Gaussian 09 GINC-KIMIK2025 CBGUSER 000143247 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:9,10,11,7,8,5,4,6,3,2,1/E:(1,2,3)(4,5)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17875.inp" -scrdir="/scratch/" chk=000143247.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143247 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 16 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 15.9949146 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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 33 4 6 7 8 5 9 10 11 5 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4217 0.9723 1.5578 1.5438 1.5447 1.5393 1.555 1.542 1.5377 1.5376 1.5383 1.0968 1.0962 1.0961 1.0968 1.0965 1.0944 1.096 1.0961 1.0956 1.0956 1.0948 1.0962 1.0958 1.096 1.0959 1.0946 1.0963 1.0957 1.0962 1.0949 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 6 6 7 5 5 5 9 9 10 2 2 2 5 5 12 3 3 3 4 4 14 1 1 1 2 2 16 2 2 2 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 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 33 6 7 8 7 8 8 9 10 11 10 11 11 5 12 13 12 13 13 4 14 15 14 15 15 2 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 107.075 112.3735 107.5179 110.9411 109.0128 108.7504 108.1383 108.0494 111.2862 111.3409 108.4097 108.4073 109.2526 115.4133 108.2292 108.461 109.0949 108.9767 106.2825 115.5982 107.8749 108.3893 109.3681 108.7753 106.4535 110.9709 107.5631 108.7027 110.2686 111.8864 107.2812 111.165 111.0425 111.6944 107.5628 107.6816 107.4987 111.1935 111.6647 111.0836 107.9158 107.6082 107.176 111.191 111.3048 111.1616 107.6089 107.7754 107.6201 111.8278 111.0355 111.1391 107.0687 107.9389 107.6273 111.0449 111.807 111.1253 107.0325 107.631 107.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 2 2 2 12 12 12 13 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 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 5 5 5 5 5 5 5 5 5 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 5 5 5 5 5 5 5 5 5 2 16 17 5 12 13 5 12 13 5 12 13 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 14 15 4 14 15 4 14 15 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 14 15 3 14 15 3 14 15 179.5305 58.8369 -57.0188 57.7041 -179.7621 -64.8548 177.6617 -59.8045 55.1028 -64.2825 58.2513 173.1586 59.2634 178.3436 -62.3409 -59.8229 59.2573 178.5728 -177.5138 -58.4336 60.8819 -178.9128 61.3746 -58.611 -56.8433 -176.5559 63.4586 61.2333 -58.4792 -178.4648 -53.426 67.1736 -173.2422 -177.5033 -56.9037 62.6805 64.2524 -175.148 -55.5638 -177.5273 59.7285 -55.1588 63.5627 -59.1815 -174.0688 -58.588 178.6678 63.7805 60.2634 -179.7729 -59.8149 -179.0146 -59.0509 60.9072 -60.5232 59.4405 179.3986 -66.7354 173.74 53.968 174.5704 55.0458 -64.7261 56.6161 -62.9085 177.3196 -173.2076 67.3212 -53.4339 -54.4824 -173.9536 65.2913 63.4734 -55.9978 -176.7529 -178.1457 -56.196 59.6914 59.783 -178.2673 -62.38 -55.8619 66.0878 -178.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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= 5849 LenP2D= 19888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.20D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00150 0.00211 0.00233 0.00261 0.00277 0.00295 0.00400 0.00415 0.00455 0.03320 0.03476 0.04524 0.04681 0.04729 0.04871 0.05029 0.05044 0.05240 0.05307 0.05326 0.05386 0.05421 0.05424 0.05439 0.05450 0.05487 0.05498 0.05505 0.05525 0.05693 0.06962 0.08729 0.08996 0.12123 0.12522 0.12679 0.13744 0.14409 0.14691 0.14879 0.15133 0.15286 0.15780 0.15928 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16010 0.16029 0.16047 0.16080 0.16351 0.16542 0.18539 0.22579 0.22776 0.26898 0.27096 0.27752 0.28256 0.28476 0.28725 0.28947 0.29155 0.31362 0.32784 0.33480 0.33970 0.34086 0.34099 0.34108 0.34118 0.34131 0.34134 0.34141 0.34153 0.34159 0.34165 0.34171 0.34204 0.34215 0.34259 0.34298 0.34316 0.34673 0.36180 0.40086 0.52261 0.61793 RFO step: Lambda=-2.31265111D-07. 1 2 3 0.00251350 0.00000241 0.00000000 0.00000159 0.00000040 0.00000040 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 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 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 2.78560 1.86909 2.95361 2.92265 2.93230 2.93221 2.95683 2.93561 2.93299 2.93342 2.92007 2.09543 2.08861 2.09588 2.09730 2.10223 2.09959 2.09246 2.09062 2.08583 2.08999 2.08976 2.09210 2.09215 2.09141 2.09183 2.08791 2.09152 2.09112 2.09137 2.08855 2.09219 1.91016 1.93612 1.89200 1.94389 1.90380 1.88062 1.90700 1.88284 1.93477 1.93663 1.89909 1.89720 1.91236 2.02447 1.87011 1.87345 1.91435 1.90366 1.87178 2.02160 1.87575 1.87795 1.90009 1.91719 1.86484 1.89326 1.93045 1.92656 1.90177 1.91921 1.89255 1.93895 1.93070 1.92762 1.88232 1.88760 1.89515 1.92451 1.95898 1.93729 1.88082 1.87893 1.88040 1.93857 1.93760 1.93741 1.88223 1.88319 1.88250 1.94943 1.92900 1.93679 1.87943 1.88120 1.88555 1.92922 1.95034 1.93736 1.87719 1.88242 1.88471 3.08161 0.99681 -1.09773 0.99261 3.13699 -1.14043 3.08252 -1.05629 0.94947 -1.10210 1.04228 3.04805 0.95987 3.06258 -1.14852 -1.12297 0.97974 3.05182 3.09187 -1.08860 0.98349 3.08594 0.99598 -1.10267 -1.08721 3.10601 1.00736 0.96454 -1.12542 3.05911 -0.99583 1.10129 -3.07645 -3.12303 -1.02591 