Gaussian 09 GINC-KIMIK2077 CBGUSER 000138257 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.1177 0 1 AuxInfo=1/0/N:11,10,9,8,7,4,5,6,2,3,1/E:(6,7)(9,10)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25570.inp" -scrdir="/scratch/" chk=000138257.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138257 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 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 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 6 12 4 13 14 5 15 16 5 17 18 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 31 32 33 1.5255 1.5254 1.5187 1.0986 1.5256 1.097 1.0943 1.5251 1.0944 1.097 1.5296 1.0947 1.0961 1.0962 1.0947 1.5285 1.0974 1.097 1.5304 1.0958 1.0969 1.5305 1.0967 1.0966 1.5301 1.0971 1.0971 1.5209 1.0965 1.0965 1.0944 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 1 4 4 13 1 1 1 5 5 15 2 2 2 5 5 17 3 3 3 4 4 19 1 1 1 7 7 21 6 6 6 8 8 23 7 7 7 9 9 25 8 8 8 10 10 27 9 9 9 11 11 29 10 10 10 31 31 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 6 12 6 12 12 4 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 4 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 102.308 113.2219 109.2122 113.2211 108.9914 109.603 104.0794 111.0152 112.8862 109.6747 111.142 108.0158 103.9474 112.4242 110.9243 111.9958 109.6832 107.8589 106.1371 111.2727 110.4529 111.82 109.773 107.4131 106.0799 110.3369 111.3927 109.7388 111.8893 107.4265 111.4907 110.3157 109.2254 109.3929 109.5972 106.6991 111.3249 110.4364 109.5687 108.5829 109.5676 107.2663 111.2182 109.7345 109.6488 109.5818 109.3799 107.189 113.3404 109.3274 109.1991 108.955 109.0607 106.7466 113.5416 109.3186 109.3192 108.8574 108.7547 106.8306 110.3535 110.8697 110.8759 108.1727 108.1785 108.2935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3 3 3 6 6 6 12 12 12 2 2 2 6 6 6 12 12 12 2 2 2 3 3 3 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 13 14 4 13 14 4 13 14 5 15 16 5 15 16 5 15 16 7 21 22 7 21 22 7 21 22 5 17 18 5 17 18 5 17 18 4 19 20 4 19 20 4 19 20 3 19 20 3 19 20 3 19 20 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 31 32 33 31 32 33 31 32 33 39.789 -78.1278 160.4193 161.9801 44.0633 -77.3896 -75.5997 166.4835 45.0306 -40.2376 -161.5679 77.5705 -162.4293 76.2404 -44.6212 75.3117 -46.0186 -166.8802 61.558 -60.1971 -177.1727 177.438 55.6829 -61.2928 -60.6445 177.6004 60.6247 -24.2321 -146.0943 94.6999 94.6049 -27.2572 -146.4631 -146.0263 92.1115 -27.0943 25.4079 -93.3879 147.3883 147.024 28.2282 -90.9957 -93.2553 147.9489 28.725 -0.7289 118.4606 -122.3917 120.7832 -120.0273 -0.8796 -120.1072 -0.9177 118.23 178.6449 -60.6551 57.2897 -59.0672 61.6328 179.5776 57.5923 178.2923 -63.7629 -178.45 60.1351 -57.3463 59.7674 -61.6475 -179.1289 -57.0941 -178.509 64.0096 179.0235 57.2713 -59.1816 -59.4724 178.7754 62.3225 57.7624 -63.9898 179.5573 178.9395 -59.3032 57.3138 -59.1003 62.657 179.274 57.0673 178.8246 -64.5584 179.9661 60.135 -60.1916 57.9522 -61.8789 177.7945 -58.0938 -177.9249 61.7485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 6105 NPrTT= 29700 LenC2= 5544 LenP2D= 18446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.11D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00363 0.00366 0.00387 0.00402 0.00433 0.00491 0.00610 0.02088 0.02200 0.03436 0.03449 0.03453 0.03486 0.03535 0.03960 0.04023 0.04192 0.04275 0.04796 0.04810 0.04817 0.04863 0.04947 0.04995 0.05263 0.05534 0.05610 0.05628 0.05680 0.05746 0.06349 0.07172 0.07187 0.07276 0.07473 0.08406 0.08460 0.08467 0.08482 0.08674 0.08958 0.09529 0.11362 0.12269 0.12275 0.12302 0.12309 0.12437 0.13459 0.16000 0.16024 0.16055 0.19900 0.20489 0.21569 0.21877 0.21908 0.21985 0.24342 0.27478 0.27676 0.28756 0.29226 0.29392 0.29461 0.29579 0.30245 0.30303 0.31329 0.32917 0.33536 0.33870 0.33987 0.34004 0.34009 0.34015 0.34026 0.34031 0.34048 0.34062 0.34071 0.34097 0.34115 0.34147 0.34180 0.34274 0.34282 0.34295 0.34296 0.34315 0.34429 0.34719 RFO step: Lambda=-9.47694706D-08. 1 2 0.00127317 0.00000085 0.00000055 0.00000007 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 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 D94 D95 D96 D97 D98 D99 2.93556 2.93308 2.91691 2.10228 2.94362 2.09667 2.08792 2.94018 2.08925 2.09600 2.96620 2.08823 2.08974 2.08983 2.08800 2.92148 2.10007 2.09871 2.91998 2.09600 2.09868 2.92011 2.09853 2.09866 2.92105 2.09830 2.09847 2.91788 2.09646 2.09634 2.08944 2.09108 2.09114 1.78309 2.00563 1.89146 1.98860 1.89251 1.89656 1.83299 1.89586 1.97473 1.92689 1.96098 1.87213 1.83312 1.96778 1.89836 1.96677 1.92545 1.87205 1.84808 1.94647 1.92623 1.95516 1.92516 1.86385 1.84418 1.92557 1.94959 1.92471 1.95582 1.86505 1.99369 1.89823 1.90628 1.90732 1.89875 1.85451 1.97495 1.91198 1.90665 1.90423 1.90737 1.85481 1.97982 1.90578 1.90747 1.90677 1.90695 1.85275 1.97879 1.90822 1.90781 1.90602 1.90566 1.85313 1.97262 1.90499 1.90458 1.91195 1.91213 1.85377 1.94764 1.93649 1.93665 1.88135 1.88145 1.87745 0.66947 -1.39215 2.81427 2.83197 0.77035 -1.30642 -1.32642 2.89514 0.81837 -0.68065 -2.82857 