Gaussian 09 GINC-KIMIK2104 CBGUSER 000016607 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.14979999999997 0 1 AuxInfo=1/0/N:9,7,5,3,1,2,14,4,12,13,6,10,11,8/E:(9,10)(12,13)/CRV:7.3,9.3,10.3,12.3,13.3,14.3/rA:36CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s8;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12836.inp" -scrdir="/scratch/" chk=000016607.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 000016607 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 12 12 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 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 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 3 15 16 4 17 18 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 11 29 30 31 12 32 13 33 14 34 14 35 36 1.5318 1.5302 1.0968 1.0971 1.5318 1.0976 1.0974 1.5304 1.0966 1.0966 1.5307 1.0975 1.0978 1.5286 1.0968 1.0968 1.508 1.0976 1.0975 1.5205 1.0963 1.0963 1.3868 1.3866 1.0946 1.0945 1.0946 1.3949 1.0862 1.3949 1.0863 1.3947 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 15 1 1 1 4 4 17 1 1 1 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 10 7 7 7 29 29 30 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 11 11 29 30 31 30 31 31 12 32 32 13 33 33 14 34 34 14 35 35 13 36 36 113.4932 109.104 108.6147 109.5034 109.1611 106.7407 115.8295 108.7434 108.4111 108.3376 108.8002 106.3131 111.2061 109.598 109.3921 109.4605 109.9121 107.1841 113.4005 109.0552 108.5352 109.7156 109.5804 106.3023 111.3345 109.6723 109.4851 109.6109 109.511 107.132 111.5503 110.0577 110.0114 109.4577 109.8319 105.768 111.4989 109.8441 109.8845 109.2263 109.0619 107.2228 119.4154 119.4094 121.1752 110.9923 110.2628 111.0004 108.0876 108.3115 108.0805 119.4101 121.1283 119.4615 119.4145 121.1386 119.4468 119.9975 120.0014 120.0011 119.9949 120.0064 119.9987 120.0077 120.0046 119.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 15 15 15 16 16 16 2 2 2 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 25 25 26 26 5 5 5 27 27 27 28 28 28 6 6 11 11 6 6 10 10 8 8 32 32 8 8 33 33 10 10 34 34 11 11 35 35 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 11 10 11 10 11 29 30 31 29 30 31 29 30 31 12 32 12 32 13 33 13 33 14 34 14 34 14 35 14 35 13 36 13 36 12 36 12 36 176.4523 54.2193 -60.9675 -61.149 176.618 61.4313 54.8476 -67.3854 177.4279 -176.3481 -55.185 62.0602 61.4746 -177.3623 -60.1171 -55.049 66.114 -176.6408 177.6358 -59.7915 55.6146 -59.9162 62.6565 178.0626 55.2613 177.834 -66.7599 -178.6634 59.8505 -57.4292 60.093 -61.3931 -178.6727 -57.3754 -178.8615 63.8588 -176.2379 -54.5385 61.6196 61.5558 -176.7448 -60.5867 -54.8007 66.8987 -176.9432 178.5966 -60.1772 57.5503 -59.8816 61.3447 179.0722 57.3775 178.6037 -63.6688 -90.0153 90.0014 147.9387 -32.0446 32.2306 -147.7527 60.1808 179.9254 -60.3336 -61.4044 58.3401 178.0811 -178.2943 -58.5497 61.1913 -179.9737 0.133 0.0093 -179.884 179.98 -0.1354 -0.003 179.8816 -0.0108 -179.9621 179.8843 -0.067 -0.0018 179.9682 -179.8884 0.0817 0.0061 -179.9805 179.9574 -0.0292 0.0002 179.9869 -179.9698 0.0168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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= 8256 NPrTT= 40830 LenC2= 6917 LenP2D= 22306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.03D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00321 0.00348 0.00363 0.00367 0.00387 0.00476 0.00585 0.01616 0.02156 0.02158 0.02159 0.02177 0.02180 0.02206 0.02216 0.02246 0.03444 0.03450 0.03461 0.03468 0.03502 0.03545 0.04098 0.04709 0.04800 0.04809 0.04819 0.04841 0.04884 0.05536 0.05572 0.05621 0.08397 0.08449 0.08454 0.08474 0.08482 0.08550 0.09483 0.12238 0.12277 0.12282 0.12292 0.12295 0.12317 0.12845 0.15735 0.15992 0.16000 0.16000 0.16000 0.16004 0.16019 0.16277 0.21292 0.21735 0.21905 0.21925 0.21967 0.21996 0.22003 0.22401 0.22825 0.24222 0.25055 0.28896 0.29258 0.29279 0.29566 0.29654 0.30365 0.31039 0.32557 0.33878 0.33921 0.33954 0.33964 0.33966 0.33988 0.34032 0.34038 0.34046 0.34060 0.34085 0.34095 0.34098 0.34234 0.34288 0.34393 0.35068 0.35241 0.35256 0.35274 0.35305 0.36829 0.42334 0.42853 0.46156 0.46478 0.47649 0.51722 RFO step: Lambda=-2.33963197D-08. 1 2 3 0.00397189 0.00000852 0.00000000 0.00000522 0.00000003 0.00000003 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 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 2.92024 2.92053 2.09780 2.09791 2.91861 2.09868 2.09853 2.92009 2.09840 2.09831 2.93782 2.09545 2.09544 2.92128 2.09829 2.09824 2.87502 2.09408 2.09415 2.91772 2.09636 2.09633 2.68225 2.68219 2.09114 2.08940 2.09108 2.67072 2.07412 2.67096 2.07410 2.67279 2.07154 2.67275 2.07159 2.07093 1.97656 1.90790 1.90706 1.90800 1.90678 1.85351 1.97721 1.90643 1.90808 1.90654 1.90835 1.85312 1.97980 1.90617 1.90702 1.90607 1.90714 1.85339 1.96896 1.91433 1.91625 1.90274 1.90346 1.85454 1.97770 1.90843 1.90873 1.90547 1.90605 1.85332 1.96718 1.89493 1.89292 1.92172 1.92010 1.86379 1.97291 1.90460 1.90488 1.91155 1.91220 1.85389 2.10799 2.11081 2.06388 1.93685 1.94733 1.93725 1.88112 1.87720 1.88125 2.11228 2.08118 2.08970 2.11178 2.08176 2.08963 2.09643 2.09290 2.09385 2.09685 2.09272 2.09361 2.08515 2.09909 2.09893 3.13120 1.00179 -1.01905 -1.02008 3.13369 1.11286 1.00146 -1.12795 3.13440 -3.13717 -1.00679 1.01363 1.01417 -3.13864 -1.11821 -1.00728 1.12310 -3.13966 -3.13501 -1.01040 1.02126 -1.00566 1.11895 -3.13257 1.01538 3.13999 -1.11153 3.13692 1.00708 -1.01547 1.00647 -1.12336 3.13727 -1.01395 3.13940 1.11685 3.12631 -1.02304 0.99595 0.99517 3.12901 -1.13519 -1.02276 1.11107 3.13007 -3.13894 -1.00735 1.01162 -1.00745 1.12413 -3.14008 1.01196 -3.13964 -1.12067 -1.54788 1.55868 2.61662 -0.56000 0.56708 -2.60955 1.04267 3.14080 -1.04381 -1.08503 1.01311 3.11168 -3.11199 -1.01385 1.08472 3.10653 -0.04118 -0.00096 3.13452 -3.10631 0.04146 0.00112 -3.13429 0.00000 3.13650 -3.13545 0.00105 -0.00032 -3.13687 3.13506 -0.00148 0.00082 3.13778 -3.13568 0.00128 -0.00066 -3.13761 3.13588 -0.00107 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00002 -0.00002 0.00004 0.00001 0.00004 -0.00002 -0.00004 0.00021 -0.00003 -0.00002 0.00003 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00005 -0.00004 0.00009 -0.00004 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00006 -0.00007 0.00005 0.00000 -0.00001 0.00023 -0.00011 -0.00001 -0.00002 -0.00005 -0.00006 -0.00007 0.00001 0.00000 0.00001 0.00004 0.00003 -0.00012 0.00007 0.00013 -0.00010 -0.00004 0.00007 0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00005 -0.00011 0.00000 -0.00020 0.00017 0.00018 -0.00005 0.00005 -0.00003 0.00001 -0.00002 -0.00006 0.00005 -0.00009 -0.00001 0.00011 0.00008 -0.00001 0.00005 -0.00006 0.00001 -0.00007 -0.00006 0.00009 -0.00003 -0.00006 0.00012 -0.00006 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00002 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0.00006 0.00010 -0.00006 -0.00005 -0.00007 -0.00008 -0.00007 -0.00009 -0.00005 -0.00003 -0.00006 0.00274 0.00276 0.00266 0.00268 0.00267 0.00269 0.00029 0.00031 0.00031 0.00029 0.00031 0.00031 0.00029 0.00031 0.00031 -0.00002 -0.00008 -0.00004 -0.00010 0.00002 0.00004 0.00003 0.00006 0.00007 0.00002 0.00013 0.00008 -0.00005 -0.00002 -0.00008 -0.00005 -0.00009 -0.00002 -0.00003 0.00004 0.00008 0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00008 0.00004 0.00001 0.00003 -0.00002 -0.00003 0.00022 -0.00001 -0.00004 0.00004 -0.00002 -0.00003 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00006 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00010 -0.00004 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00007 0.00012 -0.00007 0.00005 -0.00001 -0.00001 0.00028 -0.00010 0.00000 -0.00007 -0.00007 -0.00006 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00015 0.00004 0.00016 -0.00009 -0.00002 0.00007 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00006 -0.00007 0.00005 -0.00024 0.00015 0.00013 -0.00002 0.00006 -0.00004 0.00000 0.00000 -0.00005 0.00004 -0.00019 0.00011 0.00008 0.00010 0.00000 0.00003 -0.00006 -0.00001 -0.00007 -0.00004 0.00007 -0.00003 -0.00006 0.00010 -0.00004 -0.00001 0.00005 -0.00004 0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00031 0.00028 0.00041 0.00041 0.00038 0.00051 0.00043 0.00039 0.00053 -0.00003 -0.00007 -0.00002 -0.00017 -0.00021 -0.00016 -0.00017 -0.00021 -0.00017 0.00245 0.00226 0.00246 0.00246 0.00227 0.00247 0.00231 0.00212 0.00232 -0.00098 -0.00096 -0.00103 -0.00095 -0.00093 -0.00100 -0.00099 -0.00097 -0.00104 0.00073 0.00091 0.00078 0.00084 0.00102 0.00090 0.00081 0.00099 0.00087 0.00023 0.00023 0.00025 0.00021 0.00021 0.00024 0.00027 0.00027 0.00029 0.00458 0.00463 0.00446 0.00451 0.00431 0.00436 0.00093 0.00092 0.00086 0.00094 0.00094 0.00087 0.00093 0.00093 0.00086 0.00001 0.00005 -0.00003 0.00000 0.00000 -0.00007 0.00004 -0.00003 0.00004 -0.00003 0.00001 -0.00006 -0.00005 -0.00001 0.00002 0.00006 -0.00005 -0.00002 0.00002 0.00005 0.00006 0.00003 0.00002 -0.00002 2.92025 2.92053 2.09779 2.09792 2.91853 2.09873 2.09854 2.92011 2.09838 2.09828 2.93804 2.09544 2.09540 2.92132 2.09827 2.09821 2.87501 2.09404 2.09415 2.91773 2.09634 2.09632 2.68226 2.68213 2.09113 2.08942 2.09108 2.67074 2.07409 2.67107 2.07406 2.67283 2.07154 2.67272 2.07159 2.07093 1.97649 1.90802 1.90699 1.90805 1.90677 1.85349 1.97749 1.90633 1.90808 1.90647 1.90828 1.85306 1.97978 1.90617 1.90702 1.90604 1.90714 1.85343 1.96880 1.91437 1.91641 1.90264 1.90344 1.85461 1.97769 1.90843 1.90872 1.90546 1.90602 1.85338 1.96711 1.89498 1.89268 1.92187 1.92023 1.86377 1.97296 1.90456 1.90488 1.91154 1.91215 1.85393 2.10780 2.11091 2.06396 1.93695 1.94733 1.93728 1.88107 1.87719 1.88118 2.11224 2.08125 2.08967 2.11172 2.08186 2.08959 2.09642 2.09294 2.09381 2.09685 2.09274 2.09358 2.08517 2.09908 2.09893 3.13151 1.00207 -1.01864 -1.01967 3.13407 1.11337 1.00189 -1.12755 3.13493 -3.13720 -1.00686 1.01361 1.01400 -3.13885 -1.11838 -1.00745 1.12289 -3.13983 -3.13256 -1.00814 1.02372 -1.00320 1.12122 -3.13010 1.01770 -3.14107 -1.10921 3.13594 1.00613 -1.01650 1.00553 -1.12429 3.13627 -1.01494 3.13843 1.11581 3.12704 -1.02213 0.99674 0.99601 3.13002 -1.13429 -1.02194 1.11207 3.13094 -3.13871 -1.00712 1.01187 -1.00725 1.12435 -3.13985 1.01222 -3.13937 -1.12038 -1.54330 1.56331 2.62108 -0.55549 0.57139 -2.60519 1.04359 -3.14146 -1.04295 -1.08408 1.01405 3.11256 -3.11106 -1.01293 1.08558 3.10654 -0.04114 -0.00099 3.13452 -3.10631 0.04139 0.00116 -3.13433 0.00004 3.13647 -3.13544 0.00099 -0.00038 -3.13688 3.13508 -0.00142 0.00077 3.13776 -3.13566 0.00133 -0.00060 -3.13759 3.13590 -0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.017117 0.003972 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.820661e-07 Optimization completed on the basis of negligible forces. -- 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 3 15 16 4 17 18 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 11 29 30 31 12 32 13 33 14 34 14 35 36 1.5453 1.5455 1.1101 1.1102 1.5445 1.1106 1.1105 1.5452 1.1104 1.1104 1.5546 1.1089 1.1089 1.5459 1.1104 1.1103 1.5214 1.1081 1.1082 1.544 1.1093 1.1093 1.4194 1.4194 1.1066 1.1057 1.1066 1.4133 1.0976 1.4134 1.0976 1.4144 1.0962 1.4144 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 15 1 1 1 4 4 17 1 1 1 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 10 7 7 7 29 29 30 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 11 11 29 30 31 30 31 31 12 32 32 13 33 33 14 34 34 14 35 35 13 36 36 113.2484 109.3144 109.2663 109.3202 109.2507 106.1981 113.2857 109.2304 109.3252 109.2366 109.3402 106.1761 113.4342 109.2157 109.2645 109.2096 