -0.014167068 0.027342298 -0.004389691 -0.001228490 0.000386313 -0.000077764 -0.002678486 -0.006942653 -0.004111003 0.004208554 -0.000767400 0.000563511 0.004126011 0.000929111 0.005336494 -0.003260361 0.003120708 -0.007765653 0.003865902 0.001544191 -0.001387097 -0.006022000 -0.005259821 0.010076779 -0.003723535 -0.000049396 0.000026985 0.001817925 -0.008840565 -0.008943727 -0.002724840 -0.001495447 0.062019893 0.017697336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -4066.32118140247 -4066.32125429661 -0.000072894140 -4066.32125270238 0.000001594231 -4066.32125538239 -0.000002680008 -4066.32123152004 0.000023862350 -4066.32123254849 -0.000001028450 -4066.32123232393 0.000000224564 -4066.32123266157 -0.000000337641 -4066.32123267532 -0.000000013753 -4066.32123267636 -0.000000001035 -4066.32123267635 0.000000000004 -4066.32123267636 -0.000000000003 -4066.32123268 12 4.053969810185e+03 -1.527484571386e+04 4.337455500515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353232. IVT= 230862 IEndB= 230862 NGot= 939524096 MDV= 327475545 LenX= 327475545 LenY= 327405408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 -100.731387 -100.727725 -100.724650 -100.723877 -100.721580 -100.719315 -100.718533 -100.715209 -10.045482 -10.044702 -10.020306 -10.009535 -10.009362 -10.008770 -10.008218 -9.998511 -9.975547 -9.915983 -9.210246 -9.206489 -9.203420 -9.202698 -9.200328 -9.198160 -9.197504 -9.194063 -7.036152 -7.032676 -7.029177 -7.028841 -7.026146 -7.024568 -7.023972 -7.022636 -7.021711 -7.020212 -7.018617 -7.017983 -7.015644 -7.015254 -7.014687 -7.014302 -7.012384 -7.012227 -7.009989 -7.009686 -7.009426 -7.008837 -7.005883 -7.005826 -0.900030 -0.842787 -0.835725 -0.821523 -0.793865 -0.784193 -0.780104 -0.769480 -0.757934 -0.719404 -0.710699 -0.691502 -0.643527 -0.634166 -0.599745 -0.591191 -0.541788 -0.527588 -0.503193 -0.490520 -0.478597 -0.459514 -0.442728 -0.432937 -0.427127 -0.414424 -0.410105 -0.403879 -0.398615 -0.395783 -0.392228 -0.376413 -0.375542 -0.363388 -0.360086 -0.346040 -0.332372 -0.310624 -0.308970 -0.301438 -0.299257 -0.294203 -0.293344 -0.290071 -0.288018 -0.287410 -0.285113 -0.283593 -0.276828 -0.275832 -0.271004 -0.262450 -0.261012 -0.093371 -0.085728 -0.073240 -0.070047 -0.064418 -0.059274 -0.045584 -0.039488 0.043782 0.052365 0.059386 0.065876 0.081542 0.088121 0.097144 0.101810 0.104706 0.112898 0.122802 0.128977 0.136737 0.155177 0.161753 0.170048 0.184978 0.191996 0.198697 0.210858 0.241223 0.247658 0.259676 0.272705 0.275308 0.289680 0.294447 0.315937 0.319886 0.330700 0.333107 0.352069 0.353286 0.362986 0.369940 0.376030 0.396077 0.401216 0.406986 0.415109 0.434893 0.442064 0.450866 0.471794 0.478812 0.503108 0.516100 0.542034 0.554078 0.563646 0.577152 0.584379 0.600720 0.605041 0.623768 0.640319 0.645661 0.652619 0.655612 0.668117 0.673922 0.681539 0.694088 0.704373 0.713127 0.719416 0.730338 0.736464 0.743925 0.751660 0.770784 0.780207 0.814141 0.823536 0.838615 0.842557 0.866761 0.887083 0.911343 0.918353 0.930272 0.958681 0.969355 0.982916 1.016754 1.022969 1.042187 1.047083 1.080997 1.082460 1.104811 1.120439 1.148108 1.167706 1.179711 