1.38057 -2.85451 1.28074 -0.79330 1.31448 -0.83345 -2.90749 1.13175 -1.00390 -3.02087 -3.10221 1.04532 -0.97164 -0.99027 -3.12592 1.14030 -0.40694 -2.53793 1.67649 1.63357 -0.49742 -2.56619 -2.56057 1.59163 -0.47714 0.43350 -1.64678 2.56458 2.58208 0.50180 -1.57002 -1.60930 2.59361 0.52179 -0.01587 2.06498 -2.14295 2.10955 -2.09279 -0.01753 -2.10001 -0.01916 2.05610 3.11549 -1.03878 0.98638 -1.03702 1.09190 3.11706 0.98080 3.10972 -1.14831 3.14041 1.00940 -1.01029 1.00716 -1.12385 3.13965 -1.01407 3.13810 1.11841 -3.13172 1.02034 -1.00136 -1.00127 -3.13239 1.12910 1.01869 -1.11244 -3.13413 3.14101 -1.00999 1.00887 -1.00983 1.12236 3.14123 1.00945 -3.14155 -1.12269 3.13959 1.04120 -1.04496 1.01131 -1.08709 3.10994 -1.01570 -3.11409 1.08293 0.00004 -0.00002 0.00005 -0.00001 0.00006 -0.00002 0.00001 0.00006 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00004 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00006 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00006 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00007 0.00004 -0.00004 0.00010 -0.00002 -0.00001 0.00005 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00007 -0.00003 0.00001 -0.00002 0.00007 -0.00001 0.00004 -0.00004 -0.00003 -0.00005 0.00013 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00009 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 0.00008 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 0.00005 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00001 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0.00022 0.00036 0.00032 0.00022 0.00036 0.00032 -0.00003 -0.00001 -0.00019 0.00009 0.00011 -0.00007 -0.00014 -0.00012 -0.00030 -0.00009 -0.00013 0.00003 -0.00005 -0.00009 0.00007 0.00007 0.00003 0.00019 0.00014 0.00028 -0.00001 0.00019 0.00033 0.00004 0.00004 0.00017 -0.00011 -0.00022 -0.00021 -0.00027 -0.00035 -0.00033 -0.00039 -0.00013 -0.00011 -0.00017 0.00035 0.00027 0.00041 0.00034 0.00026 0.00040 0.00037 0.00029 0.00043 0.00039 0.00048 0.00031 0.00040 0.00048 0.00031 0.00041 0.00050 0.00033 0.00015 -0.00009 0.00013 -0.00003 0.00014 -0.00006 0.00001 0.00016 0.00003 -0.00002 0.00010 0.00004 0.00002 0.00006 0.00001 0.00012 -0.00002 -0.00001 0.00006 0.00000 -0.00001 0.00006 -0.00002 0.00000 0.00006 0.00002 0.00002 0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00028 0.00000 -0.00011 0.00033 -0.00001 0.00004 0.00002 -0.00008 0.00002 0.00004 -0.00005 0.00004 0.00003 -0.00008 0.00005 -0.00007 0.00018 -0.00009 -0.00014 0.00020 0.00025 -0.00002 -0.00019 -0.00011 -0.00009 0.00010 0.00021 -0.00016 0.00006 -0.00012 -0.00026 0.00018 0.00013 0.00000 -0.00009 0.00007 0.00019 -0.00009 -0.00009 -0.00006 -0.00011 0.00016 -0.00029 0.00008 0.00009 0.00004 -0.00001 0.00013 0.00006 0.00001 0.00000 -0.00005 -0.00006 0.00004 0.00001 0.00003 0.00004 -0.00006 -0.00006 0.00005 -0.00016 0.00010 0.00010 -0.00004 -0.00003 0.00003 0.00050 0.00047 0.00046 0.00072 0.00069 0.00068 0.00068 0.00066 0.00065 -0.00050 -0.00038 -0.00026 -0.00050 -0.00038 -0.00025 -0.00077 -0.00064 -0.00052 0.00138 0.00143 0.00118 0.00127 0.00131 0.00107 0.00150 0.00155 0.00130 -0.00030 -0.00031 -0.00047 -0.00036 -0.00037 -0.00053 -0.00032 -0.00032 -0.00048 0.00038 0.00057 0.00052 0.00025 0.00044 0.00039 0.00022 0.00041 0.00036 -0.00002 -0.00004 -0.00026 0.00012 0.00011 -0.00011 -0.00015 -0.00016 -0.00038 -0.00014 -0.00015 -0.00007 -0.00009 -0.00010 -0.00001 -0.00006 -0.00007 0.00002 0.00001 0.00010 -0.00014 0.00004 0.00014 -0.00011 -0.00006 0.00004 -0.00020 -0.00013 -0.00012 -0.00017 -0.00021 -0.00019 -0.00024 -0.00004 -0.00003 -0.00008 0.00048 0.00043 0.00053 0.00050 0.00045 0.00054 0.00048 0.00043 0.00053 0.00041 0.00050 0.00033 0.00041 0.00050 0.00033 0.00042 0.00051 0.00035 2.93571 2.93300 2.91703 2.10225 2.94375 2.09661 2.08793 2.94035 2.08928 2.09598 2.96630 2.08827 2.08977 2.08989 2.08801 2.92160 2.10005 2.09871 2.92004 2.09601 2.09867 2.92017 2.09851 2.09866 2.92111 2.09833 2.09849 2.91789 2.09647 2.09636 2.08947 2.09108 2.09114 1.78281 2.00563 1.89135 1.98894 1.89249 1.89660 1.83302 1.89578 1.97475 1.92694 1.96093 1.87216 1.83314 1.96770 1.89841 1.96670 1.92563 1.87197 1.84795 1.94668 1.92649 1.95514 1.92497 1.86375 1.84409 1.92568 1.94979 1.92455 1.95588 1.86493 1.99343 1.89841 1.90641 1.90732 1.89866 1.85458 1.97514 1.91189 1.90656 1.90416 1.90727 1.85497 1.97953 1.90585 1.90756 1.90681 1.90694 1.85288 1.97885 1.90823 1.90781 1.90597 1.90560 1.85317 1.97263 1.90502 1.90462 1.91188 1.91208 1.85381 1.94748 1.93659 1.93675 1.88131 1.88142 1.87748 0.66997 -1.39168 2.81473 2.83269 0.77104 -1.30573 -1.32574 2.89580 0.81902 -0.68115 -2.82896 1.38031 -2.85502 1.28036 -0.79355 1.31371 -0.83409 -2.90801 1.13313 -1.00247 -3.01968 -3.10094 1.04664 -0.97057 -0.98877 -3.12437 1.14160 -0.40724 -2.53823 1.67602 1.63321 -0.49778 -2.56671 -2.56088 1.59131 -0.47762 0.43388 -1.64621 2.56510 2.58233 0.50224 -1.56963 -1.60908 2.59402 0.52215 -0.01589 2.06494 -2.14320 2.10967 -2.09268 -0.01764 -2.10015 -0.01932 2.05572 3.11535 -1.03893 0.98632 -1.03711 1.09179 