1.07954 1.09388 -3.09219 -0.98674 3.11795 0.98972 -1.01298 1.04031 -1.08792 -3.09062 -1.08882 3.06614 1.06344 1.04394 3.13812 -1.05132 -3.13903 -1.04485 1.04889 -1.05743 1.03675 3.13050 -1.13984 3.05127 0.95977 3.07553 0.98344 -1.10805 1.00341 -1.08867 3.10302 -3.06423 1.12896 -0.97614 -0.99647 -3.08648 1.09161 1.07681 -1.01319 -3.11829 3.10495 -1.06301 0.97339 0.98396 3.09919 -1.14760 -1.06125 1.05397 3.09037 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00005 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 0.00004 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00018 -0.00005 -0.00006 -0.00006 -0.00006 0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00006 -0.00002 -0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00003 0.00003 0.00004 0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00047 -0.00006 -0.00023 -0.00027 0.00019 -0.00019 0.00014 -0.00007 0.00002 -0.00002 -0.00003 -0.00011 -0.00002 -0.00004 -0.00004 -0.00010 -0.00010 -0.00003 0.00001 -0.00002 -0.00008 0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00004 -0.00004 -0.00005 -0.00004 -0.00008 -0.00005 -0.00015 0.00000 0.00006 -0.00029 -0.00005 -0.00003 0.00033 -0.00015 0.00004 0.00024 -0.00027 -0.00005 0.00016 -0.00014 -0.00005 0.00005 -0.00031 0.00048 -0.00003 0.00006 -0.00016 0.00017 0.00048 -0.00036 -0.00021 -0.00006 0.00013 -0.00027 -0.00005 0.00007 0.00017 0.00001 0.00020 0.00012 -0.00017 0.00000 -0.00017 0.00009 -0.00014 0.00005 0.00002 -0.00001 0.00000 0.00011 0.00004 0.00015 -0.00005 -0.00016 -0.00010 0.00022 0.00004 0.00002 -0.00016 -0.00009 -0.00004 0.00003 -0.00012 0.00009 -0.00001 -0.00001 0.00003 0.00054 0.00055 0.00042 0.00445 0.00391 0.00388 0.00442 0.00387 0.00384 0.00468 0.00413 0.00410 0.00013 0.00023 0.00045 0.00010 0.00020 0.00042 -0.00024 -0.00015 0.00008 0.00060 0.00067 0.00067 0.00059 0.00067 0.00067 0.00072 0.00079 0.00079 -0.00048 -0.00049 -0.00055 -0.00027 -0.00029 -0.00035 -0.00038 -0.00039 -0.00046 0.00320 0.00266 0.00291 0.00360 0.00305 0.00330 0.00320 0.00266 0.00290 0.00036 0.00039 0.00039 0.00018 0.00021 0.00020 0.00018 0.00021 0.00021 -0.00008 -0.00005 -0.00003 0.00024 0.00027 0.00028 0.00036 0.00039 0.00041 0.00124 0.00131 0.00129 0.00117 0.00125 0.00123 0.00091 0.00099 0.00097 0.00539 0.00559 0.00540 0.00581 0.00601 0.00582 0.00574 0.00594 0.00576 -0.00027 0.00007 0.00031 0.00017 -0.00020 0.00020 -0.00020 0.00010 -0.00004 -0.00002 0.00007 0.00012 0.00001 -0.00001 0.00003 0.00007 0.00008 0.00004 0.00000 0.00002 0.00006 -0.00003 0.00005 0.00003 0.00002 -0.00001 0.00003 0.00004 0.00006 0.00005 0.00009 0.00005 0.00005 0.00023 -0.00010 0.00022 0.00005 0.00004 -0.00045 0.00010 -0.00005 -0.00020 0.00031 0.00003 -0.00017 0.00019 0.00002 0.00002 0.00039 -0.00066 0.00002 -0.00002 0.00015 -0.00020 -0.00065 0.00041 0.00035 0.00004 -0.00025 0.00022 0.00008 0.00006 -0.00015 0.00005 -0.00020 -0.00016 0.00014 0.00007 0.00011 -0.00008 0.00014 0.00001 0.00004 -0.00002 -0.00009 -0.00006 -0.00004 -0.00009 0.00002 0.00010 0.00007 -0.00028 -0.00004 0.00004 0.00012 0.00012 0.00006 -0.00002 0.00014 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-0.00022 -0.00036 0.00018 0.00018 0.00018 0.00017 0.00017 0.00017 0.00017 0.00017 0.00017 -0.00046 -0.00037 -0.00044 -0.00042 -0.00034 -0.00040 -0.00042 -0.00033 -0.00040 0.00026 0.00030 0.00025 0.00022 0.00026 0.00021 0.00025 0.00029 0.00024 -0.00132 -0.00143 -0.00134 -0.00138 -0.00150 -0.00140 -0.00132 -0.00143 -0.00134 2.78579 1.86910 2.95368 2.92255 2.93229 2.93222 2.95677 2.93564 2.93297 2.93339 2.92011 2.09544 2.08860 2.09584 2.09729 2.10220 2.09956 2.09247 2.09063 2.08583 2.08997 2.08974 2.09213 2.09216 2.09141 2.09183 2.08790 2.09152 2.09112 2.09138 2.08855 2.09218 1.91006 1.93635 1.89195 1.94382 1.90379 1.88064 1.90688 1.88279 1.93477 1.93666 1.89912 1.89719 1.91235 2.02453 1.87008 1.87353 1.91443 1.90348 1.87177 2.02164 1.87574 1.87792 1.89992 1.91723 1.86497 1.89324 1.93033 1.92651 1.90180 1.91934 1.89257 1.93901 1.93069 1.92758 1.88229 1.88767 1.89510 1.92452 1.95898 1.93735 1.88087 1.87891 1.88030 1.93862 1.93760 1.93746 1.88220 1.88313 1.88247 1.94936 1.92900 1.93684 1.87940 1.88122 1.88557 1.92923 1.95036 1.93738 1.87714 1.88239 1.88473 3.08158 0.99681 -1.09765 0.99047 3.13497 -1.14244 3.08047 -1.05821 0.94756 -1.10437 1.04013 3.04591 0.95926 3.06183 -1.14914 -1.12366 0.97891 3.05113 3.09133 -1.08929 0.98293 3.08443 0.99446 -1.10409 -1.08848 3.10474 1.00618 0.96322 -1.12675 3.05788 -0.99701 1.10017 -3.07764 -3.12446 -1.02728 1.07809 1.09251 -3.09350 -0.98812 3.11755 0.98952 -1.01332 1.03990 -1.08813 -3.09097 -1.08924 3.06592 1.06307 1.04411 3.13829 -1.05114 -3.13886 -1.04468 1.04906 -1.05726 1.03692 3.13067 -1.14030 3.05089 0.95934 3.07510 0.98311 -1.10845 1.00299 -1.08900 3.10263 -3.06396 1.12926 -0.97589 -0.99625 -3.08622 1.09182 1.07706 -1.01291 -3.11806 3.10363 -1.06445 0.97205 0.98258 3.09769 -1.14900 -1.06257 1.05254 3.08904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000024 0.009538 0.002514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.299396e-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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 33 4 6 7 8 5 9 10 11 5 