1.198403 1.216717 1.242936 1.285197 1.316142 1.321525 1.374932 1.473352 5.827540 5.836787 5.856544 5.858362 5.864205 5.872082 5.873982 5.877270 5.885411 5.888169 5.893753 5.895228 5.900562 5.905548 5.909286 5.911217 5.912288 5.917293 5.920020 5.939351 5.942190 5.958688 5.976093 5.992892 8.606410 8.670048 8.708147 8.721343 8.740852 8.753868 8.789353 8.806761 22.344397 22.482582 22.515979 22.531405 22.561689 22.593362 22.610320 22.630075 22.636496 22.654605 217.479828 217.549446 217.595162 217.606438 217.627205 217.645860 217.681831 217.700807 137.016888 137.016933 137.016968 137.016913 137.016970 137.016894 137.016847 137.016921 15.958515 15.959329 15.958108 15.959035 15.957547 15.957516 15.957872 15.959610 15.956071 15.955038 21.398153 21.398268 21.398296 21.398240 21.398360 21.398129 21.397994 21.398194 20.479247 20.479016 20.479696 20.479124 20.479610 20.478596 20.478366 20.496785 20.498063 20.479065 20.497306 20.498141 20.497030 20.497736 20.497375 20.497846 20.497459 20.497618 20.497529 20.498004 20.497166 20.498069 20.497556 20.497558 1.399197 2.217291 2.178992 2.203985 2.658419 2.740199 2.618253 3.140113 3.173464 2.146984 2.185483 2.436135 1.771908 2.087119 1.659284 1.971305 1.378394 1.521994 1.296216 1.433944 1.569479 1.287986 1.428721 1.632008 1.664754 1.998002 1.662514 1.919000 1.568460 1.577881 1.764041 1.639401 1.696842 1.391082 1.557491 1.860894 1.759037 2.288284 2.186473 2.289570 2.217244 2.358126 2.338892 2.397111 2.353532 2.397513 2.413504 2.364824 2.393759 2.471344 2.456219 2.651659 2.517008 2.550267 2.741530 2.739503 2.621008 2.574013 2.425136 2.616973 2.504668 1.564381 1.649520 1.448654 1.400502 1.560094 1.588753 1.490664 1.579979 1.551743 1.612091 1.326550 1.594515 1.620535 1.728658 1.663188 1.690883 1.504810 1.667034 1.641498 1.817664 1.870889 1.512320 1.601381 1.693354 1.935216 1.784820 1.738803 1.930590 2.025881 2.302308 2.003644 2.220176 2.390485 2.379761 2.288597 2.096688 2.420220 2.105261 2.081349 2.155875 2.149609 2.053796 2.252316 2.316557 2.192760 2.349761 2.590237 2.570757 2.540221 2.838014 2.957466 3.028043 3.046442 2.895207 2.903778 2.918187 2.935631 2.871606 3.093532 2.849734 3.082852 3.095009 3.130552 3.168403 3.127921 3.075902 3.104486 3.237794 3.010475 3.045124 3.117074 3.161688 3.073401 3.141991 3.304932 3.043343 3.300710 3.250217 3.121036 3.190857 3.389013 3.271293 3.416365 3.322004 3.408193 3.727278 3.273291 3.572143 3.483381 3.480301 3.160147 3.583914 2.969716 2.921641 3.309718 3.034118 3.148668 3.209738 3.041196 3.195184 3.057200 3.386549 3.280127 16.531203 16.527875 16.528039 16.534196 16.536155 16.534607 16.543350 16.538199 16.542089 16.535650 16.548155 16.534388 16.565901 16.557895 16.551674 16.545491 16.558530 16.541260 16.549127 16.530484 16.525202 16.521672 16.510856 16.506590 34.756950 34.780760 34.812827 34.802198 34.808820 34.824337 34.835494 34.840692 57.415982 57.394618 57.406184 57.410538 57.397163 57.396547 57.388389 57.398344 57.387272 57.387628 561.692717 561.766251 561.815651 561.828994 561.851368 561.873095 561.907778 561.933727 4.053969810185D+03 PT4844.600S Tue Aug 1 04:59:44 2017 