Gaussian 09 GINC-KIMIK2034 CBGUSER 000140972 EM64L-G09RevD.01 15-Jul-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 144.1284 0 1 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/rA:36CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s7;s8;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3425.inp" -scrdir="/scratch/" chk=000140972.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 000140972 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 7 13 5 6 8 14 5 15 16 6 17 18 19 20 21 22 9 10 23 11 12 24 25 26 27 28 29 30 31 32 33 34 35 36 1.534 1.5339 1.5274 1.0996 1.5339 1.5339 1.5274 1.0996 1.5278 1.0975 1.0948 1.5276 1.0948 1.0975 1.0975 1.0947 1.0949 1.0975 1.5269 1.5268 1.0981 1.5268 1.527 1.0981 1.096 1.0939 1.0953 1.096 1.0941 1.0954 1.0953 1.096 1.0939 1.0953 1.096 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 1 5 5 15 1 1 1 6 6 17 2 2 2 3 3 19 2 2 2 4 4 21 1 1 1 9 9 10 2 2 2 11 11 12 7 7 7 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 7 13 7 13 13 6 8 14 8 14 14 5 15 16 15 16 16 6 17 18 17 18 18 3 19 20 19 20 20 4 21 22 21 22 22 9 10 23 10 23 23 11 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 110.7994 110.6832 107.8754 110.6627 107.7718 108.9417 110.7877 110.6837 107.872 110.6838 107.7685 108.9378 111.6935 110.1292 111.2167 109.3371 107.1356 107.1767 111.6919 111.2834 110.1465 106.9474 109.3715 107.2465 111.6902 110.1321 111.225 109.3363 107.1306 107.1744 111.6895 111.2839 110.1551 106.936 109.3764 107.2458 110.5656 110.5759 109.83 110.6074 107.6215 107.5452 110.5688 110.5693 109.8262 110.6042 107.6296 107.5478 110.6009 112.0266 111.5977 106.1948 107.5548 108.6194 110.5891 112.018 111.6352 106.1068 107.5105 108.7288 111.5941 110.6116 112.0243 107.5531 108.6227 106.1882 111.6366 110.5911 112.0102 107.5254 108.727 106.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 4 4 4 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 4 4 4 13 13 13 6 6 6 8 8 8 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 6 6 6 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 10 10 10 23 23 23 1 1 1 9 9 9 23 23 23 2 2 2 12 12 12 24 24 24 2 2 2 11 11 11 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 9 10 23 9 10 23 9 10 23 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 11 12 24 11 12 24 11 12 24 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 54.7671 -66.9252 174.4096 177.9202 56.2278 -62.4374 -62.9803 175.3274 56.6621 -54.7778 -174.2254 66.9693 -177.9426 62.6098 -56.1955 63.0329 -56.4147 -175.2201 58.5783 -178.5759 -60.0427 -178.1896 -55.3438 63.1894 -59.875 62.9707 -178.4961 54.8078 -66.8835 174.4472 177.9799 56.2887 -62.3807 -62.927 175.3817 56.7124 -54.8188 -174.2508 66.9388 -177.9909 62.5771 -56.2333 62.9792 -56.4528 -175.2632 58.5816 -178.5791 -60.049 -178.1862 -55.3469 63.1832 -59.8656 62.9737 -178.4962 -55.2814 66.868 -177.3073 66.8671 -170.9835 -55.1588 -177.3024 -55.1529 60.6717 55.3027 177.2725 -66.9031 177.2808 -60.7494 55.075 -66.8904 55.0794 170.9038 171.4474 -70.2915 51.7537 48.6201 166.8812 -71.0737 -68.5967 49.6644 171.7095 -170.6871 71.1756 -51.0325 -47.8656 -166.0029 71.7889 69.3982 -48.7391 -170.9473 51.7318 171.4281 -70.3134 -71.0873 48.609 166.8675 171.6899 -68.6139 49.6447 -51.0249 -170.7005 71.1764 71.7939 -47.8818 -166.0049 -170.9329 69.3915 -48.7316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 7260 NPrTT= 35304 LenC2= 6876 LenP2D= 23160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.16D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00402 0.00403 0.00410 0.00411 0.00447 0.00513 0.00564 0.00614 0.01802 0.01929 0.03487 0.03499 0.03565 0.03653 0.03725 0.03795 0.04444 0.04577 0.04731 0.04788 0.04840 0.04857 0.04915 0.05009 0.05059 0.05360 0.05408 0.05409 0.05418 0.05442 0.05587 0.05619 0.05620 0.05623 0.05728 0.06018 0.07498 0.08317 0.08377 0.08382 0.08445 0.08941 0.08961 0.12261 0.13395 0.14964 0.15759 0.15871 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16020 0.16087 0.16635 0.16642 0.17216 0.17418 0.17847 0.19906 0.21072 0.27322 0.28182 0.28451 0.28690 0.29065 0.29246 0.29664 0.29711 0.29717 0.30191 0.31974 0.32505 0.33563 0.33725 0.33796 0.33891 0.33919 0.33958 0.33959 0.33964 0.34124 0.34128 0.34130 0.34146 0.34200 0.34205 0.34207 0.34209 0.34255 0.34266 0.34302 0.34324 0.34340 0.34364 0.34696 0.36856 RFO step: Lambda=-2.42024877D-07. 