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4741 0.9891 1.563 1.5466 1.5517 1.5517 1.5647 1.5535 1.5521 1.5523 1.5452 1.1089 1.1052 1.1091 1.1098 1.1125 1.1111 1.1073 1.1063 1.1038 1.106 1.1059 1.1071 1.1071 1.1067 1.1069 1.1049 1.1068 1.1066 1.1067 1.1052 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 4 6 6 7 5 5 5 9 9 10 2 2 2 5 5 12 3 3 3 4 4 14 1 1 1 2 2 16 2 2 2 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 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 33 6 7 8 7 8 8 9 10 11 10 11 11 5 12 13 12 13 13 4 14 15 14 15 15 2 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 109.4439 110.9315 108.4037 111.3765 109.0795 107.7518 109.2632 107.8785 110.8543 110.9605 108.8097 108.7015 109.57 115.9938 107.1496 107.341 109.6841 109.0717 107.2449 115.829 107.4727 107.5989 108.8669 109.8467 106.8473 108.4759 110.6067 110.3835 108.9632 109.9624 108.435 111.0936 110.621 110.4443 107.8487 108.1518 108.5844 110.2665 112.2414 110.9983 107.7629 107.6549 107.7388 111.072 111.0161 111.0053 107.8439 107.8987 107.8593 111.6939 110.5234 110.9697 107.6836 107.7846 108.0342 110.5361 111.7462 111.0027 107.5551 107.8545 107.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 33 33 33 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 2 2 2 12 12 12 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 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 5 5 5 5 5 5 5 5 5 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 5 5 5 5 5 5 5 5 2 16 17 5 12 13 5 12 13 5 12 13 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 14 15 4 14 15 4 14 15 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 14 15 3 14 15 3 14 176.5635 57.1128 -62.8956 56.8724 179.7363 -65.3419 176.6151 -60.5209 54.4009 -63.1455 59.7184 174.6402 54.9965 175.4728 -65.8053 -64.3416 56.1347 174.8566 177.1514 -62.3723 56.3496 176.8116 57.0655 -63.1784 -62.2926 177.9613 57.7174 55.2642 -64.4819 175.2742 -57.0567 63.099 -176.2674 -178.9362 -58.7805 61.8531 62.6746 -177.1697 -56.5361 178.6453 56.707 -58.0395 59.6052 -62.3331 -177.0796 -62.3847 175.677 60.9304 59.8132 179.8009 -60.2364 -179.8532 -59.8655 60.0972 -60.586 59.4017 179.3643 -65.3078 174.8247 54.9909 176.2147 56.3472 -63.4866 57.4913 -62.3762 177.79 -175.5673 64.6844 -55.9289 -57.0937 -176.8421 62.5446 61.6966 -58.0517 -178.665 177.9003 -60.9062 55.7709 56.377 177.5705 -65.7524 -60.8052 60.3883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:9,10,11,7,8,5,4,6,3,2,1/E:(1,2,3)(4,5)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.444491 0.000000 4.750836 4.022173 0.000000 2.980222 1.557780 2.617573 0.000000 3.603721 2.617236 1.555036 1.538329 0.000000 1.421680 1.543810 4.556032 2.576985 3.117743 0.000000 2.911745 1.544653 5.115852 2.502239 3.922799 2.514565 0.000000 3.773899 1.539260 4.590768 2.551471 3.150565 2.506070 2.497126 0.000000 5.705141 5.120581 1.541960 3.926113 2.506318 5.412127 6.401388 5.443468 0.000000 4.615495 4.569290 1.537746 3.150327 2.553228 4.884588 5.420479 5.523470 2.497991 0.000000 5.787146 4.562460 1.537612 3.103052 2.553952 5.490260 5.409979 4.921921 2.497845 2.507628 0.000000 3.967634 2.167623 2.859657 1.096796 2.161786 3.505762 2.703438 2.753788 4.234827 3.534989 2.755538 0.000000 2.686680 2.170220 2.827971 1.096214 2.159833 2.840862 2.667328 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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 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 O 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 1.13228 0.85955 0.94054 0.90556 1.33721 0.97594 1.15477 0.51485 0.19734 0.42712 1.17437 0.81399 0.72673 0.47718 0.86527 0.85069 0.85539 0.00620 -0.06131 -0.06070 1.17438 0.81404 0.72678 0.46548 0.85653 0.85596 0.85437 0.00860 -0.05149 -0.05377 1.17427 0.81411 0.72094 0.65887 0.85248 0.93075 0.88809 0.04053 0.20480 0.15423 1.17428 0.81410 0.72203 0.65188 0.86309 0.92079 0.88368 0.04798 0.22984 0.15377 1.17437 0.81414 0.74475 0.62461 0.95329 0.79034 0.86461 0.23933 0.06881 0.15044 1.17424 0.81422 0.72553 0.70073 0.89661 0.92931 0.89084 0.19670 0.23943 0.18162 1.17423 0.81425 0.72395 0.71009 0.92242 0.88928 0.90973 0.22968 0.18596 0.21238 1.17426 0.81420 0.72664 0.69490 0.90137 0.92007 0.89135 0.20595 0.23724 0.17690 1.17424 0.81425 0.72604 0.69747 0.92077 0.88897 0.90887 0.22346 0.17490 0.21274 1.17424 0.81425 0.72603 0.69899 0.91754 0.88951 0.91143 0.22851 0.17201 0.22031 0.52026 0.27186 0.51808 0.24563 0.52148 0.26655 0.52115 0.27365 0.52421 0.28462 0.52572 0.27400 0.51609 0.28056 0.51536 0.27657 0.51281 0.23979 0.51439 0.26409 0.51671 0.26494 0.51495 0.27330 0.51590 0.27295 0.51560 0.27203 0.51582 0.27321 0.51661 0.26393 0.51516 0.27826 0.51537 0.26992 0.51511 0.27511 0.51697 0.26132 0.51582 0.27268 0.50013 0.15377 0.6119 -0.1812 1.6136 1.7352 -70.7350 -69.7726 -72.1835 -2.0146 4.4739 -4.0933 0.1620 1.1244 -1.2865 -2.0146 4.4739 -4.0933 17.8834 -22.1328 -1.1577 14.4227 -10.9396 8.8599 5.7138 -4.4797 10.2315 -9.7660 -2242.2270 -562.7226 -452.5372 -36.6692 50.4352 -64.2180 -27.9409 1.3969 1.5259 -466.3063 -469.3223 -174.8331 -16.6944 14.0497 -12.5785 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 0 136.1064 