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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H H H H H H 0.067290 0.069360 0.034280 0.045810 0.111501 0.116613 0.107502 0.114077 0.488674 0.368471 -0.162161 -0.515481 -0.639369 -0.538533 -0.457022 -0.891615 -0.870737 -0.787738 0.339696 0.359000 0.365224 0.373278 0.353078 0.371637 0.388802 0.260215 0.276105 0.252047 0.00000 -100.71932 -100.71853 -100.71521 -10.04548 -10.04470 -10.02031 -10.00953 -10.00936 -10.00877 -10.00822 -9.99851 -9.97555 -9.91598 -9.21025 -9.20649 -9.20342 -9.20270 -9.20033 -9.19816 -9.19750 -9.19406 -7.03615 -7.03268 -7.02918 -7.02884 -7.02615 -7.02457 -7.02397 -7.02264 -7.02171 -7.02021 -7.01862 -7.01798 -7.01564 -7.01525 -7.01469 -7.01430 -7.01238 -7.01223 -7.00999 -7.00969 -7.00943 -7.00884 -7.00588 -7.00583 -0.90003 -0.84279 -0.83572 -0.82152 -0.79386 -0.78419 -0.78010 -0.76948 -0.75793 -0.71940 -0.71070 -0.69150 -0.64353 -0.63417 -0.59974 -0.59119 -0.54179 -0.52759 -0.50319 -0.49052 -0.47860 -0.45951 -0.44273 -0.43294 -0.42713 -0.41442 -0.41011 -0.40388 -0.39862 -0.39578 -0.39223 -0.37641 -0.37554 -0.36339 -0.36009 -0.34604 -0.33237 -0.31062 -0.30897 -0.30144 -0.29926 -0.29420 -0.29334 -0.29007 -0.28802 -0.28741 -0.28511 -0.28359 -0.27683 -0.27583 -0.27100 -0.26245 -0.26101 -0.09337 -0.08573 -0.07324 -0.07005 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10PZ 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74385 1.22400 0.97466 1.01077 1.09145 0.91847 1.79289 1.80029 1.79389 0.22830 0.22751 0.22821 0.79566 0.89188 0.80869 0.76410 0.89706 0.78382 0.74385 1.22400 0.97474 1.01066 1.09180 0.92152 1.79436 1.79631 1.79635 0.22811 0.22799 0.22798 0.81509 0.83980 0.83989 0.78219 0.82488 0.83615 0.74384 1.22401 0.97457 1.01093 1.08831 0.92435 1.80232 1.78194 1.80290 0.22752 0.22929 0.22740 0.91589 0.65501 0.92388 0.96268 0.54998 0.96055 0.74384 1.22401 0.97455 1.01104 1.08885 0.92139 1.78648 1.80251 1.79813 0.22889 0.22742 0.22790 0.71332 0.91878 0.86208 0.63440 0.95451 0.88048 0.74386 1.22398 0.97482 1.01086 1.09338 0.91793 1.78534 1.80181 1.79965 0.22902 0.22728 0.22760 0.69846 0.91247 0.88352 0.61212 0.91580 0.88320 0.74386 1.22398 0.97486 1.01057 1.09434 0.91275 1.80236 1.78981 1.79472 0.22722 0.22867 0.22789 0.91978 0.75515 0.82170 0.93186 0.71434 0.76511 0.74386 1.22398 0.97483 1.01076 1.09129 0.91961 1.80209 1.78397 1.80083 0.22721 0.22909 0.22751 0.91598 0.68112 0.89820 0.93249 0.58123 0.91431 0.74386 1.22399 0.97473 1.01097 1.09122 0.91840 1.78724 1.80261 1.79704 0.22887 0.22728 0.22782 0.72213 0.92198 0.85016 0.65998 0.94446 0.82217 1.17448 0.81379 0.71844 0.53392 0.84308 0.84658 0.83820 -0.05209 -0.16012 -0.10105 1.17449 0.81384 0.71965 0.52232 0.80734 0.85127 0.86656 -0.06043 -0.02768 -0.04699 1.17437 0.81393 0.72431 0.58594 0.90978 0.83383 0.86173 0.21774 0.01560 0.03520 1.17450 0.81388 0.71423 0.81397 0.83573 0.87125 0.82944 0.10028 0.20121 0.12764 1.17455 0.81384 0.71646 0.80607 0.80364 0.84516 0.87283 0.16348 0.19274 0.17562 1.17452 0.81386 0.72021 0.77634 0.86779 0.70516 0.96275 0.07170 0.08277 0.30160 1.17450 0.81388 0.71876 0.76296 0.73202 0.96548 0.84116 0.07681 0.25903 0.07261 1.17462 0.81382 0.71041 