109.2708 106.1912 112.8129 109.6828 109.793 109.0187 109.06 106.2573 113.3141 109.3452 109.3622 109.1753 109.2088 106.1874 112.7113 108.5715 108.4563 110.1065 110.0138 106.7873 113.0391 109.1256 109.1418 109.5235 109.5611 106.2201 120.7787 120.9404 118.2515 110.9733 111.5735 110.9963 107.7803 107.5556 107.7878 121.0248 119.243 119.7312 120.9961 119.2763 119.7267 120.1166 119.9142 119.9686 120.1406 119.904 119.9548 119.4704 120.2693 120.2598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 15 15 15 16 16 16 2 2 2 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 25 25 26 26 5 5 5 27 27 27 28 28 28 6 6 11 11 6 6 10 10 8 8 32 32 8 8 33 33 10 10 34 34 11 11 35 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 11 10 11 10 11 29 30 31 29 30 31 29 30 31 12 32 12 32 13 33 13 33 14 34 14 34 14 35 14 35 13 36 13 36 12 36 12 179.4044 57.3982 -58.3872 -58.4464 179.5475 63.762 57.3795 -64.6267 179.5878 -179.7466 -57.6846 58.077 58.1074 -179.8306 -64.069 -57.713 64.349 -179.8894 -179.6228 -57.8917 58.5141 -57.6201 64.111 -179.4832 58.1772 -180.0917 -63.6859 179.732 57.7017 -58.1823 57.6666 -64.3637 179.7523 -58.0951 179.8746 63.9906 179.1246 -58.6157 57.0639 57.0192 179.2788 -65.0416 -58.5997 63.6599 179.3395 -179.8479 -57.7169 57.9614 -57.7228 64.4082 -179.9136 57.9809 -179.8881 -64.2098 -88.687 89.3059 149.9215 -32.0856 32.491 -149.5161 59.7404 -180.0452 -59.8057 -62.1675 58.0469 178.2864 -178.3039 -58.0895 62.15 177.9909 -2.3596 -0.0548 179.5947 -177.9782 2.3757 0.0642 -179.5819 -0.0002 179.7081 -179.6481 0.0603 -0.0186 -179.7293 179.6259 -0.0848 0.047 179.7814 -179.6612 0.0732 -0.0377 -179.7721 179.6728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:9,7,5,3,1,2,14,4,12,13,6,10,11,8/E:(9,10)(12,13)/CRV:7.3,9.3,10.3,12.3,13.3,14.3/rA:36CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s8;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531781 0.000000 1.530195 2.560588 0.000000 2.595641 1.531794 3.952744 0.000000 2.525397 3.907585 1.530359 5.118000 0.000000 3.952851 2.559698 5.119194 1.530743 6.438961 0.000000 3.885013 5.085982 2.526009 6.439629 1.528592 7.644562 0.000000 5.105948 3.889850 6.423924 2.512580 7.629991 1.508004 8.933348 0.000000 5.045252 6.393761 3.879257 7.638261 2.520316 8.942505 1.520475 10.150291 0.000000 5.840483 4.709556 7.169534 3.325269 8.309557 2.500315 9.633733 1.386812 10.808005 0.000000 5.776384 4.661686 7.115900 3.324936 8.271768 2.500086 9.591696 1.386634 10.769188 2.415970 0.000000 7.051665 6.005522 8.443093 4.547571 9.513288 3.782106 10.886961 2.401859 12.004133 1.394916 2.789746 0.000000 6.998573 5.967982 8.397512 4.547247 9.480200 3.781916 10.849689 2.401721 11.969094 2.789729 1.394872 2.415967 0.000000 7.560304 6.540865 8.991175 5.048663 10.045519 4.281227 11.444477 2.773223 12.542673 2.415857 2.415950 1.394711 1.394898 0.000000 1.096838 2.156189 2.159918 2.853111 2.774516 4.252566 4.179597 5.237110 5.174390 6.093948 5.662107 7.192447 6.830310 7.515837 0.000000 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17427 0.81419 0.72501 0.60389 0.86687 0.92154 0.88489 0.04846 0.21428 0.14286 1.17427 0.81419 0.72486 0.60331 0.86691 0.92034 0.88581 0.04007 0.20036 0.14359 1.17427 0.81420 0.72584 0.60064 0.86811 0.92146 0.88416 0.04759 0.21257 0.13690 1.17428 0.81417 0.72717 0.60306 0.85961 0.92659 0.88415 0.04557 0.23183 0.13481 1.17427 0.81421 0.72655 0.59580 0.86871 0.92103 0.88254 0.03943 0.20439 0.13588 1.17422 0.81413 0.72284 0.67921 0.87136 0.93543 0.88940 0.07252 0.26222 0.15086 1.17426 0.81425 0.72612 0.58832 0.86524 0.92312 0.88657 0.05410 0.20770 0.13163 1.17436 0.81389 0.75948 0.35595 0.88592 0.93090 0.78969 -0.09046 -0.25270 0.10891 1.17422 0.81433 0.72674 0.66871 0.89944 0.92239 0.90075 0.17973 0.23300 0.18412 1.17434 0.81401 0.75209 0.52710 0.89786 0.93838 0.80587 0.12142 0.18474 0.21533 1.17434 0.81401 0.75195 0.52783 0.89826 0.93725 0.80665 0.12629 0.17226 0.22284 1.17438 0.81410 0.75593 0.50540 0.89527 0.93815 0.79073 0.06976 0.09154 0.20359 1.17438 0.81411 0.75599 0.50504 0.89466 0.93955 0.78988 0.06375 0.10534 0.19548 1.17437 0.81415 0.75441 0.51522 0.90740 0.91824 0.80271 0.16747 -0.02976 0.22529 0.51936 0.27961 0.51914 0.28529 0.51934 0.28621 0.51951 0.28576 0.51918 0.28339 0.51923 0.28223 0.51865 0.26699 0.51850 0.26755 0.51903 0.28440 0.51902 0.28650 0.51791 0.27444 0.51804 0.27220 0.51961 0.27908 0.51963 0.27903 0.51577 0.27245 0.51638 0.26643 0.51577 0.27239 0.52123 0.23672 0.52116 0.23659 0.52142 0.25104 0.52143 0.25102 0.52078 0.24857 0.5096 -0.0098 -0.1184 0.5232 -88.9940 -81.8716 -90.5315 -0.1088 -3.5572 -0.3147 -1.8616 5.2607 -3.3991 -0.1088 -3.5572 -0.3147 -104.2815 0.1237 -3.3170 -36.5958 0.8334 19.6622 -17.4779 -0.1493 0.3362 0.7099 -9348.3188 -366.0914 -365.4300 -9.3645 -266.1596 -1.7881 -0.8315 -10.5791 -0.8053 -1533.8853 -1662.0117 -121.4630 -4.5800 -12.9527 0.6713 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 0 168.14979999999997 AuxInfo=1/0/N:9,7,5,3,1,2,14,4,12,13,6,10,11,8/E:(9,10)(12,13)/CRV:7.3,9.3,10.3,12.3,13.3,14.3/rA:36CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s8;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545327 0.000000 1.545480 2.581071 0.000000 2.580773 1.544459 3.963323 0.000000 2.583755 3.965471 1.545244 5.164483 0.000000 3.967836 2.581496 5.162482 1.554629 6.513000 0.000000 3.966672 5.163355 2.582305 6.510127 1.545872 7.744674 0.000000 5.141445 3.937525 6.484073 2.560833 7.724983 1.521394 9.051967 0.000000 5.160921 6.506358 3.961318 7.741603 2.577177 9.073634 1.543993 10.301972 0.000000 5.867032 4.765583 7.223995 3.402113 8.401795 2.557219 9.746409 1.419385 10.951591 0.000000 5.888898 4.783273 7.254774 3.409790 8.435343 2.559239 9.786635 1.419356 10.993620 2.436478 0.000000 7.093599 6.083628 8.511627 4.638053 9.615704 