AuxInfo=1/0/N:9,10,11,7,8,5,4,6,3,2,1/E:(1,2,3)(4,5)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.451496 0.000000 4.669376 4.048607 0.000000 2.891379 1.562983 2.634921 0.000000 3.492636 2.635845 1.564687 1.545234 0.000000 1.474074 1.546601 4.574407 2.561653 3.101975 0.000000 2.947018 1.551707 5.158093 2.526280 3.953885 2.523631 0.000000 3.801302 1.551659 4.600106 2.572648 3.174306 2.502597 2.530630 0.000000 5.573821 5.153503 1.553459 3.949949 2.520697 5.402931 6.448054 5.482478 0.000000 4.565059 4.591260 1.552072 3.127848 2.566365 4.950449 5.425977 5.536252 2.525263 0.000000 5.753005 4.584017 1.552300 3.157332 2.568191 5.506156 5.480680 4.881427 2.523740 2.536253 0.000000 3.898244 2.166690 2.864868 1.108852 2.184396 3.498014 2.723726 2.774171 4.280743 3.459059 2.795101 0.000000 2.547133 2.166622 2.887499 1.105243 2.173798 2.811727 2.673531 3.503989 4.273517 2.785828 3.554764 1.782628 0.000000 2.981466 2.888541 2.172656 2.173989 1.109093 2.757553 4.263732 3.575302 2.688239 2.793112 3.506562 3.093135 2.497904 0.000000 4.174615 2.865347 2.174877 2.187230 1.109842 3.410455 4.294479 2.815173 2.701856 3.507655 2.785668 2.560091 3.093837 1.781945 0.000000 2.136521 2.178926 5.653885 3.519042 4.146684 1.112450 2.715091 2.742052 6.447208 6.057083 6.512424 4.324933 3.785664 3.818372 4.304831 0.000000 2.132654 2.190826 4.282005 2.853737 2.803599 1.111053 3.494534 2.705429 4.814778 4.843810 5.348813 3.835432 3.270111 2.236799 2.934958 1.803800 0.000000 3.391644 2.206943 6.133603 3.506803 4.816615 2.798262 1.107284 2.747798 7.336730 6.466098 6.478093 3.727712 3.718227 5.023979 5.018045 2.524983 3.790323 0.000000 3.929427 2.200200 5.242181 2.744077 4.229034 3.495808 1.106308 2.815904 6.625058 5.564624 5.245920 2.474609 2.973775 4.781583 4.501464 3.748603 4.355628 1.789115 0.000000 2.577046 2.196047 5.286211 2.791636 4.228601 2.749287 1.103775 3.497607 6.623867 5.233131 5.740114 3.128483 2.476598 4.401735 4.807473 3.027214 3.794534 1.790506 1.794597 0.000000 4.630795 2.195381 4.689735 2.797269 3.494569 3.477388 2.795190 1.105976 5.669018 5.693986 4.608143 2.540805 3.773571 4.166980 3.069021 3.759697 3.727864 3.107430 2.626989 3.823550 0.000000 4.110255 2.220253 4.312689 2.875626 2.895918 2.759839 3.514198 1.105851 4.907688 5.438760 4.706238 3.199692 3.885667 3.202157 2.239960 3.112003 2.493210 3.771099 3.844125 4.374938 1.786711 0.000000 4.137708 2.205547 5.674222 3.539716 4.202254 2.767234 2.756333 1.107094 6.507503 6.554175 5.987138 3.770084 4.346278 4.451183 3.839143 2.540174 3.070599 2.508561 3.148792 3.758363 1.786485 1.787341 0.000000 6.010530 5.259573 2.208092 4.237272 2.766169 5.569986 6.642904 5.267656 1.107120 3.503335 2.781356 4.480064 4.801709 3.038199 2.478340 6.530097 4.881291 7.447648 6.784060 6.988706 5.403748 4.541555 6.259881 0.000000 6.495022 6.130600 2.207087 4.814031 3.502865 6.437216 7.339054 6.493090 1.106728 2.776365 2.770550 5.017441 5.023959 3.716822 3.726060 7.501559 5.891773 8.279759 7.434626 7.454874 6.586446 5.953371 7.543000 1.789266 0.000000 5.246631 5.268754 2.207115 4.224851 2.768647 5.194757 6.615064 5.711649 1.106947 2.778207 3.501578 4.797886 4.431079 2.466994 3.062122 6.219434 4.500650 7.444906 6.964056 6.705335 6.094864 5.092182 6.654476 1.790067 1.789301 0.000000 4.356795 4.315733 2.213018 2.852869 2.876732 4.848718 4.855923 5.408694 3.505323 1.104874 2.780621 3.036407 2.261463 3.247104 3.879590 5.909725 4.990733 5.937605 4.898960 4.554683 5.483340 5.533174 6.391598 4.379097 3.783290 3.816567 0.000000 5.634427 5.668080 2.199635 4.168953 3.530839 6.052213 6.465499 6.546988 2.739672 1.106784 2.803509 4.352665 3.834764 3.774407 4.347868 7.160481 5.901864 7.524641 6.521294 6.252663 6.624221 6.403865 7.590801 3.769078 2.527805 3.080854 1.785673 0.000000 4.082284 4.659127 2.205156 3.406105 2.783455 4.663742 5.547217 5.722226 2.805507 1.106572 3.509780 4.025850 2.934238 2.555575 3.784777 5.756383 4.492420 6.515346 5.890588 5.247856 6.078637 5.581124 6.656521 3.822046 3.172697 2.602140 1.786652 1.791032 0.000000 6.659188 5.660059 2.199938 4.188766 3.532681 6.527276 6.508743 5.986173 2.743935 2.798054 1.106705 3.825416 4.436866 4.345988 3.774137 7.560328 6.336217 7.531781 6.238164 6.690171 5.687471 5.777153 7.091820 3.095173 2.527298 3.769568 3.138647 2.609976 3.823528 0.000000 5.600219 4.301811 2.214133 2.880900 2.874713 5.416662 4.912212 4.719118 3.505193 2.786090 1.105211 2.233288 3.168583 3.882647 3.226930 6.375634 5.483161 5.944711 4.523079 5.132237 4.320145 4.797339 5.792854 3.817357 3.782213 4.378799 2.573084 3.154807 3.801918 1.784416 0.000000 6.158623 4.660138 2.206202 3.465113 2.793814 5.647695 5.653857 4.593560 2.796400 3.510710 1.107137 3.022137 4.136333 3.784502 2.554404 6.569634 5.399574 6.550650 5.377972 6.107659 4.216421 4.292565 5.674053 2.596397 3.153476 3.816803 3.802086 3.824713 4.375260 1.789382 1.789669 0.000000 0.989081 3.318562 5.343851 3.817140 4.202276 2.030233 3.810493 4.521752 6.064126 5.179010 6.550491 4.856629 3.473294 3.489017 4.839392 2.390990 2.422161 4.076934 4.843048 3.412651 5.442995 4.718416 4.728605 6.507559 6.982193 5.572641 5.077343 6.204549 4.524646 7.419322 6.483589 6.952877 0.000000 1.6001394 0.5638293 0.5176737 