1.05210 0.79018 0.83072 0.86409 0.17536 0.14892 0.23083 1.17467 0.81373 0.71576 0.99739 0.79806 0.76324 0.90931 0.13862 0.17161 0.26309 1.17419 0.81423 0.71854 0.73870 0.94986 0.92692 0.85105 0.21907 0.22091 0.14576 0.51041 0.14465 0.50260 0.15092 0.50915 0.13603 0.50913 0.12193 0.50367 0.14729 0.50484 0.15490 0.50653 0.12997 0.50765 0.23513 0.50608 0.22973 0.50814 0.24855 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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H H H H H H 0.024493 0.024343 -0.005392 0.001407 0.058896 0.061021 0.041652 0.045102 0.544761 0.379630 -0.172425 -0.482132 -0.564392 -0.476677 -0.417210 -0.791053 -0.745476 -0.759239 0.344937 0.346485 0.354814 0.368940 0.349038 0.340256 0.363502 0.257222 0.264191 0.243307 0.00000 -6.25003331e-01 -1.17469002e-01 2.39687879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5886 -0.2986 0.6092 1.7274 -175.7853 -171.0750 -160.6934 -0.4361 -2.2007 -1.0254 -6.6007 -1.8905 8.4912 -0.4361 -2.2007 -1.0254 -22.3562 -30.5328 44.8508 -3.8100 -24.8192 12.7200 -18.6137 4.8286 7.8917 8.0603 -3859.0671 -3366.4769 -1988.5580 1.0404 -41.6577 3.5853 44.5846 -22.7431 7.6145 -1240.8663 -961.2086 -906.9325 14.9110 -19.0197 5.0292 0 -4066.3212327 8.316E-9 4.325E-5 -4.9074803,-1.40552,6.3130003,-0.324229,-1.6362014,-0.762362 C01 [X(C10H10Cl8)] -0.6250033 -0.117469 0.2396879 @ 0.000020901 -0.000007741 0.000023956 -0.000002501 -0.000008542 -0.000017672 -0.000001791 -0.000010159 0.000011309 -0.000050470 -0.000024015 -0.000057674 0.000037515 0.000004253 -0.000001094 -0.000028998 -0.000039256 -0.000000786 -0.000023255 -0.000126300 0.000041849 -0.000089529 -0.000006828 0.000051259 -0.000018867 0.000001598 0.000053380 0.000013611 -0.000046941 0.000040359 0.000002585 0.000010832 -0.000026461 -0.000049107 -0.000040836 -0.000067030 0.000003527 0.000022000 -0.000040280 -0.000004232 0.000035680 -0.000004490 0.000078989 0.000006755 0.000045609 0.000021485 0.000066684 0.000063119 0.000149089 0.000181831 -0.000127519 -0.000004362 0.000000390 0.000012164 -0.000002752 -0.000007337 -0.000009565 0.000012254 0.000011510 0.000037420 0.000000763 -0.000000049 0.000008671 -0.000011666 -0.000009910 0.000006072 -0.000023637 0.000022677 -0.000033776 0.000000991 0.000001038 0.000013421 -0.000007813 0.000002382 0.000013123 -0.000024177 -0.000009436 -0.000005557 0.000007508 -0.000007991 0.000002117 -0.000006060 -0.000022290 -0.000031922 403.7309999999999 AuxInfo=1/0/N:18,11,14,15,12,13,17,16,10,9,3,4,1,2,7,8,5,6/E:(3,4)(5,6)(11,12)(13,14)(15,16)(17,18)/rA:28ClClClClClClClClCCCCCCCCCCHHHHHHHHHH/rB:;;;;;;;;s9;s10;s1s9;s2s9;s3s11s12;s4s11s13;s5s6s9;s7s8s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000107734 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H10Cl8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 403.7309999999999 0 1 AuxInfo=1/0/N:18,11,14,15,12,13,17,16,10,9,3,4,1,2,7,8,5,6/E:(3,4)(5,6)(11,12)(13,14)(15,16)(17,18)/rA:28ClClClClClClClClCCCCCCCCCCHHHHHHHHHH/rB:;;;;;;;;s9;s10;s1s9;s2s9;s3s11s12;s4s11s13;s5s6s9;s7s8s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5783.inp" -scrdir="/scratch/" chk=000107734-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 