1 2 0.00097912 0.00000053 0.00000046 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.93081 2.93080 2.95453 2.10685 2.93081 2.93080 2.95453 2.10685 2.92371 2.10103 2.09035 2.92377 2.09030 2.10106 2.10103 2.09034 2.09030 2.10106 2.92884 2.92887 2.10326 2.92885 2.92886 2.10326 2.09022 2.08620 2.09359 2.09023 2.08618 2.09361 2.09359 2.09022 2.08620 2.09361 2.09023 2.08618 1.89667 1.95993 1.88428 1.96077 1.88430 1.87487 1.89667 1.95994 1.88428 1.96076 1.88429 1.87487 1.97191 1.89399 1.92725 1.90579 1.89938 1.86224 1.97205 1.92716 1.89410 1.89923 1.90577 1.86225 1.97191 1.89399 1.92725 1.90579 1.89938 1.86224 1.97205 1.92716 1.89410 1.89923 1.90577 1.86225 1.95852 1.95928 1.87119 1.90565 1.88288 1.88299 1.95853 1.95928 1.87119 1.90564 1.88287 1.88299 1.92942 1.96181 1.93131 1.87609 1.87845 1.88373 1.92935 1.96175 1.93151 1.87604 1.87843 1.88373 1.93131 1.92942 1.96181 1.87845 1.88373 1.87609 1.93151 1.92934 1.96175 1.87842 1.88373 1.87605 0.93854 -1.17754 3.07025 3.11860 1.00253 -1.03288 -1.10097 3.06614 1.03073 -0.93822 -3.06977 1.17800 -3.11780 1.03385 -1.00158 1.10128 -1.03027 -3.06569 0.99457 -3.13460 -1.06972 3.13893 -0.99024 1.07463 -1.07459 1.07943 -3.13888 0.93853 -1.17755 3.07023 3.11859 1.00251 -1.03289 -1.10098 3.06613 1.03072 -0.93822 -3.06976 1.17800 -3.11779 1.03385 -1.00158 1.10128 -1.03026 -3.06568 0.99457 -3.13460 -1.06973 3.13892 -0.99025 1.07463 -1.07460 1.07942 -3.13890 -0.97953 1.12985 -3.12678 1.12985 -3.04395 -1.01740 -3.12679 -1.01740 1.00915 0.97889 3.12603 -1.13070 3.12602 -1.01003 1.01643 -1.13071 1.01643 3.04288 3.09084 -1.09596 1.01149 0.90704 3.00343 -1.17231 -1.13497 0.96141 3.06886 -3.08601 1.10094 -1.00660 -0.90265 -2.99888 1.17675 1.13929 -0.95694 -3.06449 1.01140 3.09076 -1.09605 -1.17240 0.90696 3.00334 3.06877 -1.13506 0.96132 -1.00671 -3.08612 1.10083 1.17665 -0.90276 -2.99899 -3.06460 1.13918 -0.95705 0.00003 -0.00002 -0.00006 0.00000 0.00003 -0.00002 -0.00006 0.00000 0.00004 0.00000 0.00000 0.00006 0.00004 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00005 0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00007 -0.00002 -0.00007 0.00001 0.00001 0.00001 0.00007 -0.00002 -0.00007 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00008 -0.00007 0.00000 0.00000 -0.00002 0.00001 0.00007 -0.00007 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00003 -0.00004 0.00000 0.00001 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-0.00073 -0.00085 -0.00076 -0.00053 -0.00066 -0.00057 -0.00025 -0.00038 -0.00029 -0.00087 -0.00082 -0.00085 -0.00082 -0.00077 -0.00080 -0.00105 -0.00099 -0.00103 -0.00073 -0.00069 -0.00082 -0.00053 -0.00049 -0.00062 -0.00026 -0.00022 -0.00035 -0.00080 -0.00082 -0.00077 -0.00075 -0.00077 -0.00072 -0.00097 -0.00100 -0.00094 0.00007 0.00000 -0.00025 -0.00003 0.00006 0.00000 -0.00025 -0.00003 0.00023 -0.00002 0.00004 0.00020 0.00010 -0.00004 -0.00002 0.00004 0.00010 -0.00004 0.00014 0.00007 -0.00003 0.00013 0.00007 -0.00003 0.00010 0.00004 -0.00001 0.00010 0.00008 -0.00002 -0.00001 0.00010 0.00005 -0.00002 0.00010 0.00008 0.00004 0.00033 -0.00003 -0.00038 -0.00012 0.00015 0.00004 0.00032 -0.00004 -0.00037 -0.00011 0.00015 0.00011 0.00017 -0.00005 -0.00006 -0.00024 0.00006 0.00003 -0.00009 0.00013 -0.00010 -0.00002 0.00006 0.00011 0.00017 -0.00004 -0.00006 -0.00023 0.00006 0.00003 -0.00009 0.00013 -0.00010 -0.00002 0.00006 0.00043 -0.00021 0.00014 -0.00024 0.00002 -0.00013 0.00042 -0.00021 0.00014 -0.00024 0.00002 -0.00013 -0.00004 0.00012 0.00006 -0.00018 -0.00003 0.00007 0.00001 0.00008 -0.00003 -0.00013 0.00000 0.00007 0.00006 -0.00004 0.00012 -0.00003 0.00007 -0.00018 -0.00003 0.00001 0.00008 0.00000 0.00007 -0.00013 -0.00028 -0.00040 -0.00054 -0.00051 -0.00062 -0.00077 -0.00015 -0.00026 -0.00041 0.00007 0.00025 0.00016 -0.00012 0.00006 -0.00004 -0.00001 0.00017 0.00007 0.00021 0.00005 -0.00015 0.00022 0.00007 -0.00013 -0.00004 -0.00020 -0.00040 -0.00028 -0.00039 -0.00053 -0.00050 -0.00061 -0.00076 -0.00015 -0.00026 -0.00040 0.00007 0.00025 0.00016 -0.00012 0.00006 -0.00003 -0.00001 0.00017 0.00007 0.00017 0.00001 -0.00019 0.00018 0.00003 -0.00017 -0.00007 -0.00023 -0.00043 0.00039 0.00063 0.00054 0.00063 0.00087 0.00078 0.00054 0.00078 0.00069 0.00005 -0.00012 -0.00012 -0.00012 -0.00029 -0.00029 -0.00011 -0.00028 -0.00028 -0.00063 -0.00082 -0.00061 -0.00048 -0.00067 -0.00046 -0.00020 -0.00038 -0.00018 -0.00123 -0.00112 -0.00123 -0.00100 -0.00089 -0.00101 -0.00119 -0.00108 -0.00120 -0.00057 -0.00059 -0.00078 -0.00042 -0.00044 -0.00063 -0.00014 -0.00017 -0.00035 -0.00118 -0.00118 -0.00106 -0.00096 -0.00096 -0.00085 -0.00115 -0.00114 -0.00103 2.93087 2.93080 2.95428 2.10682 2.93087 2.93080 2.95428 2.10682 2.92394 2.10100 2.09039 2.92396 2.09039 2.10102 2.10100 2.09039 2.09039 2.10102 2.92897 2.92894 2.10322 2.92898 2.92894 2.10322 2.09032 2.08624 2.09358 2.09033 2.08626 2.09359 2.09358 2.09032 2.08624 2.09359 2.09033 2.08626 1.89671 1.96026 1.88424 1.96039 1.88418 1.87502 1.89671 1.96026 1.88424 1.96039 1.88418 1.87502 1.97202 1.89416 1.92720 1.90573 1.89914 1.86230 1.97208 1.92707 1.89422 1.89913 1.90575 1.86231 1.97202 1.89416 1.92720 1.90573 1.89915 1.86230 1.97208 1.92707 