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= 153 153 153 153 153 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 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 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 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= 5849 LenP2D= 19868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.27D-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= 153 153 153 153 153 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -468.436273773657 -468.542395841770 -0.106122068113 -468.817406296490 -0.275010454720 -468.822146797828 -0.004740501338 -468.824968584645 -0.002821786817 -468.825030992167 -0.000062407521 -468.825033746774 -0.000002754607 -468.825212737405 -0.000178990631 -468.825213148533 -0.000000411128 -468.825213143273 0.000000005260 -468.825213167839 -0.000000024566 -468.825213168437 -0.000000000598 -468.825213168512 -0.000000000075 -468.825213168510 0.000000000002 -468.825213169 14 4.667658060193e+02 -2.475349657015e+03 8.471030084316e+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= 939524096 MDV= 868204405 LenX= 868204405 LenY= 868180248 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. 2.40737522e-01 -7.12878494e-02 6.34855712e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 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 -0.008921495 -0.014565120 -0.027397591 0.000722998 0.000026842 -0.006647162 -0.001624467 0.000149021 0.001985567 -0.000778875 -0.005537938 0.005801345 0.000062280 0.001629523 -0.005550541 0.001678009 0.016283816 0.007833313 0.000436064 -0.002308531 -0.000970705 -0.000181875 -0.003163929 0.003668209 0.000724817 -0.000001359 0.000553544 0.001166520 -0.001084885 -0.000968312 0.000819696 0.001395353 -0.001270591 0.000525540 0.007013423 -0.002929400 0.001530633 -0.005800219 -0.003412465 0.001271463 -0.007205430 0.003651463 -0.001417160 0.006250335 0.005561217 0.010189893 0.010238173 0.005065358 -0.008285875 0.006151324 0.010355178 0.007015958 0.000388096 0.002238332 -0.002231722 0.006258155 -0.002343437 -0.000814314 -0.005457799 -0.002044370 -0.002330898 0.004524147 -0.003717251 -0.004292578 0.000372685 0.006442711 0.006888758 0.000789832 0.001362887 0.000565321 0.005810512 0.004502548 -0.006358275 -0.000734056 -0.002510931 0.001896580 -0.005783039 0.004018625 0.004317899 0.000132952 -0.005502290 -0.006779551 -0.000157601 -0.001192732 0.002555349 -0.005824643 0.003166995 -0.006683119 -0.001071189 -0.001134179 0.004049790 0.000848529 -0.005421641 0.001055167 0.006294662 0.003895893 0.003227469 -0.015861640 0.002910415 0.027397591 0.005740633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -468.831314451309 -468.831417234691 -0.000102783382 -468.831417320212 -0.000000085521 -468.831483725370 -0.000066405158 -468.831484083488 -0.000000358118 -468.831484075916 0.000000007572 -468.831484153745 -0.000000077829 -468.831484155615 -0.000000001870 -468.831484155697 -0.000000000083 -468.831484155692 0.000000000005 -468.831484156 10 4.662111156592e+02 -2.467726946713e+03 8.436854262385e+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= 939524096 MDV= 868204405 LenX= 868204405 LenY= 868180248 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 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 -18.753469 -9.934517 -9.904898 -9.901243 -9.878010 -9.875418 -9.872693 -9.871154 -9.870300 -9.868440 -9.867846 -0.918301 -0.741815 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1.055937 1.066084 1.072137 1.083152 1.087282 1.112386 1.130943 1.140939 1.143783 1.159390 1.166165 1.193959 1.237992 1.248951 1.281183 1.289185 1.295541 1.296592 1.310931 1.346681 1.400017 1.512895 1.694495 22.474782 22.539076 22.618797 22.652091 22.653199 22.657082 22.661115 22.693135 22.708233 22.724950 41.494348 29.119174 15.959429 15.960133 15.961375 15.956485 15.957341 15.957047 15.956516 15.956712 15.956318 15.956665 2.544767 1.336427 1.363712 1.390219 1.315148 1.405757 1.454922 1.345141 1.363051 1.419204 1.351520 1.499867 0.977188 0.989589 0.982414 1.010354 1.034240 0.963288 1.058752 1.022973 1.067385 1.042464 1.081651 1.070582 1.238843 1.571749 1.169852 1.247185 1.292481 1.505008 1.225253 1.461540 1.440095 2.165737 1.400967 1.043961 1.211865 1.147184 1.145176 1.260003 1.050168 1.117761 1.196911 1.060574 1.014605 1.035060 1.274301 1.338615 1.038116 1.149610 0.934864 1.029437 0.877968 0.872575 1.217238 1.009311 1.435722 1.157689 1.443392 1.253219 1.433987 1.512608 1.531824 1.555844 1.725410 1.539919 1.052145 1.425834 1.121886 1.116634 1.482860 1.500233 1.697237 1.477694 1.489423 1.503856 1.933828 1.990123 1.839040 1.467263 1.829424 2.092114 2.241958 2.662858 1.865436 2.004919 1.882058 2.028385 2.377028 2.018013 2.227061 2.150376 1.877063 2.058045 2.029135 2.155205 2.240474 2.653158 2.997278 2.317513 3.108459 3.099335 3.130831 3.174094 3.178881 3.124754 3.046192 2.753061 2.717907 2.687956 2.585708 2.888146 2.731826 2.711680 2.611772 2.597865 2.622283 2.594190 2.589285 2.623199 2.706782 2.632547 2.701012 2.855500 2.828639 2.813466 2.780201 2.795740 3.061317 2.893883 2.985178 4.624999 57.412321 57.404004 57.400276 57.397246 57.397296 57.398584 57.400364 57.393257 57.387904 57.376772 105.851358 