3.11704 0.98074 3.10964 -1.14829 3.14042 1.00951 -1.01043 1.00720 -1.12371 3.13954 -1.01413 3.13814 1.11821 -3.13186 1.02022 -1.00153 -1.00147 -3.13259 1.12886 1.01865 -1.11247 -3.13421 3.14149 -1.00956 1.00940 -1.00933 1.12281 -3.14142 1.00993 -3.14112 -1.12216 3.14000 1.04169 -1.04463 1.01172 -1.08659 3.11027 -1.01528 -3.11358 1.08328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.005840 0.001273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.620526e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 6 12 4 13 14 5 15 16 5 17 18 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 31 32 33 1.5534 1.5521 1.5436 1.1125 1.5577 1.1095 1.1049 1.5559 1.1056 1.1092 1.5696 1.105 1.1058 1.1059 1.1049 1.546 1.1113 1.1106 1.5452 1.1092 1.1106 1.5453 1.1105 1.1106 1.5458 1.1104 1.1105 1.5441 1.1094 1.1093 1.1057 1.1066 1.1066 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 1 4 4 13 1 1 1 5 5 15 2 2 2 5 5 17 3 3 3 4 4 19 1 1 1 7 7 21 6 6 6 8 8 23 7 7 7 9 9 25 8 8 8 10 10 27 9 9 9 11 11 29 10 10 10 31 31 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 6 12 6 12 12 4 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 4 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 102.1633 114.914 108.3726 113.9384 108.4327 108.6648 105.0228 108.6249 113.1435 110.4029 112.3558 107.2649 105.0298 112.7458 108.7679 112.6878 110.3201 107.2607 105.8874 111.5246 110.365 112.0225 110.3033 106.7909 105.6637 110.3273 111.7031 110.2779 112.0602 106.8594 114.2302 108.7603 109.2218 109.2816 108.7904 106.2558 113.1561 109.5483 109.243 109.1041 109.2845 106.2727 113.4352 109.1929 109.2899 109.25 109.2605 106.1549 113.3764 109.3331 109.3092 109.2068 109.1865 106.1766 113.0228 109.1478 109.1244 109.5464 109.5573 106.2131 111.5916 110.9529 110.9619 107.7932 107.7993 107.5699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3 3 3 6 6 6 12 12 12 2 2 2 6 6 6 12 12 12 2 2 2 3 3 3 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 13 14 4 13 14 4 13 14 5 15 16 5 15 16 5 15 16 7 21 22 7 21 22 7 21 22 5 17 18 5 17 18 5 17 18 4 19 20 4 19 20 4 19 20 3 19 20 3 19 20 3 19 20 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 31 32 33 31 32 33 31 32 38.3579 -79.7643 161.2457 162.26 44.1379 -74.8522 -75.9984 165.8794 46.8894 -38.9981 -162.0653 79.1009 -163.5516 73.3812 -45.4526 75.314 -47.7532 -166.587 64.8444 -57.5194 -173.0829 -177.7436 59.8927 -55.6708 -56.7385 -179.1022 65.3343 -23.316 -145.4125 96.0558 93.5966 -28.4999 -147.0316 -146.7098 91.1938 -27.3379 24.8377 -94.3533 146.9399 147.9421 28.7511 -89.9557 -92.206 148.603 29.8962 -0.9091 118.3145 -122.7817 120.8683 -119.908 -1.0043 -120.3216 -1.0979 117.8058 178.5044 -59.5175 56.5157 -59.4171 62.5611 178.5942 56.1956 178.1737 -65.7931 179.9325 57.8345 -57.8851 57.7061 -64.3919 179.8885 -58.102 179.8 64.0803 -179.4346 58.4609 -57.3735 -57.3684 -179.4729 64.6927 58.3667 -63.7379 -179.5723 179.9665 -57.8683 57.8042 -57.8588 64.3065 -180.021 57.8371 -179.9977 -64.3251 179.8852 59.6563 -59.8719 57.9435 -62.2854 178.1864 -58.1953 -178.4243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:11,10,9,8,7,4,5,6,2,3,1/E:(6,7)(9,10)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.525485 0.000000 1.525422 2.376152 0.000000 2.405593 1.525605 2.440890 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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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.17430 0.81408 0.72721 0.52971 0.87823 0.85821 0.90160 -0.00067 -0.02692 0.12797 1.17426 0.81419 0.72586 0.61772 0.87666 0.89501 0.90981 0.11490 0.15827 0.22253 1.17426 0.81416 0.72529 0.62029 0.86216 0.90059 0.91710 0.07960 0.17211 0.25377 1.17426 0.81420 0.72485 0.59974 0.86808 0.88715 0.92345 0.09152 0.13040 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-2.1306 -0.1897 2.3203 0.4274 -0.1262 0.5444 21.2273 -2.6450 -0.6835 4.7304 -5.0882 2.2092 8.3090 -0.6315 -1.2895 -1.2916 -5029.9514 -399.3777 -161.2063 40.5996 -6.0724 6.0535 8.3650 -0.5106 0.5929 -898.6647 -824.2773 -92.9128 7.7325 -4.3466 3.0517 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 0 132.1177 AuxInfo=1/0/N:11,10,9,8,7,4,5,6,2,3,1/E:(6,7)(9,10)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553432 0.000000 1.552120 2.416251 0.000000 2.468601 1.557696 2.490636 0.000000 2.466235 2.495765 1.555878 1.569644 0.000000 1.543561 2.610733 2.595354 3.877343 3.870507 0.000000 2.594483 3.210374 3.985042 4.673735 5.044148 1.545981 0.000000 3.970603 4.635869 5.174415 6.126754 6.399647 2.580004 1.545189 0.000000 5.177803 5.629072 6.527802 7.146137 7.624355 3.965010 2.583539 1.545258 0.000000 6.520472 7.036427 7.757348 8.567486 8.961252 5.163114 3.966892 2.583141 1.545755 0.000000 7.754693 8.140229 9.087655 9.667723 10.199099 6.505817 5.160420 3.961767 2.576905 1.544075 0.000000 1.112477 2.177193 2.176836 2.817014 2.809195 2.172392 2.808905 4.241691 5.279153 6.683654 7.817636 0.000000 2.178316 1.109508 2.799105 2.205096 3.032201 2.737887 3.377887 4.581004 5.620646 6.912318 8.059361 3.077919 0.000000 2.232281 