000107734 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 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000273 0.000061 0.017033 0.004838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.632815e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2817.0991690026 264 568 264 103 103 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 28 28 28 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 0 403.7309999999999 AuxInfo=1/0/N:18,11,14,15,12,13,17,16,10,9,3,4,1,2,7,8,5,6/E:(3,4)(5,6)(11,12)(13,14)(15,16)(17,18)/rA:28ClClClClClClClClCCCCCCCCCCHHHHHHHHHH/rB:;;;;;;;;s9;s10;s1s9;s2s9;s3s11s12;s4s11s13;s5s6s9;s7s8s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.804575 0.000000 3.942040 4.395408 0.000000 6.527855 3.949425 4.689864 0.000000 3.570820 3.307296 5.877843 6.273176 0.000000 3.382110 5.349964 6.398956 6.619374 3.015088 0.000000 5.814839 5.650814 6.988671 4.867806 5.087911 3.495728 0.000000 6.375142 6.391465 6.047787 3.854677 6.950361 5.498996 3.041643 0.000000 2.959404 2.976248 4.019942 4.031038 2.835556 2.885835 3.499010 4.342114 0.000000 3.711358 4.228582 4.165072 3.636599 4.381608 3.406817 2.873587 2.814256 1.634644 0.000000 4.000211 3.961546 2.879237 2.889897 5.087890 4.773767 4.272411 3.288890 2.326527 1.587004 0.000000 1.881570 3.246716 2.860371 4.697762 3.261762 3.628916 4.945992 5.245706 1.575623 2.503494 2.444655 0.000000 4.253493 1.883678 4.033022 2.862352 3.424621 4.289556 3.981927 4.534265 1.593560 2.443833 2.435969 2.501004 0.000000 2.820207 4.035979 1.884584 4.198018 4.767116 4.670569 5.254700 4.622978 2.460051 2.399764 1.550519 1.549034 3.009475 0.000000 4.691769 2.801064 3.175684 1.893037 4.825194 5.307819 4.589921 4.044700 2.479424 2.487257 1.543657 2.836281 1.549321 2.478685 0.000000 3.329550 3.524961 5.421817 5.190966 1.873340 1.871351 3.316357 5.158130 1.537284 2.734665 3.817199 2.675037 2.587319 3.880039 3.865352 0.000000 5.190112 4.786553 5.405101 3.288830 5.142524 4.059313 1.876084 1.877778 2.699827 1.550479 2.558411 3.932493 2.917244 3.810587 2.980854 3.379941 0.000000 3.524043 5.568186 4.717309 5.038491 5.049762 3.210477 3.321732 3.112889 2.694777 1.549841 2.613452 3.091860 3.904431 2.876591 3.897519 3.406412 2.534926 0.000000 4.828241 4.921147 3.197708 2.970421 6.173333 5.607334 4.706868 2.930359 3.378797 2.283723 1.097893 3.442116 3.412025 2.230260 2.239583 4.819773 2.885388 2.953132 0.000000 2.380925 2.611808 2.822465 4.881105 3.089409 4.318606 5.703293 6.105596 2.204502 3.414768 3.120288 1.099580 2.575618 2.223544 3.021386 3.098419 4.704086 4.177060 4.122975 0.000000 5.113203 2.387099 5.079328 2.813361 3.705826 4.435360 3.462784 4.399771 2.229067 2.819716 3.134539 3.481877 1.100421 3.985080 2.224899 2.744488 2.704319 4.304700 3.970894 3.609027 0.000000 2.751316 5.087554 2.391151 5.032078 5.375539 4.762646 5.543866 4.717469 3.137264 2.755351 2.200381 2.210423 3.979688 1.096657 3.456379 4.395734 4.195895 2.608779 2.528153 3.029283 4.883779 0.000000 4.881438 2.715782 2.585450 2.388915 5.191869 6.057976 5.670982 5.013281 3.178443 3.417295 2.202096 3.055202 2.214941 2.605504 1.098159 4.565008 