4.662111156592D+02 PT2206.100S 2017-07-17T13:15:33.000+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 O 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 -0.445143 0.352187 0.349118 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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|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 -18.75347 -9.93452 -9.90490 -9.90124 -9.87801 -9.87542 -9.87269 -9.87115 -9.87030 -9.86844 -9.86785 -0.91830 -0.74181 -0.72310 -0.63949 -0.60775 -0.60396 -0.60222 -0.60162 -0.55079 -0.46756 -0.45876 -0.44987 -0.41146 -0.40233 -0.38832 -0.38040 -0.37489 -0.36344 -0.35471 -0.33772 -0.32867 -0.32451 -0.31287 -0.30567 -0.30285 -0.29871 -0.29172 -0.28475 -0.27339 -0.26869 -0.25939 -0.25028 -0.24729 -0.21226 0.03959 0.08274 0.08550 0.10941 0.11169 0.11650 0.12401 0.12924 0.13091 0.13470 0.13821 0.14328 0.14781 0.15361 0.16452 0.17528 0.17772 0.17802 0.18213 0.18722 0.19435 0.19602 0.20299 0.20833 0.21747 0.23020 0.23623 0.24489 0.25317 0.26375 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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 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 O 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 1.13235 0.85951 0.94274 0.92187 1.31939 0.95967 1.15623 0.51659 0.21256 0.44614 1.17440 0.81399 0.72678 0.48153 0.86263 0.84610 0.85046 0.01895 -0.05111 -0.05400 1.17442 0.81405 0.72570 0.48256 0.85098 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0.27131 0.51126 0.28176 0.49078 0.16532 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 O 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 -0.467050 0.330275 0.337283 -0.420694 -0.444153 -0.389331 -0.736427 -0.754258 -0.730016 -0.732677 -0.734748 0.196020 0.236862 0.211386 0.193719 0.186268 0.197989 0.197548 0.205811 0.246189 0.218681 0.214719 0.206102 0.206931 0.208675 0.208266 0.219853 0.201745 0.211967 0.206179 0.216005 0.206976 0.343906 0.00000 3.08000975e-01 -7.35659968e-02 5.99575297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7829 -0.1870 1.5240 1.7235 -70.5189 -69.9607 -72.2325 -2.1176 4.1077 -3.6163 0.3851 0.9433 -1.3285 -2.1176 4.1077 -3.6163 20.4258 -24.1229 -1.1852 15.1800 -10.9166 8.1346 6.3612 -3.9249 9.0777 -8.6437 -2248.3976 -568.8110 -461.1778 -40.6050 50.8642 -69.9784 -26.0229 2.9187 2.6429 -470.0118 -472.2350 -176.2751 -12.7342 11.9590 -15.2659 0 -468.8314842 5.291E-9 2.812E-5 0.2863278,0.7013496,-0.9876774,-1.5744166,3.0539421,-2.6885966 C01 [X(C10H22O1)] 0.308001 -0.073566 0.5995753 @ -0.000007306 0.000017747 0.000019127 -0.000020966 -0.000070324 0.000012662 0.000061014 0.000061071 -0.000136826 0.000034900 0.000025891 0.000008297 -0.000022390 -0.000003694 0.000029145 0.000010074 0.000005425 -0.000037487 0.000006011 -0.000003834 -0.000048884 -0.000012020 -0.000003251 -0.000054260 0.000035989 0.000021165 -0.000081737 -0.000009001 -0.000032799 0.000027152 -0.000024414 -0.000017937 0.000055291 0.000017451 -0.000019996 0.000002646 0.000010890 -0.000010429 0.000015035 -0.000010259 -0.000002338 -0.000025296 0.000016494 0.000011028 -0.000006455 0.000007408 -0.000004120 -0.000010514 0.000009549 -0.000019830 0.000008499 0.000006857 0.000009832 -0.000012237 -0.000009657 0.000005139 -0.000019218 -0.000010420 -0.000012487 0.000020863 0.000003295 -0.000002332 -0.000004130 0.000002681 0.000004194 0.000005610 0.000013290 0.000002716 0.000000005 -0.000000200 0.000003549 0.000057922 0.000000307 0.000010087 0.000029297 -0.000009557 -0.000006757 0.000072720 -0.000054111 0.000021502 0.000028533 -0.000011848 0.000005135 -0.000003567 -0.000003537 -0.000010971 0.000030331 -0.000008015 0.000001654 0.000009590 -0.000026870 -0.000003289 0.000000831 0.000000354 0.000010471 0.000005793 0.000004005 0.000007781 0.000001263 136.1064 AuxInfo=1/0/N:9,10,11,7,8,5,4,6,3,2,1/E:(1,2,3)(4,5)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000143247 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:9,10,11,7,8,5,4,6,3,2,1/E:(1,2,3)(4,5)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19520.inp" -scrdir="/scratch/" chk=000143247-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 000143247 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 16 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 15.9949146 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| 0.000235 0.000044 0.077862 0.030114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.264316e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.9989145551 154 352 154 45 45 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 0 136.1064 AuxInfo=1/0/N:9,10,11,7,8,5,4,6,3,2,1/E:(1,2,3)(4,5)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.451495 0.000000 4.669377 4.048606 0.000000 2.891380 1.562983 2.634921 0.000000 3.492636 2.635844 1.564687 1.545234 0.000000 1.474074 1.546601 4.574407 2.561654 3.101975 0.000000 2.947018 1.551707 5.158092 2.526279 3.953884 2.523631 0.000000 3.801301 1.551659 4.600105 2.572648 3.174306 2.502597 2.530630 0.000000 5.573822 5.153503 1.553458 3.949949 2.520697 5.402931 6.448054 5.482478 0.000000 4.565060 4.591259 1.552073 3.127848 2.566366 4.950449 5.425976 5.536252 2.525263 0.000000 5.753006 4.584017 1.552300 3.157331 