1.104878 3.407569 2.226299 3.420378 3.034352 3.084736 4.537419 5.254382 6.732293 7.674352 2.479630 1.783092 0.000000 2.226736 3.407866 1.105585 3.424484 2.229358 2.999633 4.398866 5.464025 6.848276 8.006292 9.365990 2.478234 3.862134 4.300495 0.000000 2.178777 2.794062 1.109156 3.013227 2.202167 2.728039 4.214306 5.199786 6.635875 7.743329 9.139998 3.079597 2.727501 3.860329 1.783328 0.000000 3.382926 2.215999 3.263140 1.105044 2.232867 4.641666 5.419877 6.804029 7.800350 9.185741 10.269059 3.878178 2.404458 2.797353 4.253884 3.491868 0.000000 3.025539 2.201866 3.243754 1.105844 2.211621 4.489526 5.067044 6.591053 7.463048 8.951067 9.944544 2.975215 3.064461 2.412378 3.998633 3.968080 1.774835 0.000000 3.007655 3.233606 2.199813 2.211329 1.105889 4.465358 5.554831 6.950247 8.120806 9.491299 10.689143 2.946162 3.974292 3.973351 2.421018 3.066806 2.964664 2.336717 0.000000 3.388660 3.281419 2.216541 2.233246 1.104919 4.644544 5.915614 7.189438 8.474683 9.754852 11.037594 3.873385 3.532525 4.262611 2.794494 2.409398 2.399055 2.953675 1.775559 0.000000 2.172773 2.833691 2.833162 4.093011 4.096795 1.111308 2.181676 2.820562 4.259519 5.289810 6.691864 3.087067 2.511001 3.398429 3.385794 2.516516 4.636906 4.899438 4.891726 4.656453 0.000000 2.178245 3.548244 2.807250 4.612207 4.266258 1.110591 2.174754 2.787211 4.234749 5.259703 6.666609 2.533634 3.744976 4.029849 2.789309 2.959297 5.446017 5.189420 4.711519 5.007818 1.777468 0.000000 2.843701 2.874883 4.300660 4.408921 5.106368 2.183527 1.109156 2.177080 2.808052 4.248042 5.271335 3.155035 2.924854 2.492503 4.934012 4.488877 5.009519 4.774125 5.702205 5.945712 2.529696 3.093476 0.000000 2.816317 3.543907 4.257611 4.851986 5.206119 2.180628 1.110573 2.180472 2.814549 4.259548 5.282914 2.572900 4.008703 3.259434 4.523439 4.734770 5.726694 5.021698 5.507030 6.191092 3.097177 2.540168 1.775929 0.000000 4.259455 4.777188 5.300338 6.278009 6.546621 2.806148 2.179226 1.110495 2.180027 2.807510 4.247941 4.779075 4.462181 4.803181 5.683662 5.093676 6.815390 6.890210 7.238340 7.204883 2.589617 3.102213 2.532979 3.095550 0.000000 4.246063 5.211325 5.271370 6.601542 6.630515 2.808100 2.180534 1.110561 2.180213 2.815508 4.253622 4.420967 5.240747 5.245228 5.337342 5.317506 7.363339 7.068540 7.091477 7.414715 3.150232 2.555761 3.093599 2.535765 1.775620 0.000000 5.300055 5.834375 6.704865 7.273007 7.740771 4.258631 2.818062 2.181015 1.110375 2.179813 2.803276 5.165272 6.028920 5.367870 6.935377 6.984586 8.025676 7.441756 8.096551 8.677403 4.798518 4.437761 3.139029 2.592740 3.096378 2.533684 0.000000 5.302461 5.439608 6.720985 6.969979 7.660332 4.251974 2.809230 2.180769 1.110460 2.179614 2.802820 5.465400 5.357031 4.924135 7.199656 6.810704 7.515595 7.260493 8.216243 8.490879 4.447219 4.770420 2.576629 3.132802 2.539680 3.096396 1.775695 0.000000 6.692679 7.428777 7.822961 8.914266 9.128638 5.280609 4.254931 2.809498 2.178323 1.109399 2.182010 6.800880 7.365631 7.229296 7.921374 7.822442 9.607953 9.310115 9.597043 9.922669 5.471093 5.140830 4.782779 4.453792 3.126225 2.585284 2.533826 3.093595 0.000000 6.693754 7.122332 7.835920 8.668143 9.059719 5.274427 4.248338 2.808603 2.177973 1.109337 2.182104 7.030584 6.826175 6.905679 8.152763 7.666842 9.185631 9.165167 9.697315 9.759222 5.165130 5.429607 4.433542 4.787456 2.575664 3.137782 3.093437 2.533313 1.774441 0.000000 8.683082 9.114635 9.954648 10.652353 11.128264 7.360490 6.100732 4.782139 3.540713 2.205269 1.105685 8.785581 8.976609 8.700094 10.195185 9.942045 11.238838 10.974299 11.639638 11.934442 7.471314 7.443034 6.260699 6.273366 4.936083 4.943455 3.819588 3.820115 2.530079 2.531800 0.000000 7.875540 8.323244 9.252762 9.802063 10.325363 6.724999 5.320162 4.283636 2.842526 2.197866 1.106552 7.780943 8.387025 7.793268 9.465746 9.431412 10.480866 9.969808 10.710184 11.232139 7.080901 6.831069 5.494196 5.208474 4.811877 4.474441 2.615754 3.163310 2.548819 3.108305 1.787387 0.000000 7.878780 8.051847 9.265820 9.580090 10.266478 6.722008 5.317146 4.284578 2.844360 2.198005 1.106585 7.986274 7.916852 7.495148 9.663266 9.303686 10.095367 9.836726 10.803173 11.089335 6.847340 7.053827 5.193797 5.500850 4.472623 4.817850 3.166527 2.617252 3.108325 2.547547 1.787483 1.785570 0.000000 3.9853018 0.2810830 0.2696161 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= 151 151 151 151 151 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6105 NPrTT= 29700 LenC2= 5507 LenP2D= 18246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.26D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -431.378824053026 -431.491136535468 -0.112312482443 -431.742211067559 -0.251074532090 -431.742522017704 -0.000310950146 -431.743875183065 -0.001353165361 -431.743884104073 -0.000008921008 -431.743892557628 -0.000008453554 -431.743892592576 -0.000000034948 -431.743892680331 -0.000000087755 -431.743892687528 -0.000000007197 -431.743892687723 -0.000000000195 -431.743892687742 -0.000000000019 -431.743892687743 -0.000000000001 -431.743892688 13 4.300116552100e+02 -2.243648629675e+03 7.603826627042e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 402653184 MDV= 331333493 LenX= 331333493 LenY= 331309336 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66204135e-02 -1.47913937e-02 -2.42538815e-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 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 -0.005354125 -0.006662647 0.010687779 -0.001839140 0.010155852 -0.003085722 0.003405315 -0.007331807 -0.003912457 0.007196850 0.013959341 0.001134012 0.015755359 -0.006160477 -0.001905509 -0.002627231 0.004229267 -0.006958599 -0.004673657 -0.010268586 0.005750354 -0.002515179 0.007776541 -0.005815521 -0.003864639 -0.004186147 0.002837251 0.002036526 -0.000532964 0.000609027 -0.002891800 0.000619787 -0.000385675 -0.000485388 0.001026336 -0.007662794 -0.004596657 -0.002435930 0.006268859 -0.005114836 0.005049928 -0.000500417 0.000188385 -0.007239357 -0.002385407 -0.003978740 -0.002429906 0.006151870 0.003589152 0.004969373 0.003589899 0.001321067 0.005161487 -0.003895166 0.004190815 -0.001865782 -0.004815690 0.006360626 -0.001595306 0.002732971 0.001857587 -0.000739611 0.007661334 -0.002817779 -0.007546680 -0.002769545 0.002040241 0.006747290 0.002444137 -0.000152709 0.001898705 -0.007830973 0.000292505 -0.001876146 0.007792706 -0.000748967 -0.007892824 -0.002512098 0.000486183 0.001930795 -0.008032829 0.000995527 0.007921954 0.002712751 0.000173705 -0.008091417 -0.002362462 0.001022975 -0.002788955 0.007902464 -0.007627864 -0.001293107 0.001224301 -0.001193269 0.002221801 -0.007202553 -0.000430834 0.007269189 0.002533700 0.015755359 0.005169091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -431.752044213875 -431.752105035594 -0.000060821719 -431.752125470946 -0.000020435351 -431.752125432298 0.000000038648 -431.752125723666 -0.000000291368 -431.752125728825 -0.000000005159 -431.752125729460 -0.000000000635 -431.752125729493 -0.000000000033 -431.752125729501 -0.000000000008 -431.752125730 9 4.292175078691e+02 -2.219611763978e+03 7.488436705297e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 402653184 MDV= 331333493 LenX= 331333493 LenY= 331309336 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O 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 -9.887200 -9.883907 -9.881055 -9.881050 -9.880934 -9.880895 -9.880423 -9.880290 -9.878723 -9.878520 -9.875962 -0.748739 -0.717964 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1.010811 1.031091 1.039239 1.060889 1.082317 1.086015 1.091310 1.116273 1.128902 1.138950 1.149602 1.167108 1.176989 1.183323 1.195622 1.207521 1.241533 1.270628 1.297971 1.352246 1.438560 1.487596 1.578590 22.473196 22.537835 22.585168 22.613359 22.622293 22.641922 22.667115 22.684529 22.694877 22.702399 22.708549 15.958823 15.958935 15.958621 15.959213 15.958334 15.957864 15.958242 15.957287 15.957665 15.957919 15.957736 1.295075 1.319130 1.347181 1.387877 1.391313 1.429559 1.440665 1.357809 1.166476 1.335573 1.180089 0.892350 0.850370 1.006160 0.892090 1.004066 0.980513 1.047823 1.130942 1.038420 1.090374 1.145044 1.220579 1.247293 1.242019 1.266895 1.193691 1.128972 1.035653 1.112310 1.142526 1.240539 1.508739 1.013073 1.051084 0.914582 1.024519 0.998641 1.068130 1.049355 1.030792 1.068365 1.078130 1.107626 1.121456 0.979514 1.106564 1.149779 1.157656 1.118785 1.225555 0.901779 1.165235 1.189997 1.151836 1.220437 1.286403 1.403766 1.331781 1.364415 1.290248 1.529357 1.299293 1.385133 1.434690 1.334694 1.277376 1.301520 1.232203 1.368553 1.511435 1.157698 1.481714 1.538576 1.271065 1.402137 1.467008 1.798892 1.211847 1.613543 1.094671 1.778559 2.302810 2.298256 2.233564 2.603220 2.227958 2.221507 1.921417 2.577374 2.574821 1.806997 2.029307 2.094546 1.514896 2.023911 1.854202 1.526850 2.180151 1.983834 3.101563 3.063671 3.109829 3.089970 3.089718 3.070259 2.861807 3.009003 2.971743 2.892511 3.062670 2.673364 2.862935 2.559839 2.579139 2.597292 2.635770 2.555551 2.551889 2.619583 2.620418 2.558262 2.573266 2.595573 2.617276 2.775481 2.647287 2.808259 2.739426 2.807770 2.807611 2.909071 57.419082 57.417934 57.415613 57.410889 57.409342 57.400411 57.385627 57.378950 57.375777 57.374527 57.374356 4.292175078691D+02 PT830.100S 2017-07-12T16:52:59.000+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 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 0.016284 -0.509215 -0.519330 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0.38495 0.38537 0.39307 0.40859 0.41786 0.43032 0.44868 0.45820 0.46803 0.48176 0.49021 0.49646 0.50962 0.52421 0.53610 0.55202 0.56139 0.60991 0.62626 0.67137 0.76898 0.79733 0.85120 0.89319 0.92410 0.94473 0.95793 0.97255 0.98824 0.99302 1.00442 1.01081 1.03109 1.03924 1.06089 1.08232 1.08602 1.09131 1.11627 1.12890 1.13895 1.14960 1.16711 1.17699 1.18332 1.19562 1.20752 1.24153 1.27063 1.29797 1.35225 1.43856 1.48760 1.57859 22.47320 22.53783 22.58517 22.61336 22.62229 22.64192 22.66712 22.68453 22.69488 22.70240 22.70855 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.88720 -9.88391 -9.88105 -9.88105 -9.88093 -9.88090 -9.88042 -9.88029 -9.87872 -9.87852 -9.87596 -0.74874 -0.71796 -0.68736 -0.64808 -0.62590 -0.60485 -0.55641 -0.51506 -0.50689 -0.49184 -0.48574 -0.42186 -0.41489 -0.40261 -0.38915 -0.37239 -0.36017 -0.35520 -0.34941 -0.33815 -0.32511 -0.30453 -0.29800 -0.29033 -0.28451 -0.28344 -0.27682 -0.27491 -0.26746 -0.26304 -0.26252 -0.25870 -0.24905 0.08542 0.08718 0.09536 0.09930 0.10651 0.11123 0.11558 0.12719 0.13310 0.13910 0.14836 0.15351 0.15843 0.16372 0.16878 0.17080 0.17940 0.17971 0.18379 0.18625 0.19435 0.20053 0.21310 0.21594 0.22722 0.23017 0.23618 0.24165 0.24830 0.25939 0.26298 0.27446 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.17437 0.81410 0.72552 0.55337 0.86289 0.84570 0.89425 0.00268 -0.02068 0.13708 1.17433 0.81422 0.72455 0.63632 0.86091 0.88611 0.90132 0.11667 0.16192 0.21081 1.17433 0.81419 0.72395 0.64010 0.84685 0.89020 0.91062 0.07938 0.17275 0.23850 1.17433 0.81424 0.72397 0.62334 0.85463 0.87161 0.91651 0.09886 0.13427 0.21966 1.17433 0.81425 0.72455 0.61629 0.88670 0.83920 0.91725 0.14665 0.08221 0.22655 1.17431 0.81417 0.72373 0.63586 0.86252 0.88819 0.90150 0.06015 0.17692 0.20362 1.17430 0.81420 0.72298 0.62202 0.85982 0.88897 0.90443 0.04674 0.16339 0.18977 1.17431 0.81421 0.72355 0.61996 0.86049 0.88579 0.90502 0.04511 0.15453 0.18780 1.17432 0.81423 0.72481 0.61198 0.85920 0.88561 0.90438 0.04077 0.15447 0.18557 1.17431 0.81428 0.72454 0.60662 0.85363 0.88785 0.90710 0.05179 0.15108 0.18526 1.17427 0.81436 0.72498 0.68404 0.88737 0.89892 0.91204 0.17529 0.19954 0.22605 0.51674 0.27833 0.51402 0.29513 0.51669 0.25795 0.51598 0.26222 0.51429 0.29159 0.51597 0.27974 0.51640 0.27109 0.51653 0.26784 0.51599 0.28128 0.51311 0.29549 0.51398 0.28703 0.51535 0.27921 0.51368 0.29608 0.51360 0.29774 0.51360 0.29845 0.51359 0.29874 0.51349 0.29899 0.51416 0.29116 0.51421 0.29088 0.51145 0.27377 0.51097 0.27940 0.51095 0.27943 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 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 0.010710 -0.487154 -0.490855 -0.431426 -0.427973 -0.440972 -0.386615 -0.370769 -0.355333 -0.356472 -0.696862 0.204932 0.190853 0.225361 0.221795 0.194127 0.204291 0.212501 0.215633 0.202731 0.191401 0.198994 0.205441 0.190239 0.188660 0.187949 0.187670 0.187517 0.194682 0.194914 0.214785 0.209627 0.209620 0.00000 7.47900765e-03 -1.19649873e-02 -2.29746779e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0190 -0.0304 -0.0584 0.0685 -73.9486 -72.6846 -70.7482 0.3392 -0.0997 0.4574 -1.4881 -0.2242 1.7123 0.3392 -0.0997 0.4574 21.0464 -3.0065 -0.6255 4.4766 -3.8471 1.7056 7.8298 -0.9529 -1.4343 -1.1970 -5264.3722 -399.9669 -165.2489 24.4073 -7.7150 -3.3154 6.0842 -3.0869 -1.3724 -940.6962 -871.5963 -94.8591 5.7584 -5.9159 -0.1935 0 -431.7521257 4.221E-9 2.337E-5 -1.1063898,-0.1666512,1.273041,0.2521837,-0.0740969,0.3400443 C01 [X(C11H22)] 0.007479 -0.011965 -0.0229747 @ -0.000010017 -0.000069255 -0.000049460 -0.000023688 -0.000006748 0.000051660 -0.000047382 0.000051533 0.000040393 -0.000007725 0.000039808 -0.000008059 0.000024600 -0.000011733 0.000007271 0.000021850 -0.000048888 0.000052848 -0.000007541 0.000077212 -0.000054707 -0.000008520 -0.000074831 0.000048735 0.000017989 0.000028603 -0.000021395 -0.000000900 -0.000012633 0.000010210 0.000024554 0.000024065 -0.000014460 0.000009523 0.000007382 0.000012707 0.000004373 -0.000004647 -0.000024068 0.000001850 0.000006840 -0.000009743 0.000000052 -0.000013342 -0.000000927 -0.000005572 -0.000006491 -0.000011523 0.000024226 0.000016131 -0.000008806 0.000030467 -0.000005437 -0.000015870 0.000019249 0.000009727 -0.000017720 0.000022480 0.000002970 -0.000012850 -0.000013370 0.000011841 -0.000006140 -0.000014383 0.000004849 0.000001586 -0.000001074 -0.000011786 0.000017106 -0.000005803 -0.000026759 0.000001046 0.000000289 0.000018264 -0.000006091 -0.000007212 0.000004586 -0.000001259 -0.000002761 -0.000005333 -0.000007686 -0.000003054 0.000004614 0.000008956 -0.000006122 -0.000002321 -0.000002303 -0.000009718 0.000007435 0.000012412 -0.000006135 -0.000012281 0.000013233 -0.000012608 -0.000005070 -0.000000372 -0.000007918 0.000001697 -0.000004725 132.1177 AuxInfo=1/0/N:11,10,9,8,7,4,5,6,2,3,1/E:(6,7)(9,10)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000138257 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:11,10,9,8,7,4,5,6,2,3,1/E:(6,7)(9,10)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28400.inp" -scrdir="/scratch/" chk=000138257-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138257 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 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 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 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 (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| 0.000072 0.000024 0.019456 0.004870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.366557e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 609.7984578559 154 352 154 44 44 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 