3.860428 11.010429 2.465735 12.155789 1.413286 2.819919 0.000000 7.111650 6.097458 8.537781 4.643563 9.645040 3.861659 11.046104 2.465469 12.193713 2.819355 1.413412 2.443197 0.000000 7.647324 6.657680 9.105301 5.154277 10.187772 4.375483 11.613414 2.854541 12.738655 2.450270 2.450654 1.414382 1.414358 0.000000 1.110109 2.180635 2.180846 2.814322 2.815203 4.263356 4.258517 5.273674 5.283643 6.119838 5.774871 7.234105 6.943776 7.602067 0.000000 1.110165 2.180054 2.179987 2.805240 2.811050 4.253166 4.252551 5.253664 5.275719 5.731872 6.115587 6.899230 7.221931 7.571900 1.775497 0.000000 2.179893 1.110575 2.804917 2.179213 4.247857 2.803470 5.273108 4.216356 6.677774 4.832240 5.278554 6.220048 6.573691 6.979177 3.095919 2.538247 0.000000 2.181063 1.110496 2.814126 2.180498 4.257199 2.809478 5.287280 4.230032 6.692018 5.275869 4.867738 6.577899 6.254344 6.999434 2.534429 3.096328 1.775878 0.000000 2.179725 2.806905 1.110424 4.245736 2.179438 5.271238 2.808050 6.650399 4.247200 7.260663 7.584121 8.601824 8.877253 9.335352 3.095828 2.535962 2.572552 3.135804 0.000000 2.180323 2.810728 1.110378 4.254744 2.180198 5.283425 2.812351 6.669842 4.252011 7.574112 7.315614 8.875911 8.655724 9.363024 2.535769 3.095649 3.127832 2.586790 1.775839 0.000000 2.815047 2.183710 4.254570 1.108866 5.285891 2.184033 6.691183 2.780956 7.822018 3.164334 3.789785 4.335926 4.812494 5.043052 3.143399 2.582914 2.539584 3.098474 4.441495 4.791533 0.000000 2.821623 2.185122 4.265791 1.108857 5.299958 2.184564 6.708420 2.793923 7.840998 3.800612 3.185856 4.828773 4.359888 5.064721 2.600009 3.138501 3.098565 2.539862 4.793476 4.461907 1.774145 0.000000 2.812471 4.253285 2.181155 5.279930 1.110367 6.690354 2.179502 7.799607 2.802073 8.307449 8.594484 9.472567 9.725874 10.130511 3.137685 2.582793 4.442750 4.791164 2.537273 3.096573 5.165652 5.474748 0.000000 2.816480 4.258656 2.181355 5.291260 1.110341 6.703494 2.179917 7.820415 2.804617 8.587083 8.363024 9.726855 9.528993 10.161000 2.591717 3.138191 4.787639 4.453343 3.096183 2.535866 5.473991 5.191672 1.775720 0.000000 4.245898 2.802594 5.274927 2.177655 6.685213 1.108137 7.819892 2.168347 9.198627 3.417020 2.710378 4.601275 4.102361 4.879141 4.441925 4.778426 3.124999 2.573457 5.448433 5.160200 3.090730 2.525127 7.035208 6.817504 0.000000 4.231854 2.788519 5.251762 2.176174 6.662219 1.108175 7.790724 2.167192 9.169713 2.707464 3.416153 4.098976 4.599214 4.876158 4.774950 4.425674 2.551595 3.112260 5.124077 5.432831 2.532275 3.090067 6.786847 7.025793 1.779147 0.000000 4.248848 5.274231 2.806860 6.679746 2.178098 7.811442 1.109345 9.165444 2.181602 9.767115 10.026846 11.073686 11.304030 11.787999 4.787073 4.440253 5.147738 5.460067 2.575204 3.132054 6.805417 7.049785 2.533794 3.093529 7.932075 7.699187 0.000000 4.253154 5.280872 2.809022 6.690732 2.178297 7.825094 1.109331 9.185342 2.182077 10.007942 9.831431 11.293756 11.137176 11.816093 4.449866 4.785614 5.450483 5.169037 3.129265 2.582262 7.043880 6.834217 3.093382 2.533160 7.742392 7.913030 1.774474 0.000000 5.317904 6.721713 4.283353 7.857899 2.843817 9.238657 2.198074 10.396746 1.106581 10.918124 11.155654 12.082586 12.298160 12.733506 5.502616 5.198351 6.836498 7.077314 4.469980 4.815646 7.781111 8.000365 2.615602 3.166944 9.491442 9.295474 2.547917 3.108458 0.000000 6.100670 7.360511 4.781098 8.671241 3.540769 9.941382 2.204951 11.224643 1.105662 11.888179 11.933650 13.125480 13.166748 13.727518 6.273396 6.264965 7.454194 7.470492 4.934959 4.940884 8.790546 8.810894 3.818806 3.821194 10.014871 9.982880 2.529987 2.530829 1.787246 0.000000 5.322314 6.727958 4.285636 7.868329 2.844668 9.251334 2.198345 10.415470 1.106553 11.136455 10.980335 12.286885 12.145097 12.760746 5.211018 5.498961 7.069634 6.854901 4.813356 4.476272 7.992781 7.810921 3.164394 2.619315 9.333587 9.475481 3.108298 2.548692 1.785405 1.787308 0.000000 5.701577 4.629365 6.964918 3.468083 8.140194 2.756722 9.428158 2.177481 10.638846 1.097575 3.431963 2.177296 3.916912 3.442634 6.135511 5.451163 4.467978 5.272080 6.851171 7.410678 3.039249 4.125190 7.966404 8.456373 3.740217 2.502329 9.338059 9.761189 10.543874 11.545780 10.923691 0.000000 5.742255 4.662432 7.022343 3.482144 8.202414 2.760661 9.502748 2.177809 10.716420 3.432184 1.097566 3.917465 2.177353 3.442878 5.508431 6.149825 5.292218 4.519627 7.449916 6.933373 4.121774 3.061209 8.492104 8.047094 2.505999 3.741058 9.816807 9.436930 10.978450 11.629681 10.639080 4.340061 0.000000 7.788746 6.838130 9.186989 5.442994 10.247116 4.734194 11.634707 3.455148 12.746522 2.178141 3.916110 1.096212 3.438110 2.179713 7.999516 7.472240 6.865762 7.424928 9.199436 9.635753 4.980166 5.720379 10.008008 10.415194 5.550165 4.800397 11.637928 11.991499 12.594402 13.716007 12.924857 2.504294 5.013651 0.000000 7.818076 6.860145 9.230183 5.451454 10.296141 4.736136 11.694824 3.454927 12.810891 3.915572 2.178165 3.438044 1.096237 2.179563 7.528017 7.996367 7.428962 6.909843 9.653827 9.272725 5.706015 5.005923 10.431339 10.084655 4.804326 5.548513 12.025554 11.728224 12.960350 13.786295 12.684304 5.013125 2.504184 4.346216 0.000000 8.668078 7.728494 10.146206 6.211936 11.184299 5.471352 12.631504 3.950428 13.718577 3.444560 3.444806 2.182673 2.182550 1.095891 8.582271 8.550052 8.057325 8.078825 10.391059 10.420660 6.047423 6.070091 11.092247 11.125140 5.955313 5.952146 12.822308 12.852569 13.684628 14.723895 13.714224 4.348730 4.348742 2.514369 2.513973 0.000000 2.6745592 0.1455901 0.1448417 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= 174 174 174 174 174 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= 8256 NPrTT= 40830 LenC2= 6877 LenP2D= 22102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.14D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -545.546864372929 -545.678130898755 -0.131266525826 -545.910120465507 -0.231989566752 -545.909463086086 0.000657379421 -545.911367470193 -0.001904384107 -545.911529100304 -0.000161630112 -545.911535230225 -0.000006129921 -545.911785078376 -0.000249848151 -545.911785264358 -0.000000185982 -545.911785269776 -0.000000005418 -545.911785316939 -0.000000047163 -545.911785317962 -0.000000001023 -545.911785318152 -0.000000000190 -545.911785318167 -0.000000000015 -545.911785318 14 5.436510296355e+02 -2.868962301574e+03 9.777687353172e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 2818572288 MDV= 2673600813 LenX= 2673600813 LenY= 2673566516 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00478275e-01 -3.84254729e-03 -4.65917250e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007226929 -0.002211385 -0.002175105 0.000165283 -0.000422168 -0.004019415 -0.004933179 0.000116365 0.008546967 0.009588860 0.002050804 0.002817269 0.000654820 0.000843820 -0.011481322 -0.001381433 0.000053794 -0.002263902 0.000095661 0.000139115 0.005834612 0.027684345 -0.002217668 -0.019245095 0.006681342 -0.000334115 -0.001487135 -0.007471264 -0.012782180 0.005260952 -0.007064057 0.013795127 0.004123327 -0.005313640 -0.011361322 0.004043642 -0.004961433 0.011579118 0.002992890 -0.012490973 0.000612868 0.006300026 -0.000070594 0.006425437 0.005277442 0.000255692 -0.005690517 0.006442579 0.001515442 -0.006415484 -0.005785442 -0.000040507 0.006094645 -0.006426812 0.000440012 -0.006163980 -0.005253702 0.001461467 0.005773633 -0.005562383 -0.001989152 -0.005590491 0.004733643 -0.002801033 0.005601610 0.004621324 -0.000655917 -0.005778583 0.005209002 -0.000313083 0.006022672 0.005296223 0.002814068 0.006119571 -0.003072208 0.002197947 -0.006349128 -0.002704518 -0.000619264 -0.005703601 -0.005594660 -0.000875939 0.005419249 -0.005926381 0.000388223 -0.005278096 0.005299727 0.008294517 -0.000052599 -0.000948792 0.000299878 0.005609011 0.004886893 0.004417158 -0.005028395 -0.002720555 0.004570115 0.004572244 -0.003164708 -0.003658918 -0.005716859 0.001894820 -0.003476218 0.006032016 0.001354454 -0.006181293 0.000235472 0.002896344 0.027684345 0.006106144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -545.920498245141 -545.920521654121 -0.000023408980 -545.920521691667 -0.000000037546 -545.920521697647 -0.000000005980 -545.920521709945 -0.000000012298 -545.920521710186 -0.000000000241 -545.920521710195 -0.000000000009 -545.920521710180 0.000000000015 -545.920521710 8 5.427691466764e+02 -2.845660333998e+03 9.666417558203e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 2818572288 MDV= 2673600813 LenX= 2673600813 LenY= 2673566516 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.908232 -9.900981 -9.900951 -9.899659 -9.898028 -9.897985 -9.893297 -9.888239 -9.885975 -9.885255 -9.884346 -9.883463 -9.882744 -9.876973 -0.771386 -0.728195 -0.711639 -0.687360 -0.667222 -0.656541 -0.619249 -0.576286 -0.539320 -0.535138 -0.512405 -0.510187 -0.505748 -0.451798 -0.426284 -0.412286 -0.402231 -0.394379 -0.378238 -0.370129 -0.369910 -0.365503 -0.361472 -0.341563 -0.337220 -0.325748 -0.314085 -0.308336 -0.300957 -0.292696 -0.292510 -0.283604 -0.281307 -0.275350 -0.272713 -0.269375 -0.258207 -0.219616 -0.210218 -0.031985 -0.029960 0.085056 0.089357 0.092616 0.095803 0.098378 0.106661 0.120203 0.125011 0.134114 0.137817 0.142332 0.148905 0.152179 0.154716 0.157945 0.164439 0.165480 0.178713 0.180242 0.182192 0.183101 0.185821 0.194586 0.198254 0.208185 0.211535 0.219839 0.224174 0.238176 0.240504 0.245062 0.248877 0.259971 0.268174 0.269028 0.281360 0.288471 0.295162 0.305586 0.309480 0.312196 0.315756 0.316544 0.326439 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2.228528 3.080020 2.829203 3.002867 2.961262 2.977647 3.018913 3.078053 3.114051 2.399495 3.111992 3.105681 3.073375 2.915634 2.949519 2.582656 2.867868 2.573931 2.603050 2.740719 2.563193 2.710739 2.543246 2.534720 2.564672 2.599813 2.566041 2.586066 2.656237 2.629448 2.781337 2.747960 2.706685 2.744959 2.878398 2.848034 57.407780 57.416640 57.413314 57.406355 57.414049 57.410854 57.403369 57.395668 57.385737 57.395899 57.376877 57.376731 57.376087 57.381665 5.427691466764D+02 PT903.500S 2017-04-22T23:21:23.000+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 C C H H H H H H H H H H H H H H H H H H H H H H -0.396252 -0.373710 -0.385732 -0.401240 -0.362828 -0.572193 -0.371312 0.524057 -0.703428 -0.431131 -0.431682 -0.238858 -0.238183 -0.249503 0.201023 0.195568 0.194445 0.194724 0.197432 0.198545 0.214362 0.213950 0.196575 0.194475 0.207645 0.209762 0.201316 0.201338 0.211773 0.217192 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17431 0.81421 0.72353 0.61966 0.85859 0.91516 0.87736 0.05021 0.21102 0.14089 1.17431 0.81422 0.72369 0.61866 0.85940 0.91399 0.87856 0.04390 0.19676 0.13906 1.17431 0.81422 0.72406 0.61708 0.85950 0.91390 0.87756 0.04875 0.20040 0.14140 1.17433 0.81419 0.72584 0.61823 0.84929 0.92072 0.87580 0.04713 0.23094 0.13345 1.17432 0.81424 0.72492 0.61162 0.85874 0.91382 0.87670 0.03988 0.20002 0.13906 1.17427 0.81416 0.72090 0.69391 0.86007 0.93008 0.88295 0.07179 0.26441 0.15331 1.17431 0.81428 0.72454 0.60677 0.85358 0.91619 0.87883 0.05415 0.19776 0.13584 1.17443 0.81395 0.75760 0.39827 0.87404 0.91386 0.78103 -0.08065 -0.25094 0.11344 1.17427 0.81436 0.72497 0.68416 0.88973 0.91574 0.89303 0.17936 0.23354 0.18730 1.17440 0.81405 0.75168 0.55104 0.88606 0.92564 0.79849 0.12339 0.17316 0.21723 1.17440 0.81405 0.75170 0.55105 0.88559 0.92488 0.79967 0.11967 0.17046 0.22451 1.17442 0.81415 0.75545 0.51951 0.88273 0.92991 0.78928 0.06951 0.09110 0.20369 1.17442 0.81415 0.75546 0.51948 0.88318 0.93025 0.78842 0.07378 0.09469 0.19560 1.17442 0.81418 0.75424 0.53337 0.89739 