2.568191 5.506156 5.480679 4.881427 2.523739 2.536253 0.000000 3.898244 2.166690 2.864868 1.108852 2.184397 3.498014 2.723725 2.774171 4.280743 3.459060 2.795101 0.000000 2.547134 2.166622 2.887500 1.105243 2.173799 2.811727 2.673530 3.503990 4.273518 2.785828 3.554764 1.782628 0.000000 2.981466 2.888540 2.172656 2.173988 1.109092 2.757552 4.263731 3.575302 2.688240 2.793112 3.506562 3.093135 2.497904 0.000000 4.174615 2.865347 2.174877 2.187230 1.109842 3.410455 4.294479 2.815174 2.701856 3.507655 2.785668 2.560091 3.093838 1.781945 0.000000 2.136520 2.178926 5.653885 3.519042 4.146684 1.112450 2.715091 2.742052 6.447208 6.057083 6.512424 4.324933 3.785663 3.818372 4.304832 0.000000 2.132654 2.190826 4.282005 2.853738 2.803599 1.111053 3.494535 2.705429 4.814778 4.843810 5.348813 3.835432 3.270112 2.236799 2.934957 1.803800 0.000000 3.391644 2.206943 6.133603 3.506803 4.816615 2.798263 1.107285 2.747799 7.336730 6.466098 6.478093 3.727712 3.718227 5.023979 5.018045 2.524983 3.790324 0.000000 3.929427 2.200200 5.242181 2.744077 4.229034 3.495808 1.106307 2.815904 6.625058 5.564625 5.245920 2.474609 2.973776 4.781582 4.501464 3.748602 4.355628 1.789114 0.000000 2.577046 2.196048 5.286211 2.791637 4.228601 2.749288 1.103776 3.497607 6.623867 5.233131 5.740114 3.128483 2.476598 4.401734 4.807473 3.027213 3.794534 1.790506 1.794597 0.000000 4.630796 2.195381 4.689735 2.797269 3.494569 3.477389 2.795190 1.105977 5.669018 5.693986 4.608143 2.540805 3.773572 4.166980 3.069021 3.759698 3.727864 3.107430 2.626989 3.823551 0.000000 4.110255 2.220252 4.312689 2.875626 2.895918 2.759838 3.514197 1.105850 4.907688 5.438760 4.706238 3.199691 3.885668 3.202157 2.239960 3.112003 2.493210 3.771099 3.844124 4.374938 1.786711 0.000000 4.137708 2.205547 5.674221 3.539716 4.202254 2.767233 2.756333 1.107094 6.507503 6.554175 5.987138 3.770083 4.346278 4.451182 3.839144 2.540174 3.070598 2.508560 3.148791 3.758362 1.786486 1.787340 0.000000 6.010531 5.259573 2.208091 4.237272 2.766168 5.569986 6.642904 5.267656 1.107120 3.503336 2.781355 4.480064 4.801710 3.038199 2.478339 6.530097 4.881290 7.447647 6.784060 6.988706 5.403748 4.541555 6.259881 0.000000 6.495023 6.130600 2.207087 4.814031 3.502865 6.437216 7.339054 6.493089 1.106727 2.776366 2.770550 5.017441 5.023960 3.716822 3.726060 7.501559 5.891772 8.279759 7.434626 7.454874 6.586446 5.953371 7.543000 1.789266 0.000000 5.246631 5.268754 2.207115 4.224851 2.768646 5.194757 6.615063 5.711649 1.106948 2.778208 3.501578 4.797887 4.431079 2.466995 3.062122 6.219434 4.500649 7.444906 6.964057 6.705335 6.094864 5.092182 6.654476 1.790067 1.789302 0.000000 4.356796 4.315733 2.213019 2.852869 2.876732 4.848719 4.855922 5.408694 3.505323 1.104873 2.780621 3.036407 2.261463 3.247104 3.879590 5.909725 4.990733 5.937605 4.898961 4.554684 5.483340 5.533174 6.391598 4.379097 3.783290 3.816567 0.000000 5.634428 5.668079 2.199635 4.168952 3.530839 6.052213 6.465498 6.546988 2.739672 1.106784 2.803510 4.352665 3.834764 3.774407 4.347868 7.160480 5.901864 7.524641 6.521294 6.252663 6.624220 6.403865 7.590800 3.769078 2.527805 3.080855 1.785672 0.000000 4.082285 4.659127 2.205157 3.406106 2.783455 4.663742 5.547217 5.722226 2.805507 1.106572 3.509780 4.025851 2.934238 2.555576 3.784777 5.756383 4.492420 6.515346 5.890589 5.247857 6.078638 5.581125 6.656521 3.822047 3.172697 2.602140 1.786652 1.791032 0.000000 6.659188 5.660059 2.199938 4.188766 3.532681 6.527276 6.508743 5.986173 2.743935 2.798055 1.106705 3.825416 4.436866 4.345988 3.774137 7.560328 6.336217 7.531781 6.238164 6.690171 5.687471 5.777153 7.091820 3.095172 2.527298 3.769569 3.138647 2.609976 3.823529 0.000000 5.600220 4.301811 2.214133 2.880900 2.874713 5.416662 4.912211 4.719118 3.505192 2.786090 1.105210 2.233288 3.168584 3.882647 3.226930 6.375634 5.483161 5.944712 4.523080 5.132237 4.320145 4.797339 5.792854 3.817356 3.782213 4.378799 2.573084 3.154806 3.801918 1.784415 0.000000 6.158624 4.660138 2.206202 3.465113 2.793814 5.647695 5.653857 4.593560 2.796400 3.510711 1.107137 3.022137 4.136334 3.784502 2.554403 6.569634 5.399573 6.550650 5.377973 6.107659 4.216421 4.292565 5.674053 2.596397 3.153477 3.816803 3.802086 3.824714 4.375261 1.789383 1.789669 0.000000 0.989080 3.318562 5.343851 3.817140 4.202275 2.030233 3.810492 4.521751 6.064126 5.179010 6.550491 4.856629 3.473293 3.489017 4.839393 2.390990 2.422162 4.076934 4.843048 3.412651 5.442996 4.718416 4.728605 6.507559 6.982193 5.572641 5.077343 6.204548 4.524646 7.419321 6.483589 6.952877 0.000000 C10H22O 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 0 136.1064 AuxInfo=1/0/N:9,10,11,7,8,5,4,6,3,2,1/E:(1,2,3)(4,5)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6001393 0.5638293 0.5176737 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= 5849 LenP2D= 19868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.27D-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= 153 153 153 153 153 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -468.460622607089 -468.557384287251 -0.096761680163 -468.821953453046 -0.264569165795 -468.827661385440 -0.005707932394 -468.831288732108 -0.003627346668 -468.831372244689 -0.000083512581 -468.831375068937 -0.000002824248 -468.831459290131 -0.000084221195 -468.831459616889 -0.000000326758 -468.831459608399 0.000000008490 -468.831459645921 -0.000000037522 -468.831459647088 -0.000000001167 -468.831459647211 -0.000000000123 -468.831459647205 0.000000000006 -468.831459647 14 4.662112354180e+02 -2.467727051896e+03 8.436854422754e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181816. IVT= 91876 IEndB= 91876 NGot= 939524096 MDV= 868204141 LenX= 868204141 LenY= 868179984 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73099405. 