Gaussian 09 GINC-KIMIK2108 CBGUSER 000000718 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.00452199999995 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,6,5,4,11,12,14,9,10,13,8,7,3,2,1/E:(10,11)(13,14)/CRV:12.1,15.1,19.4,20.4/rA:34P4P4OOOOOOOOOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;s1;s2;s3s4;s5s15;s6s16;s3s17;s7s15;s8s18;s16;s17;s18;s19;s19;s20;s20;s4;s5;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6623.inp" -scrdir="/scratch/" chk=000000718.chk nprocshared=8 mem=21GB #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 000000718 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 31 31 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 15 15 16 16 17 17 18 18 19 19 20 20 7 9 10 13 8 11 12 14 15 18 15 28 16 29 17 30 19 20 31 32 33 34 16 19 17 21 18 22 20 23 24 25 26 27 1.619 1.6172 1.6171 1.5007 1.619 1.6172 1.6171 1.5007 1.437 1.4404 1.43 0.9712 1.4213 0.9724 1.4255 0.9725 1.4172 1.4172 0.9809 0.9808 0.9808 0.9809 1.5303 1.5235 1.5175 1.0955 1.5277 1.094 1.5221 1.0963 1.0949 1.0957 1.0954 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 10 8 8 8 11 11 12 15 15 16 17 1 2 1 1 2 2 3 3 3 4 4 16 5 5 5 15 15 17 6 6 6 16 16 18 3 3 3 17 17 20 7 7 7 15 15 24 8 8 8 18 18 26 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 9 10 11 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 13 10 13 13 11 12 14 12 14 14 18 28 29 30 19 20 31 32 33 34 4 16 19 16 19 19 15 17 21 17 21 21 16 18 22 18 22 22 17 20 23 20 23 23 15 24 25 24 25 25 18 26 27 26 27 27 103.7274 102.902 114.9899 103.2927 115.3128 114.9799 103.7309 102.9019 114.9848 103.2912 115.3105 114.9857 109.4665 109.1699 107.53 107.4266 118.4866 118.4815 118.9305 118.9354 118.9384 118.9272 110.0128 105.4822 108.916 108.13 109.281 114.9168 111.9649 108.2766 108.7255 102.343 112.1631 113.2512 108.8053 109.4011 107.6284 103.6353 113.9621 113.2818 107.2132 107.6124 108.2868 113.0647 110.8221 109.6541 108.7078 110.6461 109.0659 111.2712 109.5104 107.607 108.7182 108.844 110.9533 110.358 111.1907 106.7461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 13 7 10 13 7 9 13 11 12 14 8 12 14 8 11 14 18 18 18 15 15 15 28 28 28 29 29 29 30 30 30 1 1 1 2 2 2 3 3 3 4 4 4 19 19 19 3 3 3 4 4 4 16 16 16 5 5 5 15 15 15 21 21 21 6 6 6 16 16 16 22 22 22 3 3 3 17 17 17 23 23 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 7 7 9 9 9 10 10 10 8 8 8 11 11 11 12 12 12 15 15 15 18 18 18 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 31 31 31 32 32 32 20 20 20 33 33 33 34 34 34 4 16 19 17 20 23 3 16 19 15 17 21 16 18 22 15 24 25 18 26 27 5 17 21 5 17 21 5 17 21 7 24 25 7 24 25 7 24 25 6 18 22 6 18 22 6 18 22 3 20 23 3 20 23 3 20 23 8 26 27 8 26 27 8 26 27 53.1688 -54.2151 179.9993 175.3965 -77.5125 48.7692 -173.8443 78.4414 -48.0523 -66.8251 -174.2086 60.0018 175.2312 -77.6772 48.6093 -173.7963 78.4862 -48.0072 93.7765 -22.6166 -146.4681 2.1052 124.0203 -117.5189 -84.0278 30.6927 156.4389 177.0998 65.0173 -58.4132 65.1623 177.7411 -58.7817 -179.9966 -57.5238 60.6556 149.9988 -89.7525 27.4216 -81.9961 33.7514 155.4519 160.335 -83.9175 37.783 37.9764 153.7239 -84.5756 177.5885 55.4947 -63.342 -62.2033 175.7029 56.8663 59.5327 -62.5611 178.6023 -156.8761 86.7841 -36.7811 84.732 -31.6078 -155.173 -36.2204 -152.5601 83.8746 -96.6703 144.892 21.3159 19.2487 -99.1889 137.235 143.2586 24.8209 -98.7552 -178.6809 62.0126 -56.2473 -60.4755 -179.782 61.9581 63.7415 -55.5649 -173.8248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61186 LenC2= 10012 LenP2D= 30913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.50D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00238 0.00410 0.00563 0.00643 0.00899 0.01177 0.01217 0.01572 0.01672 0.02021 0.02356 0.02936 0.03471 0.03579 0.03927 0.04261 0.05028 0.05706 0.05775 0.05889 0.06087 0.06395 0.06455 0.06656 0.07155 0.07449 0.07973 0.08380 0.09219 0.10565 0.11272 0.11360 0.11716 0.12507 0.12785 0.12876 0.13230 0.13708 0.13885 0.14311 0.14655 0.15076 0.15822 0.15896 0.16111 0.16282 0.16684 0.17014 0.17584 0.17800 0.18868 0.19531 0.21793 0.22053 0.22330 0.24571 0.25905 0.28068 0.28750 0.28942 0.29583 0.30453 0.33354 0.34109 0.34164 0.34180 0.34214 0.34258 0.34308 0.34640 0.35107 0.35646 0.38395 0.38815 0.40202 0.41451 0.42217 0.42488 0.44005 0.45121 0.46098 0.46818 0.47828 0.49007 0.51196 0.51276 0.51537 0.52879 0.53345 0.53903 0.56756 0.69849 0.76147 0.89408 1.67817 RFO step: Lambda=-3.36161313D-07. 1 2 3 0.00128679 0.00000133 0.00000000 0.00000087 0.00000027 0.00000027 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 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 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 3.31446 3.26495 3.18179 2.98867 3.22197 3.28409 3.23123 2.98963 2.79781 2.82543 2.76282 1.89920 2.74540 1.89552 2.81348 1.86852 2.78655 2.83754 1.87339 1.95433 1.87175 1.87310 2.94257 2.89724 2.93803 2.08922 2.91385 2.08256 2.91678 2.08297 2.07724 2.08965 2.08004 2.08366 1.82547 1.81599 1.93442 1.73053 1.99996 2.12407 1.73305 1.76786 2.08737 1.72716 2.03168 2.05382 1.89910 1.89198 1.94863 1.92455 2.08532 2.10524 1.96925 1.97282 2.01197 2.01162 1.91139 1.82534 1.87281 1.90120 1.90740 2.04139 1.88424 1.93267 1.95617 1.75295 1.94334 1.98246 1.91323 1.85503 1.93077 1.79402 1.98959 1.97239 1.84320 1.85438 1.88879 2.00386 1.91702 1.94914 1.92724 1.84694 1.95721 1.89356 1.91163 1.92554 1.88311 1.86425 1.94432 1.93895 1.90643 1.92636 1.14015 -0.66742 -2.97891 1.78911 -2.62276 -0.33239 -0.38488 -2.26389 1.81137 -1.29816 -3.06378 0.93029 -3.00798 -1.20854 1.00983 -1.65224 2.86058 0.65739 1.65595 -0.37923 -2.55870 -0.07698 2.05863 -2.12902 -1.16039 0.82626 3.07586 2.66302 0.75983 -1.47369 1.54185 -2.81405 -0.66678 1.71614 -2.52128 -0.42103 2.32977 -1.86749 0.23735 -1.35207 0.67224 2.77684 2.88890 -1.36997 0.73463 0.71617 2.74048 -1.43810 -3.06834 1.19811 -0.90467 -0.99723 -3.01396 