0.90797 0.79801 0.16562 -0.02650 0.22624 0.51369 0.29197 0.51365 0.29290 0.51368 0.29534 0.51372 0.29396 0.51363 0.29735 0.51366 0.29660 0.51383 0.27595 0.51383 0.27584 0.51350 0.29863 0.51351 0.29818 0.51315 0.28150 0.51311 0.28250 0.51418 0.29119 0.51419 0.29099 0.51092 0.27932 0.51142 0.27354 0.51093 0.27924 0.51651 0.25302 0.51650 0.25292 0.51647 0.26178 0.51647 0.26180 0.51616 0.25801 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 C C H H H H H H H H H H H H H H H H H H H H H H -0.384944 -0.362540 -0.371169 -0.389914 -0.353318 -0.565848 -0.356256 0.504954 -0.696447 -0.415137 -0.415971 -0.229765 -0.229442 -0.244956 0.194341 0.193448 0.190975 0.192320 0.189020 0.189747 0.210220 0.210326 0.187874 0.188304 0.205351 0.204382 0.194630 0.194828 0.209759 0.215040 0.209826 0.230473 0.230578 0.221751 0.221735 0.225828 0.00000 2.22732754e-01 3.06040488e-04 -4.18824110e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5661 0.0008 -0.1065 0.5761 -88.9875 -82.2751 -90.7494 -0.1975 -3.7420 -0.4659 -1.6502 5.0622 -3.4120 -0.1975 -3.7420 -0.4659 -97.8541 0.2240 -3.2757 -36.9442 1.6537 25.0370 -15.7638 -0.1201 0.2982 1.2775 -9560.8188 -373.1724 -382.4707 -7.0137 -269.3226 4.5530 2.2210 -9.6934 2.1336 -1583.8537 -1711.9776 -124.7746 -6.0536 -13.3349 3.0347 0 -545.9205217 4.273E-9 1.131E-5 -1.226862,3.763634,-2.536772,-0.146841,-2.7821169,-0.346351 C01 [X(C14H22)] 0.2227328 0.000306 -0.0418824 @ -0.000029149 -0.000005093 0.000005678 0.000003582 -0.000008013 0.000008405 0.000001251 -0.000006096 -0.000020574 -0.000005579 0.000004705 -0.000021914 0.000012257 0.000008881 0.000010459 0.000058511 -0.000007422 0.000016689 0.000004212 0.000004602 -0.000011434 -0.000042368 0.000016581 0.000009162 -0.000004078 0.000001741 -0.000002855 0.000004154 0.000015380 0.000025527 -0.000004013 -0.000022524 -0.000015712 0.000012786 -0.000001437 0.000003137 -0.000007911 -0.000014173 0.000007690 0.000020498 0.000008459 -0.000002920 0.000004102 0.000007896 -0.000001603 0.000005210 0.000004684 0.000007074 -0.000000976 -0.000008550 -0.000006736 -0.000003303 0.000003418 -0.000007688 -0.000002889 -0.000003782 -0.000000880 0.000002342 0.000004106 -0.000004367 0.000002269 -0.000009372 0.000014067 -0.000005495 -0.000001160 0.000000341 -0.000000298 -0.000002306 -0.000001782 0.000000054 0.000008120 -0.000005204 -0.000006119 0.000006142 0.000007910 -0.000018613 -0.000014306 -0.000004173 -0.000001150 -0.000006193 -0.000001266 -0.000001078 0.000003259 -0.000010532 0.000001772 0.000002751 -0.000000280 0.000007153 0.000005106 -0.000015173 -0.000003516 0.000012865 -0.000004023 0.000000991 -0.000008640 0.000007147 -0.000001053 -0.000000937 -0.000003671 0.000001659 -0.000000508 0.000012855 -0.000000283 0.000001007 -0.000000434 -0.000004933 0.000000812 0.000007082 168.14979999999997 AuxInfo=1/0/N:9,7,5,3,1,2,14,4,12,13,6,10,11,8/E:(9,10)(12,13)/CRV:7.3,9.3,10.3,12.3,13.3,14.3/rA:36CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s8;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000016607 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:9,7,5,3,1,2,14,4,12,13,6,10,11,8/E:(9,10)(12,13)/CRV:7.3,9.3,10.3,12.3,13.3,14.3/rA:36CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s8;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17739.inp" -scrdir="/scratch/" chk=000016607-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000016607 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 12 12 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 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 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 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| 0.000151 0.000049 0.075410 0.028874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.872502e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 790.3288996872 184 424 184 53 53 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 0 168.14979999999997 AuxInfo=1/0/N:9,7,5,3,1,2,14,4,12,13,6,10,11,8/E:(9,10)(12,13)/CRV:7.3,9.3,10.3,12.3,13.3,14.3/rA:36CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s8;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545327 0.000000 1.545480 2.581071 0.000000 2.580773 1.544460 3.963323 0.000000 2.583755 3.965471 1.545244 5.164483 0.000000 3.967836 2.581496 5.162482 1.554629 6.513000 0.000000 3.966672 5.163356 2.582306 6.510128 1.545873 7.744675 0.000000 5.141446 3.937525 6.484073 2.560833 7.724983 1.521394 9.051967 0.000000 5.160921 6.506358 3.961318 7.741603 2.577177 9.073634 1.543992 10.301972 0.000000 5.867032 4.765583 7.223995 3.402113 8.401795 2.557219 9.746409 1.419384 10.951591 0.000000 5.888898 4.783273 7.254774 3.409790 8.435343 2.559239 9.786635 1.419356 10.993619 2.436479 0.000000 7.093598 6.083628 8.511627 4.638052 9.615704 3.860428 11.010429 2.465735 12.155788 1.413286 2.819920 0.000000 7.111650 6.097459 8.537781 4.643563 9.645040 3.861660 11.046105 2.465469 12.193713 2.819354 1.413412 2.443197 0.000000 7.647324 6.657680 9.105300 5.154277 10.187771 4.375483 11.613414 2.854541 12.738655 2.450269 2.450654 1.414382 1.414357 0.000000 1.110109 2.180635 2.180846 2.814322 2.815203 4.263356 4.258517 5.273675 5.283643 6.119838 5.774871 7.234105 6.943776 7.602066 0.000000 1.110166 2.180054 2.179987 2.805240 2.811050 4.253166 4.252552 5.253665 5.275719 5.731872 6.115587 6.899229 7.221931 7.571899 1.775498 0.000000 2.179893 1.110575 2.804916 2.179213 4.247857 2.803469 5.273108 4.216356 6.677774 4.832240 5.278553 6.220048 6.573691 6.979176 3.095919 2.538248 0.000000 2.181064 1.110496 2.814126 2.180498 4.257199 2.809478 5.287281 4.230032 6.692018 5.275869 4.867738 6.577899 6.254344 6.999433 2.534429 3.096329 1.775878 0.000000 2.179725 2.806905 1.110424 4.245736 2.179438 5.271237 2.808050 6.650399 4.247200 7.260663 7.584120 