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= 4.90D-15 1.00D-09 XBig12= 9.27D+01 2.50D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.90D-15 1.00D-09 XBig12= 5.49D+00 3.03D-01. 99 vectors produced by pass 2 Test12= 4.90D-15 1.00D-09 XBig12= 8.95D-03 1.37D-02. 99 vectors produced by pass 3 Test12= 4.90D-15 1.00D-09 XBig12= 1.36D-06 9.37D-05. 33 vectors produced by pass 4 Test12= 4.90D-15 1.00D-09 XBig12= 6.36D-11 9.51D-07. 3 vectors produced by pass 5 Test12= 4.90D-15 1.00D-09 XBig12= 2.35D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 432 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.097 -0.921 108.941 0.411 -0.239 103.197 172.261 0.550 174.626 -2.122 0.764 169.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1501.600S 2017-07-17T13:22:02.000+02:00 -18.75347 -9.93451 -9.90490 -9.90124 -9.87800 -9.87542 -9.87269 -9.87115 -9.87030 -9.86845 -9.86784 -0.91830 -0.74181 -0.72310 -0.63949 -0.60776 -0.60396 -0.60222 -0.60162 -0.55079 -0.46756 -0.45876 -0.44987 -0.41146 -0.40233 -0.38831 -0.38040 -0.37490 -0.36344 -0.35472 -0.33772 -0.32867 -0.32451 -0.31287 -0.30567 -0.30285 -0.29871 -0.29172 -0.28475 -0.27339 -0.26869 -0.25939 -0.25028 -0.24729 -0.21226 0.03959 0.08274 0.08550 0.10941 0.11170 0.11650 0.12401 0.12924 0.13091 0.13470 0.13821 0.14328 0.14781 0.15362 0.16453 0.17528 0.17772 0.17802 0.18213 0.18723 0.19436 0.19602 0.20300 0.20833 0.21747 0.23020 0.23623 0.24489 0.25317 0.26375 0.26704 0.26741 0.27859 0.29346 0.29914 0.30791 0.31969 0.32358 0.33462 0.34744 0.35623 0.36343 0.37736 0.38986 0.39431 0.39779 0.41116 0.42851 0.42982 0.43830 0.45343 0.45997 0.50465 0.51300 0.51705 0.52944 0.55822 0.57590 0.60446 0.62538 0.64125 0.68080 0.72637 0.79103 0.82978 0.83769 0.87500 0.90956 0.95859 0.96003 0.96728 0.97378 0.99105 1.02565 1.05126 1.05594 1.06609 1.07214 1.08316 1.08728 1.11238 1.13094 1.14094 1.14378 1.15939 1.16617 1.19396 1.23799 1.24895 1.28118 1.28918 1.29553 1.29661 1.31093 1.34668 1.40002 1.51290 1.69449 22.47478 22.53908 22.61880 22.65209 22.65320 22.65708 22.66111 22.69314 22.70824 22.72495 41.49435 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 O 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 -0.467056 0.330434 0.337251 -0.420727 -0.444108 -0.389356 -0.736493 -0.754295 -0.729933 -0.732666 -0.734779 0.196009 0.236847 0.211385 0.193716 0.186261 0.197992 0.197562 0.205825 0.246207 0.218668 0.214714 0.206094 0.206904 0.208651 0.208238 0.219849 0.201748 0.211962 0.206190 0.216014 0.206985 0.343903 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.123153 0.330434 0.337251 0.012129 -0.039007 -0.005103 -0.086899 -0.114818 -0.106140 -0.099106 -0.105590 0.00000 3.08665264e-01 1.01984089e-01 -5.94928551e-01 1.24097112e+02 -9.21213047e-01 1.08941044e+02 4.10918586e-01 -2.38565527e-01 1.03196659e+02 -15.6482 -5.4517 -0.0005 0.0005 0.0009 6.6478 13.5203 49.3775 85.7700 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 -7.2450 49.3547 85.6330 131.7067 150.2504 190.3687 201.7059 205.3178 232.0883 235.8280 237.7753 248.9119 261.4192 287.6260 316.6726 327.2338 343.6702 376.3284 402.0906 424.1508 469.2935 488.3741 504.2380 728.2197 752.7824 766.6806 900.5538 908.2786 909.7748 921.1457 925.9268 933.4596 934.9724 937.9378 966.4701 996.8723 1010.5322 1016.0200 1057.2440 1074.4449 1128.1650 1139.8220 1170.1795 1202.2110 1226.3538 1240.8504 1258.2466 1279.8504 1287.8384 1305.6814 1328.0030 1357.0732 1369.8664 1372.0590 1372.9780 1382.9471 1397.0432 1407.7529 1447.6162 1456.7800 1458.9780 1464.3197 1465.5697 1468.2161 1470.3549 1474.8261 1478.8327 1482.9290 1484.2749 1492.3049 1494.9749 2931.5309 2954.6076 2960.0898 2965.3872 2967.5806 2970.8701 2971.9264 2978.3671 2983.8474 3010.5881 3052.5041 3055.2742 3056.7604 3056.8358 3060.5466 3062.8866 3065.2701 3068.0088 3069.4323 3073.7366 3087.8009 3579.1718 2.8927 3.8712 2.1205 2.7751 2.2660 1.0827 1.5644 1.6126 1.1026 1.1599 1.2511 1.1013 1.5707 2.5880 1.9810 2.1228 2.4598 2.3606 2.1134 2.1093 2.7777 2.3430 3.1821 3.7597 1.4295 2.3366 1.9799 2.0286 2.3491 1.8314 1.5565 1.4399 1.3051 1.2821 2.2738 2.0175 1.4450 1.4541 1.4909 2.7506 1.4252 1.4542 1.4248 1.8592 2.2961 1.8888 2.4588 1.8216 1.9931 1.5899 1.2515 1.4527 1.2137 1.2029 1.2035 1.2625 1.2110 1.3340 1.0775 1.0511 1.0629 1.0557 1.0499 1.0759 1.0531 1.0592 1.0622 1.0607 1.0626 1.0677 1.0611 1.0547 1.0562 1.0357 1.0352 1.0357 1.0375 1.0382 1.0637 1.1034 1.0980 1.1001 1.1000 1.0994 1.0994 1.0989 1.0985 1.0984 1.0987 1.0989 1.0980 1.0989 1.0666 0.0001 0.0056 0.0092 0.0284 0.0301 0.0231 0.0375 0.0401 0.0350 0.0380 0.0417 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