1.16645 1.17236 -0.84437 -2.94715 -3.03716 1.27872 -0.86227 1.25830 -0.70901 -2.85000 -0.81803 -2.78534 1.35685 -1.50951 2.73700 0.52345 0.50029 -1.53639 2.53324 2.65279 0.61611 -1.59744 -2.85510 1.39014 -0.73893 -0.82482 -2.86276 1.29135 1.37219 -0.66575 -2.79482 0.00008 -0.00010 0.00023 -0.00008 -0.00005 -0.00009 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00006 0.00001 -0.00001 0.00008 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00006 0.00009 -0.00007 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00006 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00061 -0.00006 0.00044 -0.00019 -0.00026 -0.00018 -0.00011 0.00001 -0.00019 0.00015 0.00021 0.00003 -0.00002 -0.00003 0.00010 -0.00004 0.00014 0.00020 -0.00007 -0.00004 -0.00004 -0.00003 -0.00017 0.00001 -0.00013 0.00000 0.00021 -0.00004 -0.00010 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00052 0.00007 0.00047 0.00045 -0.00003 -0.00049 0.00011 0.00014 -0.00043 -0.00031 0.00043 0.00007 -0.00009 0.00021 0.00032 0.00011 -0.00019 0.00016 -0.00003 -0.00061 0.00018 0.00022 0.00009 -0.00003 -0.00007 0.00004 -0.00022 0.00020 -0.00013 0.00012 -0.00001 0.00003 0.00003 -0.00004 -0.00005 0.00006 -0.00006 0.00002 0.00004 0.00000 0.00001 -0.00007 -0.00006 -0.00002 -0.00012 0.00024 0.00000 -0.00009 0.00015 0.00012 -0.00022 0.00005 0.00004 -0.00013 0.00000 0.00022 -0.00008 -0.00006 -0.00091 -0.00125 -0.00100 0.00007 0.00016 -0.00014 0.00126 0.00164 0.00161 -0.00031 -0.00005 0.00006 0.00087 0.00097 0.00107 0.00188 0.00181 0.00147 -0.00091 -0.00098 -0.00116 0.00108 0.00103 0.00124 -0.00024 -0.00021 -0.00008 -0.00060 -0.00062 -0.00066 0.00104 0.00107 0.00107 0.00045 0.00054 0.00064 0.00034 0.00056 0.00041 0.00044 0.00054 0.00053 0.00034 0.00044 0.00042 0.00044 0.00055 0.00053 0.00071 0.00075 0.00074 0.00066 0.00070 0.00069 0.00068 0.00072 0.00071 0.00013 0.00007 0.00003 0.00021 0.00016 0.00012 0.00018 0.00012 0.00008 -0.00073 -0.00065 -0.00085 -0.00076 -0.00067 -0.00088 -0.00069 -0.00061 -0.00082 0.00149 0.00150 0.00148 0.00145 0.00146 0.00144 0.00148 0.00148 0.00146 0.00017 -0.00015 0.00020 -0.00006 -0.00015 -0.00019 -0.00004 -0.00004 -0.00011 0.00003 0.00000 -0.00008 -0.00010 0.00000 -0.00002 -0.00001 0.00007 -0.00003 0.00002 0.00020 -0.00002 -0.00002 -0.00007 -0.00002 0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00003 0.00014 -0.00015 0.00001 0.00021 -0.00025 0.00007 -0.00002 0.00000 -0.00007 0.00004 0.00015 -0.00008 -0.00001 -0.00024 -0.00008 -0.00002 0.00004 0.00016 0.00023 0.00023 0.00035 0.00017 0.00003 -0.00002 0.00010 -0.00020 -0.00001 0.00011 -0.00007 -0.00002 0.00008 -0.00005 0.00008 -0.00004 0.00006 -0.00001 0.00007 -0.00010 0.00002 -0.00005 -0.00004 -0.00002 -0.00002 -0.00011 0.00007 0.00011 -0.00005 -0.00011 0.00004 -0.00010 0.00018 0.00003 -0.00006 0.00000 0.00000 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0.00002 -0.00001 0.00003 -0.00037 -0.00008 0.00048 0.00066 -0.00028 -0.00042 0.00009 0.00014 -0.00050 -0.00027 0.00058 -0.00001 -0.00010 -0.00003 0.00024 0.00008 -0.00015 0.00032 0.00020 -0.00038 0.00053 0.00039 0.00012 -0.00006 0.00003 -0.00017 -0.00023 0.00032 -0.00020 0.00010 0.00006 -0.00003 0.00012 -0.00008 0.00000 0.00005 0.00001 -0.00008 0.00006 -0.00005 -0.00003 -0.00008 -0.00008 -0.00013 -0.00005 0.00035 -0.00005 -0.00020 0.00019 0.00002 -0.00005 0.00009 -0.00002 -0.00013 0.00001 0.00034 -0.00012 -0.00007 -0.00129 -0.00186 -0.00160 -0.00077 -0.00074 -0.00095 0.00208 0.00229 0.00236 -0.00224 -0.00201 -0.00173 0.00315 0.00325 0.00336 0.00074 0.00069 0.00017 -0.00127 -0.00111 -0.00146 0.00105 0.00084 0.00115 -0.00125 -0.00134 -0.00122 0.00043 0.00051 0.00048 0.00162 0.00156 0.00154 0.00076 0.00064 0.00072 0.00064 0.00096 0.00080 0.00075 0.00078 0.00073 0.00072 0.00075 0.00069 0.00093 0.00096 0.00091 0.00075 0.00101 0.00093 0.00079 0.00105 0.00096 0.00061 0.00087 0.00078 -0.00025 -0.00027 -0.00019 -0.00005 -0.00007 0.00001 -0.00014 -0.00016 -0.00008 -0.00059 -0.00040 -0.00073 -0.00060 -0.00041 -0.00074 -0.00061 -0.00042 -0.00074 0.00219 0.00216 0.00211 0.00203 0.00200 0.00195 0.00215 0.00213 0.00208 3.31524 3.26473 3.18244 2.98842 3.22156 3.28372 3.23108 2.98960 2.79751 2.82562 2.76303 1.89916 2.74529 1.89548 2.81356 1.86848 2.78676 2.83771 1.87334 1.95449 1.87170 1.87306 2.94232 2.89723 2.93794 2.08923 2.91408 2.08252 2.91670 2.08295 2.07721 2.08967 2.08003 2.08369 1.82510 1.81591 1.93490 1.73119 1.99968 2.12366 1.73314 1.76800 2.08687 1.72689 2.03225 2.05381 1.89900 1.89195 1.94887 1.92463 2.08517 2.10556 1.96945 1.97244 2.01251 2.01200 1.91152 1.82528 1.87284 1.90103 1.90718 2.04171 1.88404 1.93277 1.95623 1.75293 1.94346 1.98239 1.91323 1.85508 1.93078 1.79394 1.98965 1.97234 1.84318 1.85430 1.88870 2.00372 1.91697 1.94948 1.92718 1.84673 1.95740 1.89358 1.91158 1.92563 1.88309 1.86412 1.94432 1.93929 1.90631 1.92628 1.13886 -0.66928 -2.98050 1.78834 -2.62350 -0.33334 -0.38280 -2.26160 1.81373 -1.30040 -3.06579 0.92856 -3.00483 -1.20529 1.01320 -1.65150 2.86127 0.65756 1.65467 -0.38034 -2.56016 -0.07593 2.05946 -2.12787 -1.16164 0.82492 3.07464 2.66345 0.76034 -1.47321 1.54348 -2.81249 -0.66524 1.71690 -2.52065 -0.42031 2.33041 -1.86653 0.23815 -1.35132 0.67302 2.77757 2.88962 -1.36923 0.73533 0.71710 2.74144 -1.43719 -3.06759 1.19912 -0.90374 -0.99644 -3.01291 1.16741 1.17298 -0.84350 -2.94636 -3.03740 1.27845 -0.86246 1.25825 -0.70908 -2.84999 -0.81817 -2.78550 1.35678 -1.51010 2.73660 0.52272 0.49968 -1.53680 2.53251 2.65218 0.61570 -1.59818 -2.85291 1.39230 -0.73682 -0.82279 -2.86076 1.29330 1.37434 -0.66363 -2.79275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000030 0.005706 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.666225e-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 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 15 15 16 16 17 17 18 18 19 19 20 20 7 9 10 13 8 11 