8.601824 8.877253 9.335352 3.095828 2.535962 2.572552 3.135804 0.000000 2.180323 2.810728 1.110378 4.254744 2.180198 5.283425 2.812352 6.669842 4.252010 7.574112 7.315613 8.875910 8.655724 9.363024 2.535769 3.095650 3.127832 2.586790 1.775840 0.000000 2.815047 2.183710 4.254570 1.108866 5.285891 2.184033 6.691183 2.780956 7.822018 3.164333 3.789785 4.335925 4.812494 5.043051 3.143400 2.582915 2.539584 3.098474 4.441495 4.791534 0.000000 2.821623 2.185122 4.265791 1.108857 5.299958 2.184564 6.708420 2.793924 7.840998 3.800612 3.185856 4.828773 4.359888 5.064721 2.600009 3.138501 3.098565 2.539861 4.793476 4.461906 1.774146 0.000000 2.812471 4.253285 2.181155 5.279930 1.110367 6.690354 2.179502 7.799608 2.802072 8.307449 8.594484 9.472567 9.725875 10.130510 3.137685 2.582794 4.442750 4.791164 2.537273 3.096574 5.165652 5.474748 0.000000 2.816480 4.258656 2.181356 5.291261 1.110341 6.703494 2.179917 7.820415 2.804616 8.587083 8.363024 9.726855 9.528993 10.160999 2.591718 3.138192 4.787639 4.453344 3.096183 2.535866 5.473992 5.191672 1.775720 0.000000 4.245898 2.802593 5.274926 2.177655 6.685212 1.108137 7.819892 2.168347 9.198626 3.417021 2.710378 4.601275 4.102361 4.879141 4.441925 4.778426 3.124998 2.573456 5.448433 5.160199 3.090730 2.525127 7.035208 6.817503 0.000000 4.231854 2.788520 5.251762 2.176174 6.662219 1.108174 7.790725 2.167192 9.169713 2.707464 3.416153 4.098975 4.599213 4.876157 4.774950 4.425674 2.551596 3.112260 5.124077 5.432831 2.532275 3.090066 6.786847 7.025794 1.779147 0.000000 4.248849 5.274231 2.806860 6.679747 2.178099 7.811442 1.109345 9.165445 2.181601 9.767116 10.026846 11.073686 11.304031 11.787999 4.787074 4.440253 5.147738 5.460068 2.575204 3.132054 6.805417 7.049786 2.533794 3.093530 7.932075 7.699187 0.000000 4.253153 5.280871 2.809022 6.690732 2.178298 7.825094 1.109331 9.185342 2.182076 10.007942 9.831430 11.293756 11.137177 11.816092 4.449866 4.785614 5.450483 5.169037 3.129265 2.582261 7.043880 6.834216 3.093382 2.533160 7.742392 7.913030 1.774474 0.000000 5.317903 6.721713 4.283353 7.857899 2.843817 9.238657 2.198073 10.396747 1.106581 10.918124 11.155653 12.082585 12.298160 12.733505 5.502616 5.198350 6.836498 7.077314 4.469979 4.815645 7.781111 8.000365 2.615602 3.166944 9.491442 9.295474 2.547917 3.108458 0.000000 6.100670 7.360512 4.781099 8.671241 3.540769 9.941382 2.204951 11.224643 1.105662 11.888179 11.933650 13.125480 13.166748 13.727518 6.273397 6.264966 7.454194 7.470493 4.934959 4.940884 8.790547 8.810895 3.818806 3.821195 10.014871 9.982881 2.529987 2.530829 1.787246 0.000000 5.322314 6.727958 4.285637 7.868329 2.844669 9.251334 2.198345 10.415471 1.106553 11.136455 10.980334 12.286884 12.145097 12.760746 5.211018 5.498961 7.069634 6.854901 4.813356 4.476272 7.992782 7.810922 3.164394 2.619315 9.333586 9.475481 3.108297 2.548693 1.785405 1.787308 0.000000 5.701577 4.629365 6.964918 3.468083 8.140194 2.756722 9.428159 2.177480 10.638846 1.097575 3.431963 2.177295 3.916912 3.442633 6.135511 5.451163 4.467979 5.272080 6.851171 7.410679 3.039249 4.125190 7.966405 8.456373 3.740217 2.502329 9.338059 9.761189 10.543874 11.545781 10.923692 0.000000 5.742254 4.662432 7.022342 3.482144 8.202413 2.760661 9.502748 2.177810 10.716419 3.432184 1.097566 3.917466 2.177354 3.442878 5.508431 6.149825 5.292217 4.519627 7.449915 6.933373 4.121774 3.061208 8.492103 8.047094 2.505999 3.741058 9.816807 9.436929 10.978449 11.629681 10.639080 4.340061 0.000000 7.788747 6.838131 9.186989 5.442994 10.247116 4.734195 11.634708 3.455148 12.746522 2.178141 3.916111 1.096213 3.438110 2.179713 7.999516 7.472240 6.865763 7.424929 9.199436 9.635754 4.980166 5.720380 10.008008 10.415195 5.550166 4.800397 11.637929 11.991499 12.594402 13.716008 12.924857 2.504294 5.013652 0.000000 7.818076 6.860145 9.230183 5.451453 10.296140 4.736137 11.694824 3.454927 12.810890 3.915572 2.178165 3.438044 1.096237 2.179563 7.528016 7.996366 7.428962 6.909843 9.653827 9.272725 5.706015 5.005922 10.431339 10.084655 4.804326 5.548513 12.025554 11.728223 12.960350 13.786296 12.684303 5.013125 2.504184 4.346217 0.000000 8.668078 7.728494 10.146206 6.211937 11.184300 5.471352 12.631504 3.950428 13.718578 3.444560 3.444807 2.182673 2.182551 1.095892 8.582271 8.550053 8.057326 8.078825 10.391060 10.420660 6.047423 6.070092 11.092247 11.125140 5.955314 5.952146 12.822309 12.852569 13.684629 14.723895 13.714224 4.348730 4.348743 2.514369 2.513974 0.000000 C14H22 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 0 168.14979999999997 AuxInfo=1/0/N:9,7,5,3,1,2,14,4,12,13,6,10,11,8/E:(9,10)(12,13)/CRV:7.3,9.3,10.3,12.3,13.3,14.3/rA:36CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s8;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6745590 0.1455901 0.1448417 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= 8256 NPrTT= 40830 LenC2= 6877 LenP2D= 22102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.14D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -545.585521995909 -545.704597067087 -0.119075071178 -545.919311524312 -0.214714457224 -545.919493776705 -0.000182252393 -545.920335708162 -0.000841931457 -545.920350671506 -0.000014963344 -545.920361888313 -0.000011216807 -545.920510088852 -0.000148200539 -545.920510163729 -0.000000074877 -545.920510195720 -0.000000031992 -545.920510218659 -0.000000022939 -545.920510219917 -0.000000001258 -545.920510219991 -0.000000000074 -545.920510220004 -0.000000000013 -545.920510220 14 5.427693222790e+02 -2.845660631904e+03 9.666418997182e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024954. 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= 17020 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= 6.94D-15 1.00D-09 XBig12= 2.11D+02 8.35D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.94D-15 1.00D-09 XBig12= 5.53D+01 2.19D+00. 