1.89422 1.89913 1.90575 1.86231 1.95895 1.95907 1.87133 1.90540 1.88289 1.88286 1.95895 1.95907 1.87132 1.90540 1.88289 1.88286 1.92938 1.96192 1.93137 1.87591 1.87842 1.88379 1.92936 1.96182 1.93148 1.87591 1.87843 1.88380 1.93137 1.92938 1.96192 1.87842 1.88379 1.87591 1.93148 1.92936 1.96182 1.87843 1.88380 1.87591 0.93826 -1.17794 3.06970 3.11809 1.00190 -1.03364 -1.10112 3.06587 1.03033 -0.93815 -3.06952 1.17815 -3.11791 1.03390 -1.00161 1.10127 -1.03010 -3.06562 0.99478 -3.13455 -1.06987 3.13915 -0.99017 1.07450 -1.07463 1.07923 -3.13928 0.93825 -1.17794 3.06970 3.11809 1.00190 -1.03365 -1.10113 3.06587 1.03032 -0.93815 -3.06951 1.17815 -3.11791 1.03391 -1.00161 1.10127 -1.03010 -3.06561 0.99473 -3.13459 -1.06992 3.13911 -0.99022 1.07446 -1.07467 1.07918 -3.13932 -0.97914 1.13048 -3.12624 1.13048 -3.04307 -1.01662 -3.12625 -1.01662 1.00984 0.97895 3.12591 -1.13082 3.12591 -1.01032 1.01614 -1.13082 1.01614 3.04260 3.09021 -1.09678 1.01088 0.90656 3.00276 -1.17277 -1.13517 0.96102 3.06868 -3.08724 1.09983 -1.00784 -0.90366 -2.99978 1.17574 1.13810 -0.95802 -3.06568 1.01083 3.09016 -1.09682 -1.17282 0.90651 3.00271 3.06863 -1.13522 0.96097 -1.00790 -3.08730 1.09977 1.17568 -0.90372 -2.99984 -3.06575 1.13804 -0.95808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000022 0.004392 0.000979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.698556e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 7 13 5 6 8 14 5 15 16 6 17 18 19 20 21 22 9 10 23 11 12 24 25 26 27 28 29 30 31 32 33 34 35 36 1.5509 1.5509 1.5635 1.1149 1.5509 1.5509 1.5635 1.1149 1.5472 1.1118 1.1062 1.5472 1.1061 1.1118 1.1118 1.1062 1.1061 1.1118 1.5499 1.5499 1.113 1.5499 1.5499 1.113 1.1061 1.104 1.1079 1.1061 1.104 1.1079 1.1079 1.1061 1.104 1.1079 1.1061 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 1 5 5 15 1 1 1 6 6 17 2 2 2 3 3 19 2 2 2 4 4 21 1 1 1 9 9 10 2 2 2 11 11 12 7 7 7 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 7 13 7 13 13 6 8 14 8 14 14 5 15 16 15 16 16 6 17 18 17 18 18 3 19 20 19 20 20 4 21 22 21 22 22 9 10 23 10 23 23 11 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 108.671 112.2959 107.9612 112.3436 107.9622 107.4222 108.6711 112.2962 107.9613 112.3433 107.9621 107.4222 112.9822 108.5177 110.4233 109.1937 108.8265 106.6987 112.9902 110.4183 108.5239 108.8176 109.1927 106.699 112.9822 108.5177 110.4231 109.1938 108.8264 106.6988 112.9903 110.4183 108.5237 108.8177 109.1926 106.699 112.2151 112.2587 107.2111 109.1855 107.8808 107.8875 112.2154 112.2586 107.2111 109.1854 107.8808 107.8874 110.5477 112.4033 110.6557 107.492 107.6271 107.9296 110.5433 112.3997 110.6672 107.4893 107.6259 107.9297 110.6557 110.5476 112.4033 107.627 107.9297 107.492 110.6671 110.5433 112.3998 107.6258 107.9296 107.4895 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 4 4 4 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 4 4 4 13 13 13 6 6 6 8 8 8 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 6 6 6 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 10 10 10 23 23 23 1 1 1 9 9 9 23 23 23 2 2 2 12 12 12 24 24 24 2 2 2 11 11 11 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 9 10 23 9 10 23 9 10 23 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 11 12 24 11 12 24 11 12 24 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 53.7742 -67.4679 175.9121 178.6826 57.4405 -59.1795 -63.0812 175.6766 59.0567 -53.7562 -175.8846 67.4942 -178.6366 59.235 -57.3861 63.0985 -59.0299 -175.651 56.9849 -179.5991 -61.2906 179.8475 -56.7366 61.572 -61.5693 61.8466 -179.8448 53.7739 -67.4685 175.9115 178.682 57.4397 -59.1804 -63.0816 175.6761 59.0561 -53.756 -175.8846 67.4944 -178.6364 59.235 -57.3861 63.0989 -59.0297 -175.6508 56.9846 -179.5995 -61.2911 179.8471 -56.737 61.5715 -61.5699 61.846 -179.8456 -56.1229 64.7359 -179.1514 64.7358 -174.4054 -58.2927 -179.1517 -58.2929 57.8198 56.0865 179.1081 -64.7845 179.108 -57.8705 58.2369 -64.7847 58.2369 174.3443 177.0923 -62.7939 57.9541 51.9698 172.0836 -67.1684 -65.0292 55.0846 175.8326 -176.8155 63.0795 -57.6742 -51.7183 -171.8233 67.423 65.2764 -54.8286 -175.5823 57.9491 177.0873 -62.7989 -67.1734 51.9648 172.0786 175.8278 -65.034 55.0798 -57.6805 -176.8216 63.0731 67.4169 -51.7242 -171.8295 -175.5886 65.2703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/rA:36CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s7;s8;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.972141 0.000000 1.533982 2.533604 0.000000 1.533929 2.533455 2.525300 0.000000 2.533720 1.533901 1.527768 2.951322 0.000000 2.533548 1.533863 2.951309 1.527641 2.525000 0.000000 1.527449 4.374688 2.518204 2.517850 3.882238 3.881870 0.000000 4.375056 1.527371 3.882104 3.881956 2.518082 2.518051 5.840492 0.000000 2.510576 