4.068916 4.697383 2.757233 2.925152 3.019414 3.638085 0.000000 4.419980 3.718727 6.175398 5.061154 2.410976 2.391985 2.761855 5.038947 2.192586 3.083974 4.250213 3.597613 2.730154 4.645677 4.093596 1.097335 3.201213 3.916405 5.182630 3.961507 2.429729 5.220882 4.904816 0.000000 5.777128 4.353186 5.518517 2.470534 5.281368 4.763037 2.403972 2.382364 2.996284 2.254828 2.784024 4.272597 2.601381 4.170026 2.630599 3.710921 1.094754 3.528879 3.119180 4.838176 2.130388 4.766281 3.705486 3.357102 0.000000 2.606815 5.617753 4.503085 5.730198 4.737125 2.951918 4.130173 4.200922 2.771715 2.218856 3.051109 2.708472 4.197351 2.719355 4.309941 3.366767 3.486171 1.099546 3.531507 3.793924 4.769241 2.262996 4.942431 4.126289 4.407033 0.000000 4.167453 6.163171 5.797103 5.627255 5.245621 2.887194 2.765514 3.162276 3.229438 2.193224 3.545476 3.921421 4.463985 3.935366 4.675703 3.498825 2.627875 1.100891 3.859531 4.978871 4.639814 3.688535 5.575909 3.817260 3.707819 1.769057 0.000000 4.220042 6.250894 4.723899 5.126085 6.083084 4.292356 3.973452 2.830502 3.565458 2.180715 2.718145 3.758713 4.556130 3.078390 4.181093 4.462919 2.934524 1.103993 2.629731 4.824577 4.980768 2.592490 4.913455 4.931745 3.886990 1.795478 1.784037 0.000000 C10H10Cl8 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 0 403.7309999999999 AuxInfo=1/0/N:18,11,14,15,12,13,17,16,10,9,3,4,1,2,7,8,5,6/E:(3,4)(5,6)(11,12)(13,14)(15,16)(17,18)/rA:28ClClClClClClClClCCCCCCCCCCHHHHHHHHHH/rB:;;;;;;;;s9;s10;s1s9;s2s9;s3s11s12;s4s11s13;s5s6s9;s7s8s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2286243 0.2080894 0.1650559 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= 12880 NPrTT= 58370 LenC2= 10737 LenP2D= 31600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.33D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 244 246 246 246 246 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -4066.15716111249 -4066.18067316181 -0.023512049324 -4066.17366333642 0.007009825394 -4066.25560346831 -0.081940131895 -4066.31978519011 -0.064181721798 -4066.32092349262 -0.001138302504 -4066.32122403055 -0.000300537930 -4066.32123839000 -0.000014359455 -4066.32120588032 0.000032509681 -4066.32120673052 -0.000000850200 -4066.32120639276 0.000000337762 -4066.32120709060 -0.000000697841 -4066.32120711794 -0.000000027339 -4066.32120712036 -0.000000002423 -4066.32120712055 -0.000000000190 -4066.32120712047 0.000000000087 -4066.32120712 16 4.053969861810e+03 -1.527484590204e+04 4.337455664109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353656. IVT= 231286 IEndB= 231286 NGot= 939524096 MDV= 327475121 LenX= 327475121 LenY= 327404984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621131104. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.91D-14 1.15D-09 XBig12= 2.35D+02 3.00D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.91D-14 1.15D-09 XBig12= 3.92D+01 8.38D-01. 84 vectors produced by pass 2 Test12= 1.91D-14 1.15D-09 XBig12= 2.69D-01 6.32D-02. 84 vectors produced by pass 3 Test12= 1.91D-14 1.15D-09 XBig12= 3.47D-04 1.39D-03. 79 vectors produced by pass 4 Test12= 1.91D-14 1.15D-09 XBig12= 1.15D-07 2.77D-05. 