12 14 15 18 15 28 16 29 17 30 19 20 31 32 33 34 16 19 17 21 18 22 20 23 24 25 26 27 1.7539 1.7277 1.6837 1.5815 1.705 1.7379 1.7099 1.582 1.4805 1.4952 1.462 1.005 1.4528 1.0031 1.4888 0.9888 1.4746 1.5016 0.9914 1.0342 0.9905 0.9912 1.5571 1.5332 1.5547 1.1056 1.5419 1.102 1.5435 1.1023 1.0992 1.1058 1.1007 1.1026 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 7 7 7 9 9 10 8 8 8 11 11 12 15 15 16 17 1 2 1 1 2 2 3 3 3 4 4 16 5 5 5 15 15 17 6 6 6 16 16 18 3 3 3 17 17 20 7 7 7 15 15 24 8 8 8 18 18 26 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 9 10 11 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 13 10 13 13 11 12 14 12 14 14 18 28 29 30 19 20 31 32 33 34 4 16 19 16 19 19 15 17 21 17 21 21 16 18 22 18 22 22 17 20 23 20 23 23 15 24 25 24 25 25 18 26 27 26 27 27 104.5917 104.0485 110.8339 99.1523 114.5893 121.7005 99.2962 101.291 119.5975 98.9592 116.4066 117.6754 108.8106 108.4024 111.6483 110.2688 119.48 120.6215 112.8299 113.0343 115.2775 115.2571 109.5148 104.584 107.3039 108.9309 109.2862 116.9632 107.9591 110.7338 112.0802 100.4368 111.3453 113.5867 109.6199 106.2855 110.6251 102.7895 113.9949 113.0099 105.6078 106.2481 108.2195 114.8126 109.837 111.6774 110.4225 105.8216 112.1398 108.4931 109.5283 110.3253 107.8943 106.8136 111.4011 111.0935 109.2305 110.372 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 13 7 10 13 7 9 13 11 12 14 8 12 14 8 11 14 18 18 18 15 15 15 28 28 28 29 29 29 30 30 30 1 1 1 2 2 2 3 3 3 4 4 4 19 19 19 3 3 3 4 4 4 16 16 16 5 5 5 15 15 15 21 21 21 6 6 6 16 16 16 22 22 22 3 3 3 17 17 17 23 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 7 7 9 9 9 10 10 10 8 8 8 11 11 11 12 12 12 15 15 15 18 18 18 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 19 19 19 31 31 31 32 32 32 20 20 20 33 33 33 34 34 34 4 16 19 17 20 23 3 16 19 15 17 21 16 18 22 15 24 25 18 26 27 5 17 21 5 17 21 5 17 21 7 24 25 7 24 25 7 24 25 6 18 22 6 18 22 6 18 22 3 20 23 3 20 23 3 20 23 8 26 27 8 26 27 8 26 65.3259 -38.2403 -170.6787 102.5087 -150.2732 -19.0447 -22.0519 -129.7114 103.7837 -74.379 -175.5419 53.3019 -172.3446 -69.2444 57.8592 -94.6666 163.8994 37.6657 94.8789 -21.7282 -146.6027 -4.4107 117.9507 -121.9841 -66.4856 47.3414 176.2339 152.5801 43.535 -84.4363 88.3416 -161.2333 -38.2036 98.3278 -144.4588 -24.1233 133.4862 -106.9994 13.5993 -77.468 38.5163 159.1013 165.522 -78.4938 42.0912 41.0337 157.018 -82.397 -175.803 68.6466 -51.8336 -57.1369 -172.6873 66.8324 67.1715 -48.3789 -168.8591 -174.0162 73.2654 -49.4043 72.095 -40.6234 -163.2931 -46.8698 -159.5883 77.7421 -86.4884 156.8187 29.9915 28.6643 -88.0286 145.1442 151.9936 35.3008 -91.5265 -163.5852 79.6492 -42.3376 -47.2587 -164.0243 73.9889 78.6208 -38.1448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.00452199999995 AuxInfo=1/0/N:20,19,18,17,16,15,6,5,4,11,12,14,9,10,13,8,7,3,2,1/E:(10,11)(13,14)/CRV:12.1,15.1,19.4,20.4/rA:34P4P4OOOOOOOOOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;s1;s2;s3s4;s5s15;s6s16;s3s17;s7s15;s8s18;s16;s17;s18;s19;s19;s20;s20;s4;s5;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.688034 0.000000 5.017207 4.941656 0.000000 4.332305 6.800197 2.348667 0.000000 4.395871 4.601472 3.021103 3.638967 0.000000 6.563931 5.198925 3.165972 2.910960 3.586219 0.000000 1.618969 7.492164 3.642546 2.817318 3.185462 4.949516 0.000000 7.941279 1.618989 3.632200 5.451437 4.029608 3.866762 6.595729 0.000000 1.617186 8.139917 5.182288 5.199642 4.206044 7.067263 2.545379 7.650346 0.000000 1.617149 9.375265 5.199319 4.561061 5.451822 7.190948 2.530889 8.493674 2.536351 0.000000 7.906517 1.617200 5.027345 6.597646 3.694595 5.111711 6.807452 2.545467 7.289733 8.823857 0.000000 9.975435 1.617124 6.107810 7.724383 5.700143 5.602128 8.685222 2.530884 9.534918 10.731453 2.536318 0.000000 1.500669 9.764136 6.262799 5.202657 5.258459 7.300117 2.631696 9.057452 2.634873 2.629993 8.834265 10.954254 0.000000 9.200292 1.500669 5.532466 7.649895 5.485016 6.426504 8.156703 2.631639 8.465592 9.745768 2.634852 2.630055 10.386110 0.000000 3.922386 5.728759 1.436980 1.429986 2.447176 2.998988 2.390450 4.539490 4.365228 4.350036 5.434725 6.829950 5.013485 6.487235 0.000000 4.478637 5.051487 2.362333 2.397592 1.421250 2.393578 2.952512 4.055204 4.756897 5.339283 4.469260 5.987377 5.317681 6.057697 1.530270 0.000000 5.933924 4.141983 2.389815 2.984241 2.382304 1.425463 4.382093 2.924192 6.144617 6.641934 3.919624 4.856226 6.820298 5.297120 2.374283 1.517469 0.000000 6.129628 3.850590 1.440447 3.111425 3.032907 2.410936 4.660889 2.389564 6.211763 6.520916 4.099802 4.818419 7.262861 4.680220 2.349342 2.393664 1.527711 0.000000 2.611124 6.550881 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3.491477 4.749961 6.709796 5.265935 2.391444 1.554738 0.000000 6.046501 3.920001 1.495155 3.200207 2.956466 2.425227 4.829317 2.461977 6.821288 5.529401 3.972662 4.936968 7.215613 4.885466 2.419712 2.419957 1.541944 0.000000 2.792175 6.262182 2.427523 2.443104 2.866975 4.427154 1.474581 5.510765 3.338851 3.060148 5.552360 7.646346 4.102647 6.785153 1.533155 2.634420 3.804362 3.668070 0.000000 6.980099 2.787437 2.430901 4.548669 3.061555 3.805723 5.560068 1.501563 7.555523 6.693856 3.314094 4.082596 8.170289 3.465245 3.447888 3.245891 2.599519 1.543496 4.307752 0.000000 4.359138 5.336441 3.363025 2.604435 2.130834 2.699188 3.099244 4.735299 5.741586 4.482673 4.143968 6.172548 4.878621 6.445530 2.213636 1.105565 2.239430 3.407607 3.098839 4.311163 0.000000 6.746186 3.311386 3.364891 4.023165 2.723207 2.141733 5.390115 2.431288 7.882434 6.490995 2.769631 3.795534 7.529051 4.743711 3.396068 2.241702 1.102043 2.218233 4.698872 2.745700 2.754343 0.000000 6.644393 4.534913 2.116841 3.547888 4.036012 2.448642 5.626487 2.886401 7.406416 5.869906 4.817721 5.318071 7.843472 5.528887 3.159749 3.325983 2.178551 1.102259 4.467125 2.203231 4.188242 