5.287223 2.958601 3.871905 4.382518 5.044055 1.526878 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2.893714 3.975405 5.260885 6.278431 5.256432 4.536266 3.097872 6.864527 3.121140 3.878011 2.700072 1.786898 1.788627 0.000000 5.657682 2.826170 4.626332 5.309214 3.387692 4.273024 6.968544 2.200210 7.678781 8.108808 1.107880 2.835948 6.075635 2.597996 4.539024 5.262598 6.277971 5.260136 3.982758 2.901969 4.487326 4.787571 6.864669 3.097803 8.668703 7.235000 7.958429 9.036906 8.009568 8.398894 0.000000 6.458622 3.543885 5.577742 6.100316 4.089767 4.777788 7.927753 2.197492 8.598088 8.947124 1.106096 2.708712 6.594278 3.801946 5.794541 6.133414 6.939504 6.319307 4.227777 3.735164 4.948857 4.921668 8.033183 2.542880 9.657678 8.235910 8.668795 9.957141 8.860054 9.035187 1.786900 0.000000 5.330623 2.889417 4.210746 5.364885 2.765748 4.324350 6.726186 2.219254 7.173728 7.908737 1.103969 3.506308 5.469346 3.242911 4.492541 4.572952 6.324454 5.629401 2.934103 2.144930 4.867159 4.484490 6.870436 2.504589 8.235946 6.699693 7.235113 8.857158 8.009829 8.009210 1.788627 1.782204 0.000000 5.654861 2.825091 5.309068 4.621947 4.273532 3.381825 6.966339 2.200372 8.107896 7.673589 2.838217 1.107890 6.071813 2.599852 5.260929 6.278471 5.256533 4.536363 4.786548 4.490603 2.893816 3.975478 6.864621 3.097872 9.035243 8.009227 8.399001 8.665945 7.230869 7.947803 2.700058 3.120997 3.877982 0.000000 6.459292 3.544223 6.100195 5.579340 4.777176 4.091024 7.928914 2.197449 8.947028 8.599784 2.706799 1.106101 6.594623 3.802947 6.319057 6.939131 6.135203 5.796821 4.920601 4.947604 3.737616 4.228087 8.035450 2.544542 9.957113 8.857093 9.036917 9.660570 8.241516 8.665801 3.114757 2.417792 3.711336 1.786897 0.000000 5.332828 2.892363 5.367269 4.215047 4.324822 2.768060 6.730178 2.219212 7.910353 7.177112 3.506013 1.103960 5.468727 3.250505 5.633905 6.325847 4.576338 4.500245 4.481226 4.868021 2.150788 2.930377 6.878375 2.503136 8.859979 8.009712 8.009546 8.241471 6.708227 7.230704 3.876877 3.711384 4.383349 1.788627 1.782172 0.000000 2.1045237 0.4089500 0.3562683 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= 166 166 166 166 166 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 7260 NPrTT= 35304 LenC2= 6830 LenP2D= 22944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.45D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -470.592345637573 -470.713471498675 -0.121125861102 -470.995792834856 -0.282321336181 -470.996795501970 -0.001002667114 -470.998635712483 -0.001840210512 -470.998652253126 -0.000016540643 -470.998653111934 -0.000000858809 -470.997891449656 0.000761662278 -470.997892285444 -0.000000835788 -470.997892285811 -0.000000000367 -470.997892299464 -0.000000013652 -470.997892300148 -0.000000000684 -470.997892300165 -0.000000000018 -470.997892300166 0.000000000000 -470.997892300 14 4.690774350282e+02 -2.641961183136e+03 9.266901803570e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 939524096 MDV= 838648481 LenX= 838648481 LenY= 838619816 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.93508442e-05 -2.98133311e-04 3.67648372e-05 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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001709070 -0.000226838 -0.012220098 0.001720018 -0.000198416 0.012146873 -0.004562559 -0.000336886 0.007109268 -0.004908959 0.000555496 0.007334729 0.004614922 -0.000312074 -0.007039972 0.004878507 0.000446177 -0.007358824 0.006925639 -0.000299509 0.007464617 -0.006958763 -0.000417426 -0.007463244 0.008528839 0.003971549 -0.003317364 0.009000742 -0.003878155 -0.003440395 -0.008529366 0.004019079 0.003312365 -0.008954303 -0.003887099 0.003576322 0.002090410 0.000009049 0.008566559 -0.002082344 0.000007847 -0.008525961 0.001283292 -0.000566664 -0.008236181 0.006547070 0.004721238 0.001215492 0.006661527 -0.004507831 0.001068510 0.001250288 0.000459445 -0.008226113 -0.001286785 -0.000578104 0.008193286 -0.006568609 0.004750247 -0.001230541 -0.006648257 -0.004467110 -0.001040010 -0.001254593 0.000468151 0.008232565 -0.003299195 0.000298246 -0.008364651 0.003272656 0.000296258 0.008372220 0.007329251 -0.000558326 -0.000808255 -0.003108887 0.005982884 -0.001032343 -0.000951229 0.000896801 0.007427341 0.007433440 0.000651756 -0.000687422 -0.003253850 -0.005721658 -0.001191229 -0.001075339 -0.001438280 0.007237180 0.000960836 0.000905213 -0.007433162 -0.007335963 -0.000574864 0.000806041 0.003105912 0.005979865 0.001023405 0.001075210 -0.001440365 -0.007292450 -0.007423947 0.000660066 0.000661591 0.003233461 -0.005669762 0.001159850 0.012220098 0.005012690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -471.007922187448 -471.007939049415 -0.000016861966 -471.007939016904 0.000000032511 -471.007939094487 -0.000000077583 -471.007939094966 -0.000000000479 -471.007939095028 -0.000000000062 -471.007939095037 -0.000000000009 -471.007939095 7 4.682428680755e+02 -2.611588881053e+03 9.119927187562e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 939524096 MDV= 838648481 LenX= 838648481 LenY= 838619816 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -9.892622 -9.892618 -9.886804 -9.886803 -9.878496 -9.878479 -9.878418 -9.878400 -9.873303 -9.873301 -9.873284 -9.873282 -0.752107 -0.721692 -0.687846 -0.657049 -0.634231 -0.605790 -0.601514 -0.550366 -0.531308 -0.503116 -0.484043 -0.483301 -0.422225 -0.395565 -0.388498 -0.377533 -0.375685 -0.365525 -0.363247 -0.360337 -0.337269 -0.328957 -0.328680 -0.324052 -0.323067 -0.297158 -0.296599 -0.294954 -0.286111 -0.276765 -0.272750 -0.272633 -0.262853 -0.258765 -0.239663 -0.234367 0.086755 0.089463 0.102717 0.103175 0.103675 0.104998 0.116188 0.123183 0.128018 0.132753 0.137338 0.148193 0.155349 0.162836 0.163216 0.165125 0.166042 0.167622 0.173808 0.185969 0.186522 0.189388 0.194234 0.196323 0.201965 0.205347 0.209622 0.214924 0.228266 0.229087 0.239254 0.242746 0.251863 0.258246 0.270380 0.288511 0.294562 0.297179 0.321049 0.321173 0.325261 0.325866 0.328506 0.342511 0.347822 0.350590 0.353002 0.372629 0.378887 0.395133 0.404504 0.406714 0.413737 0.424737 0.430050 0.448677 0.477971 0.484364 0.503825 0.514299 0.523263 0.525290 0.526780 0.533080 0.559854 0.590410 0.605895 0.642756 0.711925 0.766011 0.773423 0.785902 0.822378 0.857640 0.886611 0.899208 0.940966 0.957255 0.969121 1.012815 1.019045 1.040487 1.045482 1.052971 1.062818 1.089534 1.092358 1.095167 1.100759 1.103846 1.124129 1.128569 1.142357 1.143837 1.174451 1.194535 1.209002 1.210743 1.220517 1.240757 1.298573 1.315451 1.330084 1.347891 1.355377 1.509023 1.537765 1.547916 22.460236 22.541599 22.595751 22.628023 22.645305 22.649190 22.656682 22.685082 22.690369 22.707314 22.712256 22.744203 15.959428 15.959976 15.958928 15.959126 15.957672 15.958597 15.955858 15.956908 15.956225 15.956463 15.957349 15.957573 1.279416 1.320241 1.348697 1.375002 1.434453 1.319234 1.363652 1.398111 1.382880 1.393914 0.993614 1.222998 0.881256 1.000371 0.928788 0.960099 0.996877 1.132419 1.074868 0.988379 1.072223 1.115564 1.002339 1.028606 1.109511 1.245769 1.115200 1.167745 1.120532 1.141724 1.342423 1.355280 1.116599 1.055018 1.445324 1.398204 1.072961 1.106086 1.025615 0.987948 1.156743 0.999585 1.039517 1.076535 0.925249 0.800928 1.008860 0.861897 1.315565 0.938483 1.429462 1.347226 0.778590 1.120765 1.210379 0.883719 1.300350 1.012010 1.212686 1.348211 1.446806 1.000335 0.989154 1.000597 1.456183 1.164236 1.355462 1.177309 1.581973 1.458591 1.807706 1.506189 1.698585 1.361941 1.479789 1.373758 1.912208 1.050117 1.658670 1.392522 1.480999 1.338093 1.213889 1.512909 1.947370 1.495099 2.246848 1.385047 2.622207 2.240484 1.773383 2.104118 2.023636 2.542049 2.133548 2.745121 2.061777 2.047563 2.403962 2.354082 2.130833 2.058437 1.434190 1.984986 1.974973 1.956760 2.306282 1.633320 2.492928 2.702172 3.058204 2.832013 3.067739 3.168212 3.057063 3.163898 2.996166 3.024432 3.096089 2.586995 2.612966 2.645535 2.913710 2.660298 2.824500 2.713126 2.778825 2.646512 2.587953 2.584805 2.703775 2.544629 2.795426 2.692124 2.621797 2.683107 2.652444 2.676178 2.672194 2.672996 2.875394 2.976246 2.995042 3.004401 57.420343 57.415672 57.410101 57.411827 57.405916 57.400531 57.398653 57.383973 57.373901 57.371269 57.385474 57.390735 4.682428680755D+02 PT1043.200S 2017-07-15T00:32:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.046714 0.047002 -0.522218 -0.524213 -0.522165 -0.524201 -0.045269 -0.045324 -0.765165 -0.767524 -0.765165 -0.767492 0.210814 0.210654 0.202803 0.218005 0.220449 0.203372 0.202746 0.218044 0.220386 0.203392 0.215489 0.215479 0.210819 0.230177 0.211410 0.210622 0.231679 0.212006 0.211413 0.210850 0.230135 0.212042 0.210620 0.231613 0.00000 -9.87848 -9.87842 -9.87840 -9.87330 -9.87330 -9.87328 -9.87328 -0.75211 -0.72169 -0.68785 -0.65705 -0.63423 -0.60579 -0.60151 -0.55037 -0.53131 -0.50312 -0.48404 -0.48330 -0.42222 -0.39557 -0.38850 -0.37753 -0.37569 -0.36552 -0.36325 -0.36034 -0.33727 -0.32896 -0.32868 -0.32405 -0.32307 -0.29716 -0.29660 -0.29495 -0.28611 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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|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 1.17436 0.81411 0.72333 0.55955 0.85857 0.85622 0.88826 -0.00801 -0.01768 0.10622 1.17436 0.81411 0.72333 0.55955 0.85857 0.85622 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0.51603 0.29144 0.51603 0.29144 0.51132 0.28061 0.51401 0.26032 0.51009 0.28461 0.51131 0.28067 0.51401 0.26023 0.51009 0.28455 0.51009 0.28461 0.51132 0.28061 0.51401 0.26032 