8 vectors produced by pass 5 Test12= 1.91D-14 1.15D-09 XBig12= 1.76D-11 2.45D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.15D-09 XBig12= 4.56D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.717 -0.157 181.026 6.284 8.436 154.906 332.146 -0.225 319.075 20.035 25.714 275.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2756S Tue Aug 1 05:11:49 2017 -100.73137 -100.72772 -100.72465 -100.72387 -100.72158 -100.71932 -100.71854 -100.71522 -10.04548 -10.04471 -10.02031 -10.00953 -10.00936 -10.00877 -10.00822 -9.99851 -9.97555 -9.91598 -9.21023 -9.20648 -9.20342 -9.20269 -9.20032 -9.19817 -9.19751 -9.19407 -7.03614 -7.03267 -7.02918 -7.02884 -7.02614 -7.02457 -7.02398 -7.02262 -7.02169 -7.02022 -7.01861 -7.01798 -7.01564 -7.01525 -7.01468 -7.01430 -7.01238 -7.01222 -7.01000 -7.00969 -7.00943 -7.00885 -7.00589 -7.00583 -0.90003 -0.84278 -0.83573 -0.82152 -0.79386 -0.78419 -0.78010 -0.76947 -0.75794 -0.71940 -0.71070 -0.69150 -0.64353 -0.63417 -0.59974 -0.59119 -0.54179 -0.52759 -0.50319 -0.49052 -0.47860 -0.45951 -0.44273 -0.43293 -0.42712 -0.41442 -0.41010 -0.40388 -0.39861 -0.39578 -0.39223 -0.37641 -0.37554 -0.36339 -0.36008 -0.34604 -0.33237 -0.31061 -0.30897 -0.30143 -0.29926 -0.29420 -0.29334 -0.29007 -0.28802 -0.28741 -0.28511 -0.28359 -0.27683 -0.27583 -0.27101 -0.26245 -0.26101 -0.09337 -0.08572 -0.07324 -0.07004 -0.06442 -0.05927 -0.04558 -0.03948 0.04378 0.05236 0.05939 0.06587 0.08154 0.08812 0.09714 0.10181 0.10470 0.11290 0.12280 0.12898 0.13673 0.15518 0.16175 0.17005 0.18498 0.19200 0.19870 0.21086 0.24124 0.24765 0.25968 0.27271 0.27531 0.28966 0.29445 0.31594 0.31988 0.33070 0.33310 0.35208 0.35328 0.36298 0.36994 0.37603 0.39608 0.40121 0.40700 0.41511 0.43489 0.44207 0.45085 0.47179 0.47882 0.50311 0.51611 0.54203 0.55408 0.56365 0.57716 0.58438 0.60072 0.60505 0.62377 0.64032 0.64566 0.65262 0.65562 0.66812 0.67392 0.68154 0.69409 0.70437 0.71313 0.71942 0.73034 0.73649 0.74394 0.75166 0.77078 0.78021 0.81415 0.82354 0.83862 0.84256 0.86677 0.88710 0.91134 0.91836 0.93028 0.95869 0.96936 0.98291 1.01676 1.02297 1.04218 1.04708 1.08101 1.08246 1.10481 1.12044 1.14811 1.16771 1.17970 1.19840 1.21672 1.24294 1.28519 1.31614 1.32152 1.37494 1.47334 5.82754 5.83679 5.85655 5.85837 5.86421 5.87209 5.87399 5.87727 5.88542 5.88818 5.89376 5.89523 5.90057 5.90554 5.90928 5.91123 5.91229 5.91730 5.92002 5.93935 5.94219 5.95869 5.97609 5.99290 8.60642 8.67005 8.70815 8.72134 8.74086 8.75387 8.78935 8.80676 22.34440 22.48258 22.51598 22.53140 22.56169 22.59336 22.61032 22.63008 22.63650 22.65461 217.47983 217.54945 217.59516 217.60644 217.62721 217.64586 217.68183 217.70081 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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H H H H H H 0.024530 0.024312 -0.005413 0.001449 0.058924 0.061033 0.041598 0.045102 0.544755 0.379603 -0.172389 -0.482049 -0.564341 -0.476677 -0.417390 -0.791060 -0.745426 -0.759236 0.344962 0.346440 0.354819 0.368933 0.349070 0.340228 0.363511 0.257216 0.264187 0.243308 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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C 0.024530 