2.768997 0.000000 3.610212 5.692291 2.721077 3.381812 2.437097 4.919125 2.065561 5.183209 3.940148 4.122507 4.994148 7.188169 4.785165 6.030160 2.151274 2.790693 3.986312 3.775902 1.099228 4.015314 3.391422 4.705243 4.717677 0.000000 2.848303 6.934291 2.598837 2.747784 3.849294 4.970992 2.150860 6.044980 2.917865 2.814036 6.427395 8.362234 4.366272 7.352508 2.169508 3.557619 4.492130 4.048742 1.105795 4.693704 4.078642 5.461008 4.672760 1.809835 0.000000 7.567526 3.375577 2.854019 5.154945 4.069436 4.540869 6.251829 2.102956 7.961519 7.162327 4.250676 4.607874 8.868043 3.726275 4.138787 4.223756 3.531037 2.194723 4.884261 1.100710 5.306610 3.731514 2.440629 4.607169 5.047909 0.000000 6.547779 2.822172 2.518073 4.598408 2.450325 4.324911 5.007533 2.163044 7.028443 6.512628 3.037170 4.383918 7.711440 3.210722 3.273500 3.063449 2.959826 2.172388 3.789964 1.102625 4.130096 3.142695 3.081023 3.259197 4.258564 1.808960 0.000000 4.270709 6.468417 2.639197 1.005015 3.926744 1.838105 3.751042 5.214219 5.498610 3.378481 5.874621 7.270450 5.194364 7.580579 2.018733 2.528654 2.532435 2.970494 3.313894 4.457347 2.630168 3.547332 3.117086 4.135445 3.665664 5.083384 4.715701 0.000000 6.082864 3.085360 3.613476 4.468870 1.003067 3.958511 4.403458 3.141116 7.018108 6.408033 1.790191 4.225361 6.792376 3.994122 3.289191 2.047432 2.578818 3.203800 3.864168 3.047308 2.596950 2.396037 4.235504 3.388393 4.823105 4.110422 2.533917 4.523114 0.000000 6.306080 5.605998 3.991735 3.332310 4.147926 0.988780 5.453998 4.522355 7.699917 5.704968 4.962202 5.855223 6.904106 7.042369 3.628878 2.909461 2.052864 3.282578 5.090546 4.525156 2.794823 2.312369 3.336828 5.560432 5.735595 5.332862 5.007158 2.468930 4.198434 0.000000 2.301518 10.194838 6.293874 5.386374 6.592493 7.970596 3.303311 9.575959 0.991357 3.449824 9.311005 11.619054 2.845064 10.522618 5.380690 6.406545 7.708076 7.668369 4.077453 8.328863 6.359703 8.617866 8.309600 4.525683 3.767747 8.762693 7.721505 6.369878 7.566468 8.483450 0.000000 2.295031 8.065765 3.527933 1.546802 4.819582 4.164981 2.668329 6.954867 3.387407 1.034187 7.352134 9.145634 3.442358 8.907153 2.589219 3.765819 4.492434 4.614451 2.717466 5.871648 3.731642 5.546756 4.916207 3.814001 2.643910 6.374744 5.795878 2.348567 5.701469 4.714359 4.276170 0.000000 8.397982 2.339075 5.730922 6.783934 3.366746 5.682093 6.694983 3.543405 9.299083 8.795484 0.990487 2.910942 8.968855 3.108772 5.649707 4.344616 4.375293 4.946063 6.204173 4.266764 4.712111 3.623880 5.803617 5.574476 7.128827 5.167534 3.890909 6.687874 2.395208 5.697372 9.767855 8.075976 0.000000 10.929948 2.313556 6.862921 8.434348 5.970454 6.540326 9.338533 3.150780 11.755291 10.825584 3.533304 0.991203 11.786143 3.000230 7.474603 6.458877 5.543839 5.554393 8.421281 4.590207 7.098662 4.633013 5.817859 7.945419 9.070668 4.913671 4.963403 8.033043 5.133318 6.635210 12.419697 9.928933 3.777203 0.000000 0.6920159 0.1165323 0.1115476 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= 232 232 233 233 234 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61186 LenC2= 10064 LenP2D= 31190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.11D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1819.78046404560 -1819.59292021638 0.187543829213 -1820.28581599445 -0.692895778067 -1820.44271116160 -0.156895167144 -1820.65059503893 -0.207883877329 -1820.65648722879 -0.005892189868 -1820.65854036510 -0.002053136303 -1820.65886631364 -0.000325948542 -1820.65889081156 -0.000024497923 -1820.65891788209 -0.000027070527 -1820.65891664806 0.000001234026 -1820.65891883261 -0.000002184548 -1820.65891889910 -0.000000066486 -1820.65891898208 -0.000000082983 -1820.65891898384 -0.000000001754 -1820.65891898385 -0.000000000014 -1820.65891898391 -0.000000000058 -1820.65891898394 -0.000000000031 -1820.65891898 18 1.816299785516e+03 -8.597168333826e+03 2.812793457317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 2818572288 MDV= 2371650652 LenX= 2371650652 LenY= 2371590675 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.84693774e-01 -1.72686656e+00 1.45833125e+00 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004453662 0.011393986 0.008616022 0.008161756 0.013984422 -0.002208315 -0.007362704 -0.012926461 -0.021880415 -0.024258102 -0.003686350 -0.012328054 -0.008307036 -0.028445835 -0.013617687 -0.000968326 0.035030343 -0.011030277 0.011265364 0.017480117 0.022234621 0.011223341 0.041147111 0.016651988 0.029339114 -0.052838129 -0.009059300 -0.018273403 0.016094801 -0.055768185 -0.039213952 -0.019127968 0.046143242 0.036684416 0.031578121 0.025716569 -0.055345473 0.004023200 0.063963626 0.021353209 -0.060491276 -0.063682565 -0.016017983 -0.002802072 0.012011097 0.000607599 -0.002586543 0.011199857 0.008575743 -0.004424625 -0.000546280 0.019080207 0.005182333 0.001544908 0.022923906 0.006130040 -0.029591177 -0.025403153 -0.009069213 -0.020956602 -0.006473341 0.008554657 0.003258532 0.005169938 -0.010994441 0.000810142 0.003873401 0.005662524 0.001300839 0.006959780 -0.003583667 0.002388421 0.000356580 0.005458398 -0.006857064 -0.000834300 0.002420561 -0.006575237 -0.007678167 -0.003653193 0.004353725 0.014289203 0.015394714 0.008069142 0.007912078 -0.007784492 0.011831123 -0.000713811 0.007607942 0.016342587 0.001727559 -0.004672972 0.002173681 -0.003534852 0.003374946 -0.002987229 -0.003665461 -0.004437507 0.000762060 0.004093207 0.001006529 -0.002283794 0.063963626 0.020449060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1820.75774378269 -1820.75776895751 -0.000025174822 -1820.75776330255 0.000005654964 -1820.75776975418 -0.000006451639 -1820.75776989175 -0.000000137570 -1820.75776991446 -0.000000022707 -1820.75776992114 -0.000000006680 -1820.75776992148 -0.000000000340 -1820.75776992150 -0.000000000018 -1820.75776992155 -0.000000000047 -1820.75776992 10 1.813802670639e+03 -8.577875267904e+03 2.804472290389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 2818572288 MDV= 2371650652 LenX= 2371650652 LenY= 2371590675 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -76.575693 -76.510313 -18.855568 -18.846326 -18.843110 -18.824922 -18.802041 -18.801354 -18.798864 -18.788066 -18.785929 -18.781648 -18.766134 -18.736364 -10.037021 -10.002793 -9.994573 -9.993303 -9.989810 -9.964785 -6.543818 -6.478822 -4.760265 -4.759986 -4.759754 -4.695461 -4.694950 -4.694606 -1.041477 -1.015816 -0.990625 -0.984073 -0.982578 -0.974727 -0.956324 -0.942951 -0.931269 -0.927606 -0.913994 -0.869848 -0.752248 -0.728061 -0.690225 -0.644378 -0.622415 -0.584306 -0.568453 -0.552558 -0.550090 -0.531364 -0.520626 -0.511087 -0.500956 -0.476575 -0.472260 -0.459436 -0.456229 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0.737779 0.751890 0.758486 0.769611 0.775716 0.786944 0.791163 0.810191 0.813047 0.824820 0.839642 0.843637 0.856621 0.860142 0.878102 0.894588 0.897538 0.909787 0.927194 0.955730 0.967027 0.982950 0.995127 1.007188 1.013775 1.035861 1.053601 1.075812 1.081319 1.107806 1.127408 1.137594 1.144548 1.148875 1.194426 1.218820 1.236214 1.294934 1.308094 1.372573 1.375711 1.459378 1.461062 1.540958 1.548539 1.600064 1.689711 1.703819 1.714228 1.768695 1.798985 1.863358 4.533958 4.587229 4.600373 4.608580 4.631068 4.705083 6.072950 6.145637 22.375394 22.469536 22.521085 22.571192 22.585620 22.600357 41.334520 41.371282 41.414096 41.424795 41.441978 41.463264 41.486065 41.494561 41.525860 41.535583 41.560027 41.577876 166.409632 166.487114 106.133898 106.133764 29.118414 29.117457 29.117430 29.118283 29.116685 29.116394 29.118434 29.117917 29.117840 29.117346 29.116539 29.118928 15.961190 15.958165 15.958474 15.957752 15.958176 15.957243 15.610818 15.610328 14.678976 14.678185 14.674459 14.678948 14.677592 14.673916 2.506088 2.227598 2.754747 2.668375 2.565026 2.536462 2.558604 2.665822 2.875956 2.710048 2.756327 2.862967 1.824767 1.900628 1.865350 2.048363 1.874205 2.042566 1.862703 1.851621 1.983143 1.565929 1.733196 1.521225 1.844143 1.735333 1.799279 2.041863 1.836760 1.877546 1.629745 1.705516 1.888319 2.031296 1.779642 1.899765 2.086674 1.979232 2.234122 2.063516 2.221179 2.268641 2.243299 2.245809 2.343569 2.212555 2.213729 2.162020 2.302611 2.335832 2.342860 2.372220 2.268397 2.289892 2.338254 2.444911 2.268618 2.443929 2.310401 2.364594 3.294324 3.239514 2.688995 2.467730 1.951445 2.405344 2.313154 1.960603 2.353236 1.850811 2.617120 2.242861 2.205903 2.091323 2.218532 2.167815 1.756568 2.033224 2.192323 1.828185 1.811754 1.945418 2.012133 2.091350 2.137170 1.605847 1.701010 1.901786 1.833009 1.796639 2.241858 2.354907 1.911487 2.177721 1.650131 1.640150 2.034713 1.894157 1.977837 2.238242 2.404634 2.389952 1.859114 2.334748 2.274760 1.975575 2.310426 2.255336 2.591589 2.448344 2.332849 2.395821 2.346005 2.192212 2.140021 2.094060 2.185005 2.188914 2.329536 2.300072 2.404080 2.326080 2.510690 2.507342 2.463496 2.469046 2.553892 2.589582 2.394711 2.499041 2.475099 2.385170 2.522108 2.628881 2.646379 2.692714 2.654710 2.811035 2.693178 2.882561 2.782638 3.150371 2.957726 3.115686 2.848190 2.811391 2.824290 2.856173 2.901978 2.924751 2.899816 2.809413 2.822851 2.888304 2.886332 2.898789 2.887122 2.962809 2.989127 2.977987 2.970756 3.019356 3.046748 2.984041 3.196988 2.844225 2.967733 2.865021 2.873236 3.223299 3.126489 3.080973 3.353924 3.446016 3.453152 4.171959 4.145305 4.630943 4.736199 4.489878 4.455317 4.588927 5.014890 5.229794 5.154917 5.108397 5.345612 5.304015 11.458678 11.492201 11.459426 11.465927 11.494527 11.518330 25.379372 25.393035 57.415757 57.412062 57.407190 57.383159 57.386569 57.378025 105.856389 105.853738 105.856162 105.850657 105.852627 105.847012 105.849653 105.844923 105.845608 105.843689 105.845057 105.842346 431.308451 431.322315 1.813802670639D+03 PT13163.500S 2017-04-13T03:41:39.000+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 P P O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H 1.423652 1.382531 -0.241722 -0.400614 -0.415138 -0.421578 -0.512799 -0.514452 -0.688279 -0.688908 -0.689598 -0.669169 -0.595245 -0.588899 0.264318 -0.322639 -0.253887 -0.033825 -0.304286 -0.343077 0.287460 0.283993 0.280227 0.262984 0.273809 0.266143 0.265420 0.349551 0.355167 0.348212 0.408193 0.408228 0.410296 0.413931 0.00000 -18.82492 -18.80204 -18.80135 -18.79886 -18.78807 -18.78593 -18.78165 -18.76613 -18.73636 -10.03702 -10.00279 -9.99457 -9.99330 -9.98981 -9.96478 -6.54382 -6.47882 -4.76026 -4.75999 -4.75975 -4.69546 -4.69495 -4.69461 -1.04148 -1.01582 -0.99062 -0.98407 -0.98258 -0.97473 -0.95632 -0.94295 -0.93127 -0.92761 -0.91399 -0.86985 -0.75225 -0.72806 -0.69023 -0.64438 -0.62242 -0.58431 -0.56845 -0.55256 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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 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 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6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74226 1.22732 0.95372 1.02824 1.04303 0.22550 1.82920 1.82905 1.83031 0.16555 0.16594 0.16491 0.54786 0.54314 0.56889 0.27214 0.31229 0.17966 0.74226 1.22732 0.95357 1.02812 1.05950 0.18097 1.82888 1.83047 1.82890 0.16584 0.16504 0.16575 0.54256 0.56746 0.54457 0.29478 0.21734 0.27117 1.13246 0.85921 0.95155 0.92333 0.99569 1.27920 1.11689 0.22252 0.42268 0.34390 1.13220 0.85963 0.92321 0.92201 1.13471 1.02151 1.32581 0.43145 0.27583 0.53530 1.13228 0.85950 0.93705 0.92713 1.10640 1.06106 1.28809 0.32305 0.36392 0.48135 1.13232 0.85952 0.93799 0.92664 1.26948 1.07233 1.10246 0.49507 0.35039 0.33520 1.13246 0.85933 0.94137 0.94716 0.97644 1.27199 1.14222 0.30163 0.51303 0.40975 1.13244 0.85936 0.93973 0.95417 1.09308 1.11469 1.19281 0.36643 0.44369 0.42159 1.13240 0.85946 0.94127 0.95204 1.20392 