0.51009 0.28456 0.51131 0.28067 0.51401 0.26023 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.045061 0.045060 -0.484542 -0.484783 -0.484544 -0.484782 -0.036296 -0.036297 -0.740756 -0.740920 -0.740756 -0.740919 0.181237 0.181238 0.188286 0.206679 0.207011 0.188306 0.188286 0.206683 0.207006 0.188306 0.192536 0.192536 0.208075 0.225667 0.205300 0.208025 0.225763 0.205353 0.205301 0.208074 0.225668 0.205352 0.208026 0.225763 0.00000 -5.36909247e-07 -2.32022818e-04 -8.08182151e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0006 0.0000 0.0006 -80.3396 -79.8787 -77.9727 0.0000 -0.3801 0.0000 -0.9426 -0.4816 1.4243 0.0000 -0.3801 0.0000 -0.0048 0.5702 0.0241 -0.0015 0.1996 0.0083 -0.0015 0.1568 0.0082 -0.0169 -3611.0472 -739.9994 -185.8059 -0.0009 -47.7771 -0.0027 0.0030 -8.5252 0.0029 -756.8107 -635.1806 -159.1661 0.0008 -8.8251 -0.0010 0 -471.0079391 4.931E-9 2.54E-5 -0.7008177,-0.3580932,1.0589109,-0.0000186,-0.2825853,0.000019 C01 [X(C12H24)] -0.0000005 -0.000232 -0.0000008 @ 0.000056147 0.000008597 -0.000014439 -0.000055658 0.000008630 0.000014556 0.000036290 -0.000003544 -0.000021523 0.000086120 0.000019642 -0.000054627 -0.000037197 -0.000004145 0.000021231 -0.000085813 0.000019716 0.000054589 -0.000100218 0.000003971 0.000003706 0.000099526 0.000005271 -0.000003600 0.000022534 0.000005286 0.000029790 -0.000025905 0.000003759 0.000035160 -0.000021478 0.000004399 -0.000029477 0.000024915 0.000003078 -0.000035774 -0.000011177 -0.000008036 0.000000531 0.000011220 -0.000007800 -0.000000601 -0.000010009 0.000008717 0.000004731 -0.000015318 0.000004606 0.000021904 0.000022407 -0.000024792 0.000021880 -0.000007700 -0.000001512 0.000012084 0.000010100 0.000008688 -0.000004845 0.000014626 0.000005036 -0.000021802 -0.000021633 -0.000024486 -0.000021818 0.000007745 -0.000001713 -0.000011912 0.000006572 -0.000010278 0.000010801 -0.000006352 -0.000010314 -0.000010853 0.000021797 0.000003189 0.000000990 0.000016421 0.000013293 -0.000009056 -0.000002586 0.000005129 0.000006198 0.000016644 -0.000007313 -0.000006312 -0.000012819 -0.000026711 -0.000005996 -0.000000713 0.000005877 -0.000000393 0.000002514 0.000005023 -0.000006135 -0.000021724 0.000003264 -0.000000787 -0.000015860 0.000013594 0.000008949 0.000001020 0.000005724 0.000000441 -0.000016618 -0.000007335 0.000006191 0.000012180 -0.000026509 0.000006217 144.1284 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/rA:36CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s7;s8;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000140972 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/rA:36CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s7;s8;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20275.inp" -scrdir="/scratch/" chk=000140972-Freq.chk nprocshared=8 mem=21GB #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 000140972 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000093 0.000024 0.015043 0.003928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.513566e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 760.3453589926 168 384 168 48 48 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 36 36 36 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 0 144.1284 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/rA:36CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s7;s8;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.067987 0.000000 1.550917 2.583179 0.000000 1.550914 2.583323 2.520067 0.000000 2.583178 1.550919 1.547160 2.957111 0.000000 2.583321 1.550914 2.957109 1.547192 2.520070 0.000000 1.563470 4.514088 2.586442 2.587161 3.974115 3.974685 0.000000 4.514084 1.563469 3.974117 3.974681 2.586446 2.587156 6.019159 0.000000 2.584354 5.452256 3.061056 3.966771 4.509574 5.167493 1.549874 6.885416 0.000000 2.585027 5.452259 3.966737 3.060468 5.167969 4.510084 1.549890 6.886212 2.526478 0.000000 5.452263 2.584361 4.509588 5.167500 3.061065 3.966773 6.885428 1.549878 7.551098 7.962600 0.000000 5.452253 2.585023 5.167966 4.510078 3.966738 3.060461 6.886211 1.549888 7.962588 7.551205 2.526476 0.000000 1.114895 3.440424 2.171349 2.171359 2.833689 2.834014 2.175140 4.664452 2.811330 2.814467 5.671755 5.670603 0.000000 3.440430 1.114895 2.833694 2.834019 2.171351 2.171360 4.664464 2.175139 5.671761 5.670616 2.811342 2.814458 4.092251 0.000000 2.176411 2.864081 1.111816 2.801007 2.181945 3.371858 2.792581 4.306531 3.363242 4.233399 4.690183 5.351799 3.085257 2.662200 0.000000 2.196871 3.524593 1.106163 3.491906 2.172984 3.961345 2.834060 4.755997 2.700438 4.276988 5.094584 6.078906 2.504088 3.826820 1.779465 0.000000 2.196787 3.524591 3.491831 1.106138 3.961083 2.172877 2.835327 4.756558 4.276403 2.700554 6.078614 5.094405 2.503838 3.827193 3.818868 