33 33 33 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 0 132.1177 AuxInfo=1/0/N:11,10,9,8,7,4,5,6,2,3,1/E:(6,7)(9,10)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553432 0.000000 1.552120 2.416251 0.000000 2.468601 1.557696 2.490636 0.000000 2.466234 2.495764 1.555878 1.569643 0.000000 1.543560 2.610733 2.595354 3.877343 3.870507 0.000000 2.594483 3.210375 3.985042 4.673735 5.044147 1.545981 0.000000 3.970603 4.635869 5.174415 6.126754 6.399647 2.580004 1.545188 0.000000 5.177803 5.629072 6.527803 7.146137 7.624355 3.965010 2.583538 1.545258 0.000000 6.520473 7.036428 7.757348 8.567486 8.961253 5.163115 3.966893 2.583142 1.545755 0.000000 7.754693 8.140229 9.087655 9.667722 10.199099 6.505817 5.160419 3.961767 2.576905 1.544075 0.000000 1.112478 2.177194 2.176836 2.817014 2.809195 2.172392 2.808904 4.241691 5.279153 6.683654 7.817636 0.000000 2.178316 1.109508 2.799105 2.205096 3.032200 2.737886 3.377888 4.581004 5.620646 6.912319 8.059361 3.077919 0.000000 2.232282 1.104878 3.407570 2.226300 3.420378 3.034352 3.084736 4.537419 5.254381 6.732294 7.674352 2.479630 1.783092 0.000000 2.226735 3.407866 1.105585 3.424483 2.229358 2.999632 4.398865 5.464025 6.848276 8.006293 9.365989 2.478235 3.862134 4.300495 0.000000 2.178776 2.794062 1.109156 3.013227 2.202167 2.728039 4.214307 5.199785 6.635875 7.743329 9.139998 3.079597 2.727500 3.860329 1.783328 0.000000 3.382926 2.215998 3.263140 1.105044 2.232866 4.641665 5.419877 6.804029 7.800350 9.185741 10.269058 3.878178 2.404458 2.797353 4.253883 3.491867 0.000000 3.025540 2.201866 3.243755 1.105844 2.211621 4.489526 5.067044 6.591053 7.463048 8.951068 9.944543 2.975215 3.064461 2.412378 3.998634 3.968080 1.774834 0.000000 3.007655 3.233606 2.199814 2.211329 1.105890 4.465358 5.554832 6.950247 8.120806 9.491300 10.689143 2.946163 3.974292 3.973352 2.421018 3.066806 2.964665 2.336718 0.000000 3.388659 3.281418 2.216541 2.233246 1.104919 4.644544 5.915614 7.189437 8.474683 9.754852 11.037594 3.873385 3.532525 4.262610 2.794494 2.409398 2.399055 2.953675 1.775559 0.000000 2.172774 2.833692 2.833163 4.093011 4.096795 1.111308 2.181676 2.820561 4.259519 5.289810 6.691863 3.087068 2.511001 3.398429 3.385794 2.516516 4.636906 4.899439 4.891727 4.656453 0.000000 2.178245 3.548244 2.807250 4.612206 4.266258 1.110592 2.174754 2.787211 4.234749 5.259704 6.666609 2.533634 3.744976 4.029849 2.789309 2.959297 5.446017 5.189420 4.711519 5.007818 1.777468 0.000000 2.843701 2.874884 4.300661 4.408921 5.106368 2.183527 1.109157 2.177080 2.808052 4.248042 5.271334 3.155035 2.924855 2.492504 4.934012 4.488878 5.009520 4.774125 5.702206 5.945713 2.529697 3.093476 0.000000 2.816318 3.543908 4.257611 4.851987 5.206119 2.180628 1.110572 2.180472 2.814549 4.259548 5.282913 2.572900 4.008703 3.259435 4.523439 4.734770 5.726694 5.021698 5.507031 6.191092 3.097177 2.540168 1.775929 0.000000 4.259455 4.777189 5.300338 6.278009 6.546620 2.806148 2.179226 1.110495 2.180028 2.807511 4.247942 4.779075 4.462181 4.803181 5.683661 5.093676 6.815390 6.890210 7.238341 7.204882 2.589616 3.102213 2.532979 3.095550 0.000000 4.246064 5.211325 5.271371 6.601542 6.630515 2.808100 2.180534 1.110561 2.180212 2.815508 4.253621 4.420967 5.240747 5.245228 5.337342 5.317507 7.363339 7.068541 7.091478 7.414716 3.150232 2.555761 3.093598 2.535765 1.775620 0.000000 5.300055 5.834375 6.704865 7.273007 7.740771 4.258631 2.818062 2.181015 1.110375 2.179814 2.803275 5.165272 6.028920 5.367870 6.935376 6.984586 8.025676 7.441756 8.096551 8.677402 4.798518 4.437761 3.139028 2.592739 3.096378 2.533684 0.000000 5.302462 5.439608 6.720985 6.969979 7.660332 4.251974 2.809230 2.180770 1.110460 2.179615 2.802820 5.465399 5.357031 4.924134 7.199656 6.810704 7.515595 7.260492 8.216244 8.490879 4.447219 4.770420 2.576628 3.132802 2.539680 3.096395 1.775695 0.000000 6.692680 7.428778 7.822961 8.914266 9.128638 5.280610 4.254932 2.809499 2.178323 1.109399 2.182010 6.800880 7.365631 7.229296 7.921374 7.822443 9.607953 9.310116 9.597044 9.922669 5.471093 5.140830 4.782779 4.453792 3.126226 2.585283 2.533827 3.093597 0.000000 6.693754 7.122332 7.835920 8.668143 9.059718 5.274427 4.248337 2.808604 2.177972 1.109336 2.182104 7.030584 6.826176 6.905679 8.152763 7.666842 9.185630 9.165167 9.697315 9.759221 5.165130 5.429607 4.433541 4.787455 2.575664 3.137782 3.093436 2.533314 1.774441 0.000000 8.683082 9.114635 9.954649 10.652353 11.128263 7.360490 6.100732 4.782140 3.540713 2.205269 1.105686 8.785581 8.976610 8.700094 10.195184 9.942045 11.238838 10.974299 11.639639 11.934442 7.471313 7.443034 6.260698 6.273365 4.936083 4.943454 3.819588 3.820116 2.530079 2.531800 0.000000 7.875541 8.323244 9.252762 9.802064 10.325362 6.724999 5.320162 4.283637 2.842526 2.197866 1.106551 7.780943 8.387025 7.793267 9.465746 9.431412 10.480866 9.969808 10.710184 11.232138 7.080901 6.831070 5.494196 5.208474 4.811877 4.474441 2.615755 3.163310 2.548819 3.108304 1.787387 0.000000 7.878781 8.051847 9.265820 9.580091 10.266478 6.722009 5.317146 4.284579 