0.024312 -0.005413 0.001449 0.058924 0.061033 0.041598 0.045102 0.544755 0.379603 0.172573 -0.135609 -0.209522 -0.107744 -0.068319 -0.450832 -0.381915 0.005475 0.00000 -6.15049138e-01 1.37188886e-01 -2.54303074e-01 1.89716556e+02 -1.56866959e-01 1.81025541e+02 6.28433088e+00 8.43619535e+00 1.54906417e+02 -14.3865 -10.6490 -4.6294 -0.0025 0.0016 0.0024 47.3149 64.9528 69.6590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.2579 64.9368 69.6234 88.2243 99.1869 108.7321 121.8067 131.0091 145.0537 154.2918 158.3400 186.6516 195.2585 206.7342 221.8798 240.9565 263.5973 276.9746 280.7135 298.8489 304.1874 309.4787 345.2988 371.4983 425.8038 483.9410 518.3591 552.2737 573.0997 643.5506 663.2741 688.5075 698.5599 700.8505 713.4769 747.9253 761.8205 791.9761 849.2790 871.4429 927.7232 934.5370 958.2158 971.4747 998.2565 1045.1527 1067.8702 1088.9970 1117.3201 1148.0895 1172.1694 1177.9225 1187.7788 1197.7841 1199.2689 1207.6988 1227.3942 1243.5271 1267.8930 1271.4756 1275.9691 1289.5285 1291.1784 1308.2975 1314.1840 1408.3008 1472.3362 1489.7095 3009.5696 3083.6489 3096.3255 3106.7927 3108.7747 3117.3705 3120.7176 3123.1019 3127.7371 3141.2901 23.8372 22.8000 23.1455 21.5395 25.7016 19.5405 24.1869 22.4364 22.0462 19.9386 21.8888 21.9956 16.6338 15.4409 13.9393 1.8740 9.8848 6.4906 1.9081 4.5721 8.8174 8.5510 5.1512 5.3784 6.0584 4.3874 6.8428 5.3329 6.0133 5.9197 6.6198 6.9716 7.3322 6.7952 7.0128 6.2482 6.4626 5.8705 3.9264 4.1621 2.3833 2.7934 3.2706 3.8422 4.0158 3.3908 3.5303 2.3943 2.1562 1.8557 1.6400 1.4705 1.3116 1.3153 1.1969 1.2453 1.5753 1.2508 1.2160 1.2723 1.2825 1.2811 1.2586 1.2859 1.3422 1.1671 1.0484 1.0448 1.0382 1.0876 1.0869 1.0978 1.0867 1.0898 1.0880 1.0934 1.0950 1.0890 0.0314 0.0566 0.0661 0.0988 0.1490 0.1361 0.2114 0.2269 0.2733 0.2797 0.3233 0.4515 0.3736 0.3888 0.4043 0.0641 0.4047 0.2934 0.0886 0.2406 0.4807 0.4825 0.3619 0.4373 0.6472 0.6054 1.0833 0.9583 1.1636 1.4445 1.7159 1.9471 2.1081 1.9665 2.1033 2.0593 2.2098 2.1695 1.6686 1.8623 1.2085 1.4374 1.7693 2.1364 2.3578 2.1823 2.3719 1.6730 1.5860 1.4411 1.3276 1.2021 1.0902 1.1118 1.0143 1.0701 1.3983 1.1396 1.1518 1.2118 1.2302 1.2552 1.2363 1.2968 1.3658 1.3638 1.3390 1.3662 5.5404 6.0934 6.1397 6.2432 6.1879 6.2397 6.2429 6.2837 6.3111 6.3311 0.0781 0.4193 0.7181 0.2704 0.3886 0.2500 0.5901 1.0907 0.6622 1.8357 1.4207 1.5799 1.0812 1.4948 1.3124 0.2503 0.4887 6.7548 1.1664 2.9270 0.2167 4.9673 4.8011 7.2315 15.8026 23.1014 28.0613 25.7689 16.2505 3.3613 18.3536 2.4828 51.9161 23.8614 37.3929 49.5778 55.8586 31.3936 62.5804 24.9891 8.0231 38.3599 7.7890 11.3378 8.8353 5.0119 14.4567 13.1915 1.0072 10.9939 0.4130 0.5851 9.4004 1.9406 8.2993 4.2667 2.3016 6.7247 5.1670 10.2220 9.1776 0.4934 4.3953 9.0399 13.7184 24.3719 8.4991 14.4612 11.6314 2.6315 2.8961 5.0239 4.5798 0.7007 0.8537 1.0657 0.2643 8.1013 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 0.05 0.04 -0.13 -0.26 0.23 0.01 0.02 -0.01 0.03 0.17 -0.03 0.16 0.05 -0.30 -0.12 -0.05 -0.02 0.01 0.22 0.38 0.06 -0.27 -0.27 -0.03 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.03 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