1.10898 1.11680 0.47035 0.38884 0.49024 1.13235 0.85947 0.93740 0.95268 1.16982 1.05128 1.22292 0.45507 0.36786 0.53807 1.13232 0.85961 0.92937 0.94923 1.14485 1.22564 1.07964 0.54142 0.49513 0.38862 1.13238 0.85947 0.94222 0.94681 1.03545 1.23759 1.16370 0.30743 0.52084 0.50737 1.13275 0.85901 0.97099 0.99548 1.11505 1.19226 1.00117 0.45542 0.50309 0.38082 1.13278 0.85896 0.97448 0.99872 1.15707 1.02322 1.11842 0.46913 0.38255 0.43860 1.17468 0.81382 0.77115 0.41803 0.80615 0.81613 0.79879 -0.03639 0.03138 0.05498 1.17444 0.81405 0.74312 0.56848 0.86562 0.74917 0.93897 0.08262 0.02653 0.22605 1.17447 0.81398 0.74414 0.60437 0.90788 0.72071 0.91448 0.18789 0.03093 0.15888 1.17446 0.81395 0.74803 0.55880 0.75129 0.92516 0.86984 -0.01595 0.13383 0.06893 1.17437 0.81409 0.74331 0.66378 0.82723 0.92816 0.84680 0.10548 0.17186 0.13232 1.17448 0.81408 0.75293 0.63656 0.72772 0.95830 0.88098 0.05355 0.17774 0.16893 0.51124 0.20779 0.51120 0.18405 0.51265 0.20839 0.50744 0.22001 0.50675 0.21896 0.51404 0.22760 0.50654 0.21211 0.44789 0.14519 0.46069 0.12579 0.48022 0.14554 0.47032 0.13794 0.42757 0.13001 0.46012 0.11577 0.46449 0.12566 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 P P O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H 1.370988 1.385498 -0.247413 -0.561668 -0.479858 -0.481399 -0.495398 -0.517980 -0.664287 -0.686927 -0.745827 -0.653252 -0.606040 -0.553927 0.351274 -0.189057 -0.257740 -0.028350 -0.407386 -0.345264 0.280968 0.304752 0.278953 0.272548 0.274291 0.258361 0.281358 0.406913 0.413519 0.374233 0.391730 0.442423 0.424108 0.409856 0.00000 4.17191597e+00 8.49454762e-01 8.73058806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.6040 2.1591 2.2191 11.0467 -149.6467 -127.8562 -131.7835 9.4660 15.8705 4.0744 -13.2179 8.5726 4.6453 9.4660 15.8705 4.0744 353.6493 74.2354 -10.2548 -35.0121 4.5231 -27.9630 74.8602 30.0098 14.9261 -57.4217 -9049.2980 -1117.5427 -735.2088 479.1909 348.4946 62.4626 58.5754 -107.1022 14.0116 -1706.1257 -1918.2382 -267.2200 -12.7077 53.9235 -105.6491 0 -1820.7577699 3.629E-9 5.05E-5 -9.8271957,6.3735169,3.4536788,7.0377137,11.7993612,3.0292241 C01 [X(C6H14O12P2)] 4.171916 0.8494548 0.8730588 @ -0.000126119 -0.000259579 0.000048617 -0.000109262 0.000003875 0.000060561 -0.000033917 -0.000031017 0.000007372 0.000005482 0.000044076 0.000007024 -0.000002635 0.000040043 0.000028872 -0.000018209 0.000005280 0.000000843 0.000059645 0.000029569 0.000069608 0.000005479 -0.000043698 0.000072523 0.000010022 0.000008974 0.000125815 -0.000059521 0.000216929 -0.000058239 0.000068891 -0.000009565 -0.000088732 0.000016778 -0.000035004 -0.000036443 -0.000001705 0.000015349 -0.000091024 0.000009412 0.000028238 -0.000004912 0.000075387 -0.000050547 0.000019336 0.000018663 -0.000021092 -0.000045292 -0.000013511 -0.000003796 0.000044229 0.000037343 0.000006710 -0.000029706 0.000050854 0.000006250 -0.000082663 -0.000002389 0.000020655 -0.000026336 -0.000001938 0.000004298 0.000004698 0.000000819 -0.000002915 -0.000005978 -0.000020163 -0.000000666 -0.000002290 -0.000015230 -0.000000364 0.000010576 -0.000007316 0.000013135 0.000004372 0.000007163 -0.000015357 -0.000000603 -0.000014402 -0.000009602 -0.000009999 -0.000016752 -0.000028068 -0.000002458 -0.000012156 -0.000000512 -0.000035535 0.000008286 0.000001929 -0.000007576 0.000001877 0.000012321 0.000001763 0.000085794 0.000014434 0.000001785 -0.000002713 0.000035270 0.000021568 -0.000003955 0.000004448 -0.000001780 326.00452199999995 AuxInfo=1/0/N:20,19,18,17,16,15,6,5,4,11,12,14,9,10,13,8,7,3,2,1/E:(10,11)(13,14)/CRV:12.1,15.1,19.4,20.4/rA:34P4P4OOOOOOOOOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;s1;s2;s3s4;s5s15;s6s16;s3s17;s7s15;s8s18;s16;s17;s18;s19;s19;s20;s20;s4;s5;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000000718 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C6H14O12P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.00452199999995 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,6,5,4,11,12,14,9,10,13,8,7,3,2,1/E:(10,11)(13,14)/CRV:12.1,15.1,19.4,20.4/rA:34P4P4OOOOOOOOOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;s1;s2;s3s4;s5s15;s6s16;s3s17;s7s15;s8s18;s16;s17;s18;s19;s19;s20;s20;s4;s5;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4007.inp" -scrdir="/scratch/" chk=000000718-Freq.chk nprocshared=12 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 000000718 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 31 31 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000281 0.000076 0.058625 0.012763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.407623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2138.8425849958 244 560 244 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.00452199999995 AuxInfo=1/0/N:20,19,18,17,16,15,6,5,4,11,12,14,9,10,13,8,7,3,2,1/E:(10,11)(13,14)/CRV:12.1,15.1,19.4,20.4/rA:34P4P4OOOOOOOOOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;s1;s2;s3s4;s5s15;s6s16;s3s17;s7s15;s8s18;s16;s17;s18;s19;s19;s20;s20;s4;s5;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.841920 0.000000 4.834621 4.979912 0.000000 3.349915 6.661748 2.403259 0.000000 5.128068 3.840721 2.959394 3.697448 0.000000 5.881476 5.321652 3.072716 2.691171 3.768636 0.000000 1.753936 7.197049 3.740909 2.854512 3.440797 5.001631 0.000000 8.088488 1.704995 3.729520 5.505347 3.589211 4.057148 6.600297 0.000000 1.727737 9.567128 5.422855 4.510161 6.023129 7.135890 2.754673 8.831205 0.000000 1.683731 8.881695 4.324477 2.548638 5.475542 5.187687 2.710159 7.840186 2.597199 0.000000 7.869108 1.737865 4.829459 6.003766 2.757619 4.845632 6.188041 2.623828 8.764330 8.119539 0.000000 10.083303 1.709893 6.222569 7.654764 5.097416 5.797941 8.485501 2.640522 10.971743 10.033696 2.620962 0.000000 1.581534 9.747822 6.158909 4.420932 5.928292 6.685251 2.747849 9.130720 2.785740 2.852153 