4.352891 0.000000 2.176504 2.864651 2.801340 1.111833 3.372435 2.181973 2.793169 4.307479 4.235062 3.360296 5.350594 4.692373 3.085325 2.663035 2.623112 3.819093 1.779462 0.000000 2.864083 2.176413 2.181947 3.371865 1.111816 2.801015 4.306530 2.792580 4.690165 5.351806 3.363236 4.233399 2.662199 3.085259 3.096746 2.488860 4.196070 4.058398 0.000000 3.524591 2.196871 2.172983 3.961343 1.106163 3.491907 4.755991 2.834069 5.094570 6.078906 2.700454 4.276990 3.826816 2.504084 2.488855 2.477345 5.008498 4.197101 1.779466 0.000000 3.524591 2.196787 3.961082 2.172879 3.491834 1.106138 4.756566 2.835319 6.078611 5.094414 4.276403 2.700545 3.827190 2.503837 4.196063 5.008500 2.477409 2.488364 3.818875 4.352891 0.000000 2.864646 2.176501 3.372431 2.181972 2.801341 1.111833 4.307477 2.793158 5.350578 4.692376 4.235054 3.360288 2.663026 3.085323 4.058390 4.197103 2.488362 3.096743 2.623119 3.819094 1.779463 0.000000 2.170940 4.630528 2.807149 2.810383 4.233508 4.235625 1.112995 6.190708 2.167984 2.168085 6.959204 6.961952 3.079204 4.510022 2.553572 3.175641 3.180850 2.557165 4.810699 4.886298 4.889127 4.812991 0.000000 4.630521 2.170940 4.233512 4.235617 2.807159 2.810373 6.190703 1.112996 6.959186 6.961946 2.167986 2.168082 4.510005 3.079204 4.810702 4.886308 4.889112 4.812988 2.553578 3.175663 3.180837 2.557148 6.549571 0.000000 3.543884 6.458605 4.089734 4.777792 5.577713 6.100314 2.197490 7.927734 1.106097 2.708753 8.598069 8.947107 3.801961 6.594261 4.227739 3.735119 4.948879 4.921665 5.794522 6.133372 6.939508 6.319310 2.542846 8.033167 0.000000 2.889371 5.330569 2.765690 4.324321 4.210670 5.364833 2.219251 6.726120 1.103969 3.506315 7.173675 7.908679 3.242836 5.469321 2.934095 2.144839 4.867136 4.484491 4.492443 4.572879 6.324416 5.629328 2.504618 6.870354 1.782205 0.000000 2.826201 5.657729 3.387754 4.273042 4.626390 5.309241 2.200207 6.968588 1.107880 2.835906 7.678845 8.108842 2.598020 6.075692 3.982824 2.902045 4.487325 4.787595 4.539078 5.262666 6.277994 5.260152 3.097803 6.864706 1.786900 1.788625 0.000000 3.544224 6.459317 4.777173 4.091061 6.100194 5.579367 2.197451 7.928929 2.706757 1.106100 8.947054 8.599813 3.802923 6.594671 4.920620 4.947578 3.737658 4.228151 6.319041 6.939127 6.135248 5.796825 2.544588 8.035444 2.417789 3.711335 3.114623 0.000000 2.892417 5.332895 4.324854 2.768129 5.367327 4.215131 2.219214 6.730251 3.506007 1.103960 7.910426 7.177182 3.250591 5.468778 4.481229 4.868046 2.150885 2.930404 5.633985 6.325891 4.576421 4.500347 2.503100 6.878453 3.711380 4.383348 3.876862 1.782171 0.000000 2.825046 5.654787 4.273503 3.381740 5.309019 4.621855 2.200374 6.966254 2.838272 1.107890 8.107831 7.673488 2.599813 6.071749 4.786522 4.490602 2.893714 3.975405 5.260886 6.278431 5.256432 4.536266 3.097871 6.864528 3.121140 3.878011 2.700072 1.786898 1.788628 0.000000 5.657682 2.826171 4.626333 5.309215 3.387692 4.273024 6.968544 2.200210 7.678781 8.108808 1.107880 2.835948 6.075635 2.597996 4.539025 5.262599 6.277971 5.260135 3.982758 2.901969 4.487326 4.787571 6.864669 3.097803 8.668704 7.235001 7.958429 9.036906 8.009568 8.398895 0.000000 6.458622 3.543885 5.577742 6.100315 4.089767 4.777788 7.927753 2.197491 8.598087 8.947123 1.106096 2.708712 6.594278 3.801945 5.794541 6.133414 6.939504 6.319306 4.227777 3.735164 4.948857 4.921668 8.033183 2.542880 9.657678 8.235911 8.668795 9.957141 8.860053 9.035187 1.786900 0.000000 5.330623 2.889417 4.210745 5.364884 2.765748 4.324350 6.726186 2.219253 7.173727 7.908737 1.103969 3.506308 5.469346 3.242910 4.492541 4.572952 6.324454 5.629401 2.934103 2.144930 4.867158 4.484489 6.870436 2.504589 8.235946 6.699694 7.235113 8.857158 8.009829 8.009210 1.788627 1.782204 0.000000 5.654861 2.825091 5.309067 4.621947 4.273532 3.381825 6.966340 2.200372 8.107896 7.673589 2.838217 1.107891 6.071813 2.599852 5.260928 6.278470 5.256532 4.536363 4.786548 4.490603 2.893816 3.975478 6.864620 3.097872 9.035243 8.009227 8.399001 8.665944 7.230869 7.947804 2.700058 3.120998 3.877982 0.000000 6.459293 3.544224 6.100195 5.579340 4.777177 4.091024 7.928915 2.197449 8.947028 8.599785 2.706799 1.106101 6.594623 3.802947 6.319057 6.939131 6.135204 5.796821 4.920601 4.947604 3.737616 4.228088 8.035450 2.544543 9.957113 8.857094 9.036918 9.660570 8.241516 8.665802 3.114757 2.417791 3.711336 1.786898 0.000000 5.332828 2.892364 5.367269 4.215047 4.324822 2.768060 6.730179 2.219212 7.910353 7.177112 3.506013 1.103960 5.468727 3.250506 5.633905 6.325847 4.576338 4.500245 4.481226 4.868021 2.150788 2.930377 6.878375 2.503136 8.859980 8.009712 8.009546 8.241471 6.708227 7.230704 3.876877 3.711384 4.383349 1.788628 1.782173 0.000000 C12H24 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 0 144.1284 