2.844360 2.198006 1.106584 7.986274 7.916853 7.495148 9.663266 9.303686 10.095367 9.836726 10.803174 11.089335 6.847340 7.053828 5.193797 5.500850 4.472624 4.817849 3.166527 2.617252 3.108325 2.547547 1.787483 1.785569 0.000000 C11H22 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 0 132.1177 AuxInfo=1/0/N:11,10,9,8,7,4,5,6,2,3,1/E:(6,7)(9,10)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.9853014 0.2810830 0.2696161 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= 6105 NPrTT= 29700 LenC2= 5507 LenP2D= 18246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.26D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -431.420260388650 -431.522084023701 -0.101823635050 -431.750772841615 -0.228688817914 -431.750912484990 -0.000139643374 -431.752103846648 -0.001191361659 -431.752112228335 -0.000008381687 -431.752124468100 -0.000012239765 -431.752124531581 -0.000000063481 -431.752124623962 -0.000000092381 -431.752124635443 -0.000000011481 -431.752124635641 -0.000000000197 -431.752124635674 -0.000000000033 -431.752124635665 0.000000000009 -431.752124636 13 4.292175084920e+02 -2.219611765365e+03 7.488436743810e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182124. IVT= 92184 IEndB= 92184 NGot= 2818572288 MDV= 2747252025 LenX= 2747252025 LenY= 2747227868 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= 11935 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73099475. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.84D-15 1.00D-09 XBig12= 9.68D+01 2.08D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.84D-15 1.00D-09 XBig12= 2.80D+00 3.13D-01. 99 vectors produced by pass 2 Test12= 4.84D-15 1.00D-09 XBig12= 7.27D-03 8.68D-03. 99 vectors produced by pass 3 Test12= 4.84D-15 1.00D-09 XBig12= 8.99D-07 9.07D-05. 33 vectors produced by pass 4 Test12= 4.84D-15 1.00D-09 XBig12= 3.32D-11 4.84D-07. 3 vectors produced by pass 5 Test12= 4.84D-15 1.00D-09 XBig12= 1.07D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 432 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.505 0.286 106.883 -0.247 0.323 97.596 177.864 -0.508 173.275 -0.018 -0.498 172.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT837.200S 2017-07-12T16:55:03.000+02:00 -9.88720 -9.88391 -9.88105 -9.88105 -9.88093 -9.88090 -9.88042 -9.88029 -9.87872 -9.87852 -9.87596 -0.74874 -0.71796 -0.68736 -0.64808 -0.62590 -0.60484 -0.55641 -0.51506 -0.50689 -0.49184 -0.48574 -0.42186 -0.41489 -0.40261 -0.38915 -0.37239 -0.36017 -0.35520 -0.34941 -0.33815 -0.32511 -0.30453 -0.29800 -0.29033 -0.28451 -0.28344 -0.27682 -0.27491 -0.26746 -0.26304 -0.26252 -0.25870 -0.24905 0.08542 0.08718 0.09536 0.09930 0.10651 0.11123 0.11559 0.12719 0.13310 0.13910 0.14836 0.15351 0.15843 0.16372 0.16878 0.17080 0.17940 0.17971 0.18379 0.18625 0.19435 0.20053 0.21310 0.21594 0.22722 0.23017 0.23618 0.24165 0.24830 0.25939 0.26298 0.27446 0.27668 0.27975 0.28284 0.29242 0.30839 0.31076 0.31395 0.32209 0.32860 0.33570 0.34572 0.35275 0.36885 0.38495 0.38537 0.39307 0.40859 0.41786 0.43032 0.44868 0.45820 0.46803 0.48176 0.49021 0.49646 0.50962 0.52421 0.53610 0.55202 0.56139 0.60991 0.62626 0.67137 0.76898 0.79733 0.85120 0.89319 0.92410 0.94473 0.95793 0.97255 0.98824 0.99302 1.00442 1.01081 1.03109 1.03924 1.06089 1.08232 1.08602 1.09131 1.11627 1.12890 1.13895 1.14960 1.16711 1.17699 1.18332 1.19562 1.20752 1.24153 1.27063 1.29797 1.35225 1.43856 1.48760 1.57859 22.47320 22.53783 22.58517 22.61336 22.62229 22.64192 22.66712 22.68453 22.69488 22.70240 22.70855 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 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 0.010720 -0.487154 -0.490866 -0.431422 -0.427973 -0.440975 -0.386614 -0.370768 -0.355331 -0.356473 -0.696861 0.204930 0.190853 0.225360 0.221797 0.194129 0.204290 0.212499 0.215633 0.202731 0.191402 0.198994 0.205441 0.190239 0.188659 0.187949 0.187669 0.187516 0.194682 0.194915 0.214784 0.209627 0.209619 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.215650 -0.070942 -0.074941 -0.014632 -0.009609 -0.050579 0.009066 0.005840 0.019854 0.033123 -0.062830 0.00000 -7.41781175e-03 -1.18647399e-02 2.30551512e-02 1.46505116e+02 2.86244393e-01 1.06882880e+02 -2.47238200e-01 3.22681098e-01 9.75961868e+01 -43.6643 -17.8844 -5.3103 -0.0006 -0.0006 0.0005 15.6952 36.6618 46.7779 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -43.3708 36.3761 46.4760 55.5644 90.0361 114.6288 138.1168 145.9255 195.1567 225.3824 232.9804 297.3282 398.9841 431.7079 458.0876 576.0187 617.0793 721.0385 733.1521 754.9999 781.6837 805.7814 849.2003 874.0576 888.1898 893.1095 939.2221 949.9108 966.1137 986.0648 1004.7054 1020.9519 1046.9677 1056.7721 1067.8747 1080.0729 1097.8154 1109.0936 1130.6666 1174.5432 1180.7508 1191.6741 1210.4363 1220.3751 1233.8280 1248.4328 1264.3174 1272.8749 1280.4475 1286.0877 1291.5489 1294.8414 1297.5385 1299.3864 1311.6828 1331.8049 1345.8937 1354.7548 1356.3311 1389.0178 1457.7748 1461.1630 1462.7380 1465.0468 1470.6779 1471.3590 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