8.564351 10.882383 0.000000 9.472928 1.582043 5.683881 7.622618 4.615928 6.653859 7.792169 2.841541 9.956645 9.630737 2.822861 2.817703 10.450135 0.000000 3.644661 5.507251 1.480537 1.462023 2.435238 2.907167 2.470364 4.510645 4.564526 3.377635 4.869605 6.694896 4.816442 6.324432 0.000000 4.572358 4.569944 2.403679 2.457511 1.452805 2.487629 3.151299 3.836503 5.714785 4.573939 3.622503 5.585576 5.392102 5.602636 1.557140 0.000000 5.818089 4.005455 2.419431 2.959267 2.475309 1.488827 4.563132 2.884247 6.925497 5.449359 3.491478 4.749960 6.709796 5.265935 2.391444 1.554738 0.000000 6.046501 3.920001 1.495155 3.200207 2.956466 2.425227 4.829317 2.461976 6.821288 5.529401 3.972663 4.936968 7.215612 4.885465 2.419712 2.419957 1.541944 0.000000 2.792175 6.262182 2.427522 2.443104 2.866974 4.427154 1.474581 5.510764 3.338851 3.060148 5.552360 7.646345 4.102646 6.785153 1.533155 2.634420 3.804363 3.668070 0.000000 6.980099 2.787437 2.430902 4.548670 3.061555 3.805723 5.560068 1.501563 7.555523 6.693856 3.314094 4.082595 8.170289 3.465245 3.447888 3.245891 2.599518 1.543496 4.307752 0.000000 4.359137 5.336441 3.363024 2.604434 2.130834 2.699189 3.099244 4.735299 5.741586 4.482673 4.143969 6.172548 4.878620 6.445530 2.213635 1.105565 2.239430 3.407607 3.098838 4.311163 0.000000 6.746186 3.311385 3.364891 4.023165 2.723207 2.141734 5.390115 2.431287 7.882434 6.490995 2.769631 3.795534 7.529051 4.743710 3.396068 2.241701 1.102043 2.218234 4.698871 2.745699 2.754344 0.000000 6.644392 4.534913 2.116841 3.547888 4.036012 2.448642 5.626487 2.886401 7.406416 5.869906 4.817721 5.318071 7.843471 5.528887 3.159749 3.325983 2.178550 1.102258 4.467124 2.203231 4.188242 2.768997 0.000000 3.610213 5.692291 2.721077 3.381812 2.437097 4.919125 2.065562 5.183209 3.940149 4.122507 4.994148 7.188168 4.785165 6.030160 2.151274 2.790693 3.986312 3.775901 1.099228 4.015313 3.391422 4.705242 4.717676 0.000000 2.848304 6.934291 2.598836 2.747784 3.849294 4.970992 2.150860 6.044979 2.917865 2.814036 6.427396 8.362233 4.366272 7.352508 2.169508 3.557620 4.492130 4.048742 1.105795 4.693704 4.078642 5.461008 4.672760 1.809836 0.000000 7.567526 3.375578 2.854019 5.154945 4.069437 4.540869 6.251829 2.102957 7.961519 7.162327 4.250676 4.607874 8.868042 3.726276 4.138787 4.223756 3.531037 2.194723 4.884261 1.100711 5.306610 3.731514 2.440629 4.607168 5.047908 0.000000 6.547779 2.822172 2.518074 4.598408 2.450325 4.324912 5.007533 2.163044 7.028443 6.512629 3.037171 4.383917 7.711440 3.210722 3.273500 3.063449 2.959826 2.172388 3.789964 1.102625 4.130096 3.142695 3.081023 3.259197 4.258564 1.808961 0.000000 4.270709 6.468417 2.639196 1.005015 3.926743 1.838105 3.751042 5.214218 5.498611 3.378482 5.874621 7.270449 5.194364 7.580579 2.018733 2.528654 2.532435 2.970494 3.313894 4.457347 2.630168 3.547332 3.117085 4.135444 3.665663 5.083383 4.715701 0.000000 6.082865 3.085360 3.613477 4.468871 1.003068 3.958512 4.403459 3.141116 7.018109 6.408033 1.790191 4.225360 6.792376 3.994122 3.289192 2.047433 2.578819 3.203801 3.864169 3.047308 2.596950 2.396037 4.235505 3.388393 4.823106 4.110422 2.533918 4.523114 0.000000 6.306079 5.605998 3.991735 3.332309 4.147927 0.988780 5.453998 4.522355 7.699916 5.704968 4.962203 5.855223 6.904105 7.042370 3.628878 2.909461 2.052864 3.282579 5.090546 4.525156 2.794824 2.312370 3.336829 5.560432 5.735595 5.332863 5.007159 2.468930 4.198435 0.000000 2.301519 10.194838 6.293874 5.386373 6.592493 7.970597 3.303311 9.575958 0.991357 3.449824 9.311006 11.619054 2.845064 10.522619 5.380690 6.406546 7.708076 7.668368 4.077453 8.328863 6.359702 8.617865 8.309599 4.525684 3.767747 8.762693 7.721505 6.369879 7.566469 8.483450 0.000000 2.295031 8.065766 3.527933 1.546802 4.819582 4.164982 2.668329 6.954867 3.387407 1.034186 7.352134 9.145634 3.442357 8.907154 2.589219 3.765820 4.492434 4.614451 2.717467 5.871648 3.731642 5.546756 4.916207 3.814001 2.643910 6.374744 5.795878 2.348568 5.701470 4.714359 4.276170 0.000000 8.397982 2.339075 5.730922 6.783934 3.366747 5.682093 6.694984 3.543405 9.299084 8.795485 0.990487 2.910941 8.968855 3.108772 5.649708 4.344616 4.375293 4.946063 6.204174 4.266764 4.712112 3.623880 5.803617 5.574476 7.128828 5.167535 3.890909 6.687874 2.395208 5.697372 9.767856 8.075976 0.000000 10.929948 2.313556 6.862921 8.434347 5.970454 6.540326 9.338533 3.150780 11.755291 10.825583 3.533304 0.991203 11.786142 3.000230 7.474602 6.458876 5.543839 5.554392 8.421281 4.590207 7.098662 4.633012 5.817858 7.945418 9.070668 4.913671 4.963403 8.033042 5.133318 6.635210 12.419697 9.928933 3.777203 0.000000 C6H14O12P2 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 0 326.00452199999995 AuxInfo=1/0/N:20,19,18,17,16,15,6,5,4,11,12,14,9,10,13,8,7,3,2,1/E:(10,11)(13,14)/CRV:12.1,15.1,19.4,20.4/rA:34P4P4OOOOOOOOOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;s1;s2;s3s4;s5s15;s6s16;s3s17;s7s15;s8s18;s16;s17;s18;s19;s19;s20;s20;s4;s5;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6920159 0.1165323 0.1115476 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= 12246 NPrTT= 61186 LenC2= 10064 LenP2D= 31190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.11D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1819.89226767627 -1819.99241742100 -0.100149744730 -1817.03884271664 2.953574704362 -1820.23755353435 -3.198710817714 -1820.58703416395 -0.349480629601 -1820.26560090958 0.321433254369 -1820.70013451274 -0.434533603158 -1820.75161172890 -0.051477216153 -1820.75668318407 -0.005071455176 -1820.75764365756 -0.000960473484 -1820.75765626545 -0.000012607893 -1820.75768802006 -0.000031754613 -1820.75772474826 -0.000036728199 -1820.75785399728 -0.000129249023 -1820.75790740671 -0.000053409430 -1820.75791193792 -0.000004531206 -1820.75774270970 0.000169228219 -1820.75774308061 -0.000000370908 -1820.75774297729 0.000000103320 -1820.75774332028 -0.000000342996 -1820.75774336007 -0.000000039785 -1820.75774336168 -0.000000001612 -1820.75774336193 -0.000000000249 -1820.75774336200 -0.000000000068 -1820.75774336199 0.000000000012 -1820.75774336 25 1.813802731112e+03 -8.577875571651e+03 2.804472512182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275953. IVT= 202018 IEndB= 202018 NGot= 2818572288 MDV= 2371649276 LenX= 2371649276 LenY= 2371589299 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084200. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.98D+02 3.38D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 7.78D+01 1.25D+00. 102 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.41D-01 7.30D-02. 102 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.10D-04 9.53D-04. 89 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 4.40D-08 1.39D-05. 14 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 3.55D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.08D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 514 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.995 -0.433 130.048 -5.224 -3.632 129.104 277.280 8.092 245.930 -17.432 -11.493 258.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2484.200S 2017-04-13T03:45:09.000+02:00 -76.57568 -76.51032 -18.85557 -18.84632 -18.84308 -18.82492 -18.80205 -18.80136 -18.79886 -18.78806 -18.78592 -18.78168 -18.76614 -18.73637 -10.03702 -10.00279 -9.99457 -9.99330 -9.98981 -9.96478 -6.54381 -6.47882 -4.76026 -4.75998 -4.75975 -4.69546 -4.69495 -4.69461 -1.04147 -1.01582 -0.99062 -0.98406 -0.98258 -0.97473 -0.95633 -0.94295 -0.93127 -0.92760 -0.91399 -0.86985 -0.75225 -0.72806 -0.69022 -0.64437 -0.62241 -0.58431 -0.56845 -0.55256 -0.55009 -0.53137 -0.52062 -0.51108 -0.50096 -0.47658 -0.47226 -0.45943 -0.45623 -0.44307 -0.43467 -0.42050 -0.41487 -0.40534 -0.39586 -0.38285 -0.37737 -0.37433 -0.36815 -0.35288 -0.34980 -0.34727 -0.33639 -0.33209 -0.32705 -0.32322 -0.31411 -0.31010 -0.29258 -0.29204 -0.29010 -0.28793 -0.27455 -0.26909 -0.26336 -0.25465 -0.24807 -0.24374 -0.23350 -0.22758 -0.11280 -0.04812 -0.04378 -0.03201 -0.02254 0.00711 0.01706 0.02559 0.03070 0.03345 0.04140 0.05436 0.05994 0.07166 0.07536 0.07957 0.09533 0.09647 0.11045 0.11442 0.11694 0.12188 0.13142 0.13947 0.14239 0.15742 0.16537 0.17359 0.18161 0.19369 0.21133 0.21719 0.23012 0.23628 0.25392 0.29186 0.29756 0.31034 0.32135 0.32437 0.33412 0.34963 0.35248 0.35628 0.36138 0.36848 0.38025 0.39518 0.40268 0.41685 0.41972 0.42796 0.44499 0.44986 0.46132 0.47022 0.47590 0.50296 0.52490 0.53124 0.54699 0.57031 0.58287 0.59060 0.59723 0.62051 0.62485 0.63506 0.64719 0.65668 0.67138 0.68054 0.68315 0.70048 0.72064 0.72672 0.73777 0.75189 0.75848 0.76960 0.77571 0.78695 0.79116 0.81018 0.81305 0.82482 0.83965 0.84365 0.85663 0.86016 0.87810 0.89459 0.89755 0.90978 0.92720 0.95572 0.96703 0.98294 0.99512 1.00720 1.01377 1.03586 1.05358 1.07582 1.08131 1.10780 1.12743 1.13759 1.14456 1.14886 1.19443 1.21881 1.23621 1.29492 1.30809 1.37258 1.37571 1.45941 1.46110 1.54098 1.54855 1.60008 1.68971 1.70389 1.71423 1.76869 1.79897 1.86338 4.53395 4.58725 4.60039 4.60859 4.63109 4.70508 6.07296 6.14563 22.37540 22.46954 22.52109 22.57120 22.58562 22.60037 41.33452 41.37130 41.41410 41.42480 41.44198 41.46327 41.48606 41.49458 41.52585 41.53556 41.56002 41.57787 166.40964 166.48711 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 P P O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H 1.370872 1.385832 -0.247441 -0.561675 -0.479826 -0.481372 -0.495403 -0.518093 -0.664283 -0.686898 -0.745954 -0.653346 -0.606007 -0.553952 0.351370 -0.189088 -0.257809 -0.028251 -0.407359 -0.345252 0.280954 0.304723 0.278905 0.272520 0.274287 0.258341 0.281379 0.406918 0.413534 0.374232 0.391728 0.442441 0.424119 0.409855 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 P P O O O O O O O O O O O O C C C C C C 1.370872 1.385832 -0.247441 -0.154757 -0.066292 -0.107139 -0.495403 -0.518093 -0.272555 -0.244457 -0.321836 -0.243491 -0.606007 -0.553952 0.351370 0.091866 0.046914 0.250654 0.139448 0.194467 0.00000 -4.21662567e+00 7.16652195e-01 -7.71340659e-01 1.99994713e+02 -4.33455048e-01 1.30047517e+02 -5.22400014e+00 -3.63173351e+00 1.29103889e+02 -14.2803 -6.6662 0.0014 0.0015 0.0019 5.8786 18.8574 24.8812 33.9189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9700 24.2208 33.9032 41.1745 71.3656 89.2225 103.8756 127.3751 142.3031 161.8131 176.5975 202.4571 216.5214 229.9953 234.7108 242.2275 252.8678 264.4931 281.9748 284.7519 292.5471 324.9064 326.3596 330.9140 341.7046 354.0734 358.1212 366.1967 381.4233 403.4475 416.1751 427.8412 440.4399 480.8791 542.5217 571.0352 608.6360 637.7156 660.0393 673.6776 695.1724 706.7568 721.6998 724.1917 760.1420 787.2975 791.4643 825.3432 864.0471 891.4755 898.8283 927.0356 947.4075 972.3976 975.8389 999.5123 1014.6422 1024.5954 1032.1689 1049.4404 1064.3868 1083.3887 1093.8289 1095.7216 1115.1765 1149.5077 1183.3546 1185.1550 1216.6509 1246.6356 1258.2279 1276.8941 1288.8570 1309.0551 1318.5152 1352.6938 1360.2849 1376.8122 1397.0001 1443.1320 1447.1256 1467.5362 2830.8945 3026.2999 3030.6765 3041.6418 3069.3958 3077.7311 3124.4560 3127.5491 3292.7829 3324.5744 3594.6938 3595.5433 3596.8139 3603.3933 8.6170 8.0647 9.8058 6.4814 8.3464 6.7415 6.9649 7.8808 7.1101 5.5486 3.3408 3.7553 2.3271 3.3184 4.3856 2.7816 5.2814 4.6931 3.3990 2.1282 1.7194 2.3247 2.7116 2.7429 3.8050 5.6281 3.7468 7.2779 8.1816 3.3367 6.2814 3.8436 4.8342 5.5566 5.0758 5.7069 8.6580 6.7876 4.0068 1.4720 1.3596 8.3601 4.4413 4.6160 5.3278 7.4803 4.9304 2.8318 1.2538 2.3163 3.2660 7.9177 4.2897 4.1832 5.6355 2.9800 1.5620 1.4394 4.3889 1.9263 1.6161 2.0619 2.7143 3.7845 2.6546 1.8263 1.5333 1.2982 1.1559 1.2022 1.2602 1.4085 1.1474 1.2536 1.2417 1.2321 1.2640 1.4965 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