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/rA:36CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s7;s8;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1045237 0.4089500 0.3562683 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= 7260 NPrTT= 35304 LenC2= 6830 LenP2D= 22944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.45D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -470.635530038548 -470.747613738286 -0.112083699738 -471.006038252783 -0.258424514497 -471.006494521566 -0.000456268784 -471.008278315812 -0.001783794246 -471.008294441746 -0.000016125934 -471.007930712953 0.000363728793 -471.007930979073 -0.000000266121 -471.007931209427 -0.000000230353 -471.007931260109 -0.000000050683 -471.007931261006 -0.000000000897 -471.007931261145 -0.000000000139 -471.007931261158 -0.000000000013 -471.007931261 13 4.682429034319e+02 -2.611588927396e+03 9.119927337100e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289560. IVT= 105934 IEndB= 105934 NGot= 2818572288 MDV= 2717696049 LenX= 2717696049 LenY= 2717667384 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= 14196 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103193978. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.76D-15 1.00D-09 XBig12= 1.09D+02 3.51D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.76D-15 1.00D-09 XBig12= 3.82D+00 4.05D-01. 108 vectors produced by pass 2 Test12= 5.76D-15 1.00D-09 XBig12= 7.62D-03 1.08D-02. 108 vectors produced by pass 3 Test12= 5.76D-15 1.00D-09 XBig12= 9.24D-07 1.02D-04. 38 vectors produced by pass 4 Test12= 5.76D-15 1.00D-09 XBig12= 3.94D-11 7.75D-07. 3 vectors produced by pass 5 Test12= 5.76D-15 1.00D-09 XBig12= 2.21D-15 6.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 473 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.298 0.000 122.650 -0.520 0.000 104.430 201.099 0.000 192.031 -0.453 0.000 194.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1318.200S 2017-07-15T00:35:41.000+02:00 -9.89262 -9.89262 -9.88680 -9.88680 -9.87850 -9.87848 -9.87842 -9.87840 -9.87330 -9.87330 -9.87328 -9.87328 -0.75211 -0.72169 -0.68785 -0.65705 -0.63423 -0.60579 -0.60151 -0.55037 -0.53131 -0.50312 -0.48404 -0.48330 -0.42222 -0.39557 -0.38850 -0.37753 -0.37569 -0.36553 -0.36325 -0.36034 -0.33727 -0.32896 -0.32868 -0.32405 -0.32307 -0.29716 -0.29660 -0.29495 -0.28611 -0.27676 -0.27275 -0.27263 -0.26285 -0.25877 -0.23966 -0.23437 0.08675 0.08946 0.10272 0.10317 0.10367 0.10500 0.11619 0.12318 0.12802 0.13275 0.13734 0.14819 0.15535 0.16284 0.16322 0.16512 0.16604 0.16762 0.17381 0.18597 0.18652 0.18939 0.19423 0.19632 0.20197 0.20535 0.20962 0.21492 0.22827 0.22909 0.23925 0.24275 0.25186 0.25825 0.27038 0.28851 0.29456 0.29718 0.32105 0.32117 0.32526 0.32587 0.32851 0.34251 0.34782 0.35059 0.35300 0.37263 0.37889 0.39513 0.40451 0.40671 0.41374 0.42474 0.43005 0.44868 0.47797 0.48436 0.50382 0.51430 0.52326 0.52529 0.52678 0.53308 0.55986 0.59041 0.60589 0.64276 0.71193 0.76601 0.77343 0.78590 0.82238 0.85764 0.88661 0.89921 0.94097 0.95726 0.96912 1.01282 1.01905 1.04049 1.04548 1.05297 1.06282 1.08953 1.09236 1.09517 1.10076 1.10385 1.12413 1.12857 1.14236 1.14384 1.17445 1.19454 1.20900 1.21074 1.22052 1.24076 1.29857 1.31545 1.33008 1.34789 1.35538 1.50902 1.53776 1.54792 22.46024 22.54160 22.59575 22.62802 22.64531 22.64919 22.65668 22.68508 22.69037 22.70731 22.71226 22.74420 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.045081 0.045081 -0.484545 -0.484787 -0.484547 -0.484785 -0.036324 -0.036325 -0.740740 -0.740903 -0.740739 -0.740902 0.181230 0.181230 0.188284 0.206680 0.207012 0.188305 0.188284 0.206684 0.207008 0.188305 0.192539 0.192539 0.208072 0.225666 0.205296 0.208023 0.225761 0.205349 0.205297 0.208072 0.225666 0.205347 0.208023 0.225762 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.226311 0.226311 -0.089581 -0.089469 -0.089579 -0.089473 0.156215 0.156214 -0.101705 -0.101770 -0.101705 -0.101769 0.00000 4.26980618e-08 2.31366577e-04 4.00463480e-07 1.55297855e+02 -4.49582011e-06 1.22650212e+02 -5.20122578e-01 1.99571260e-05 1.04430301e+02 -18.1957 -1.8928 -0.0007 -0.0004 -0.0002 15.0080 36.0465 50.5500 52.8375 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0460 50.5392 52.6796 132.0363 164.4753 172.4246 194.5928 211.1526 213.2184 216.3966 250.8475 268.5165 340.3192 379.5642 380.8145 386.2879 402.2112 432.4373 456.2039 470.1176 487.8120 534.0749 763.4346 780.5582 825.3901 844.6569 864.8487 891.2317 910.2459 911.0751 932.7714 944.0543 946.6834 955.1020 970.4776 1001.2745 1017.4819 1058.4644 1076.0708 1094.3362 1107.0450 1110.5272 1129.8749 1166.4973 1170.4302 1175.4913 1175.6615 1219.6759 1223.7940 1247.5169 1262.6015 1282.1486 1284.4869 1301.9082 1312.7290 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