108 vectors produced by pass 2 Test12= 6.94D-15 1.00D-09 XBig12= 1.70D-01 5.00D-02. 107 vectors produced by pass 3 Test12= 6.94D-15 1.00D-09 XBig12= 2.43D-05 7.93D-04. 46 vectors produced by pass 4 Test12= 6.94D-15 1.00D-09 XBig12= 8.84D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 6.94D-15 1.00D-09 XBig12= 4.37D-13 7.41D-08. 1 vectors produced by pass 6 Test12= 6.94D-15 1.00D-09 XBig12= 2.33D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 481 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.917 -1.805 137.508 18.971 2.211 112.003 265.902 -4.562 272.074 48.352 7.553 188.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1547.700S 2017-04-22T23:28:26.000+02:00 -9.90823 -9.90098 -9.90095 -9.89966 -9.89803 -9.89798 -9.89330 -9.88824 -9.88597 -9.88525 -9.88434 -9.88346 -9.88274 -9.87697 -0.77138 -0.72819 -0.71164 -0.68736 -0.66722 -0.65654 -0.61925 -0.57629 -0.53932 -0.53514 -0.51240 -0.51019 -0.50575 -0.45179 -0.42628 -0.41228 -0.40223 -0.39438 -0.37824 -0.37013 -0.36991 -0.36550 -0.36147 -0.34156 -0.33722 -0.32575 -0.31408 -0.30833 -0.30095 -0.29270 -0.29251 -0.28360 -0.28131 -0.27535 -0.27271 -0.26937 -0.25821 -0.21962 -0.21022 -0.03199 -0.02996 0.08506 0.08936 0.09262 0.09581 0.09838 0.10666 0.12020 0.12501 0.13412 0.13781 0.14233 0.14890 0.15218 0.15472 0.15794 0.16444 0.16548 0.17871 0.18024 0.18219 0.18310 0.18582 0.19459 0.19826 0.20819 0.21154 0.21984 0.22417 0.23818 0.24050 0.24507 0.24888 0.25997 0.26818 0.26902 0.28136 0.28850 0.29516 0.30559 0.30949 0.31220 0.31575 0.31655 0.32644 0.33098 0.35076 0.35281 0.35831 0.36697 0.37344 0.37519 0.38051 0.38568 0.40338 0.41126 0.41265 0.42183 0.43119 0.43410 0.44046 0.45285 0.47119 0.48380 0.49335 0.50155 0.50277 0.51571 0.52870 0.54349 0.54978 0.57782 0.58187 0.61728 0.63440 0.65914 0.67093 0.70963 0.73710 0.75244 0.77315 0.84489 0.88027 0.88637 0.92079 0.92282 0.92934 0.95205 0.97322 0.98195 0.98843 1.00169 1.02128 1.03336 1.03765 1.05571 1.06932 1.08665 1.09644 1.11599 1.12122 1.14018 1.15357 1.16331 1.17414 1.17873 1.18397 1.20201 1.22794 1.26444 1.29878 1.33407 1.35566 1.42766 1.49041 1.54547 22.33768 22.49565 22.54095 22.55913 22.56937 22.60457 22.63382 22.65307 22.67039 22.68054 22.68510 22.68832 22.69602 22.78323 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 C C H H H H H H H H H H H H H H H H H H H H H H -0.384952 -0.362541 -0.371165 -0.389937 -0.353346 -0.565811 -0.356192 0.504942 -0.696483 -0.415134 -0.415938 -0.229789 -0.229413 -0.244967 0.194339 0.193455 0.190972 0.192327 0.189018 0.189750 0.210220 0.210330 0.187882 0.188306 0.205342 0.204377 0.194622 0.194815 0.209762 0.215042 0.209831 0.230447 0.230596 0.221767 0.221710 0.225819 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 C C C C C C C C C C C C C C 0.002841 0.020758 0.007603 0.030612 0.022842 -0.156092 0.033245 0.504942 -0.061849 -0.184687 -0.185342 -0.008022 -0.007703 -0.019149 0.00000 2.22584260e-01 -6.71477742e-03 4.21451562e-02 1.96916634e+02 -1.80540204e+00 1.37507816e+02 1.89714108e+01 2.21061824e+00 1.12002837e+02 -14.1934 -9.9779 -3.7735 -0.0004 0.0004 0.0005 17.3086 31.9663 39.4882 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 5.0147 31.0851 37.6654 49.4325 86.4130 91.6915 100.7786 139.2076 145.4405 171.2363 197.8625 235.2419 289.6819 335.1615 335.9613 403.0519 424.5094 459.7678 515.1774 584.4742 617.5810 704.9046 720.4943 727.5871 747.3455 758.8669 787.4986 809.1021 850.8035 855.7946 888.8471 914.3359 929.4828 974.6166 984.6047 989.6671 992.3307 1002.5603 1012.1521 1026.6167 1041.4590 1056.5263 1058.0516 1078.1744 1080.8418 1109.2636 1119.4908 1170.8423 1185.5660 1185.7398 1214.6440 1216.9118 1221.4045 1256.7524 1257.8175 1279.9856 1282.4645 1292.9110 1294.2413 1295.9014 1324.7760 1326.8135 1343.8394 1354.8063 1355.3544 1382.0628 1389.3643 1439.5675 1461.1938 1461.6573 1465.5541 1468.2720 1474.6449 1477.9282 1481.2141 1483.0141 1487.1409 1489.4955 1592.3935 1613.8168 2948.4453 2949.9033 2952.3592 2959.2604 2966.8291 2968.2866 2971.1561 2977.8863 2982.6808 2989.0447 3000.4373 3012.8995 3023.0359 3036.0138 3047.8114 3067.5302 3069.8769 3112.7093 3113.1393 3129.7942 3141.2088 3160.4851 3.6372 2.3024 3.0210 2.6411 2.1679 2.8587 2.2428 1.8520 2.1158 3.6638 4.3308 1.1097 3.2428 2.8058 2.7972 2.8159 3.2557 3.0093 3.1955 4.2699 6.3554 1.7289 1.0615 1.0793 1.1165 1.9609 1.1863 3.8629 1.2433 1.2431 1.8832 1.4748 1.2412 1.3877 3.8619 6.2051 1.3843 1.1824 4.1656 2.1855 3.1590 1.4125 2.9394 2.3438 2.1952 1.3005 2.6019 1.0525 1.1791 1.6343 1.2874 2.3875 1.4571 1.3325 1.3031 1.0964 1.0992 1.0919 1.3306 1.1335 1.3969 1.2551 1.4816 1.5966 1.6829 7.7825 1.2178 2.1759 1.0746 1.0741 1.0712 1.0889 1.0903 1.0424 1.1138 2.1591 1.0892 1.0968 6.0361 6.1853 1.0589 1.0589 1.0592 1.0591 1.0589 1.0588 1.0365 1.0591 1.0966 1.0987 1.1012 1.1023 1.1041 1.1047 1.1047 1.1007 1.0993 1.0864 1.0872 1.0907 1.0958 1.1015 0.0001 0.0013 0.0025 0.0038 0.0095 0.0142 0.0134 0.0211 0.0264 0.0633 0.0999 0.0362 0.1603 0.1857 0.1860 0.2695 0.3457 0.3748 0.4997 0.8594 1.4282 0.5061 0.3247 0.3366 0.3674 0.6653 0.4335 1.4899 0.5303 0.5364 0.8766 0.7264 0.6318 0.7766 2.2058 3.5808 0.8031 0.7002 2.5143 1.3571 2.0187 0.9290 1.9388 1.6052 1.5110 0.9429 1.9212 0.8501 0.9765 1.3538 1.1191 2.0831 1.2808 1.2400 1.2147 1.0584 1.0652 1.0754 1.3132 1.1215 1.4444 1.3018 1.5765 1.7266 1.8215 8.7584 1.3851 2.6568 1.3518 1.3520 1.3555 1.3831 1.3970 1.3415 1.4398 2.7977 1.4193 1.4337 9.0179 9.4911 5.4234 5.4288 5.4396 5.4645 5.4913 5.4966 5.3909 5.5336 5.7479 5.7837 5.8412 5.8954 5.9450 5.9996 6.0462 6.1021 6.1037 6.2018 6.2078 6.2952 6.3706 6.4822 0.0014 0.0050 0.0131 0.0166 0.0468 0.0776 0.0121 0.0023 0.0140 0.2561 0.7262 0.0006 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