Gaussian 09 GINC-KIMIK2032 CBGUSER 000252576 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,3,1,2/E:(2,3)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s3;s3;s7;s4;s5;s9;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11475.inp" -scrdir="/scratch/" chk=000252576.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000252576 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 3 5 7 8 6 10 13 6 11 14 15 16 9 17 18 19 20 21 12 22 23 24 25 26 27 28 29 30 31 32 1.4356 1.44 1.4322 1.4514 1.5381 1.5272 1.5349 1.5261 1.1183 1.5332 1.5222 1.1121 1.103 1.1094 1.5343 1.1068 1.1071 1.0972 1.0955 1.0957 1.5254 1.1094 1.1097 1.0976 1.0983 1.0941 1.0987 1.098 1.0935 1.0957 1.0957 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 1 1 1 2 2 7 1 1 1 6 6 10 2 2 2 6 6 11 4 4 4 5 5 15 3 3 3 9 9 17 3 3 3 19 19 20 7 7 7 12 12 22 4 4 4 24 24 25 5 5 5 27 27 28 9 9 9 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 5 2 7 8 7 8 8 6 10 13 10 13 13 6 11 14 11 14 14 5 15 16 15 16 16 9 17 18 17 18 18 19 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 120.0825 116.6227 110.4487 105.0716 111.2822 105.6408 110.8246 113.2978 110.7905 110.9185 99.907 113.5428 110.6472 110.2214 108.539 103.5546 107.9125 113.3074 111.4474 111.5999 110.7724 111.0053 108.7539 110.8909 109.0643 106.2096 111.8456 108.8728 108.7809 110.0934 110.0681 107.047 111.9869 110.8288 110.8614 107.5485 107.0385 108.4015 111.8238 109.0653 109.0692 110.4574 110.4784 105.7508 112.2733 110.2174 111.5654 106.7598 107.9315 107.8733 111.0848 110.7215 111.8447 106.1968 108.3162 108.4666 111.6496 111.657 110.9959 107.5172 107.3962 107.4016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 5 5 5 3 3 3 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 1 1 1 10 10 10 13 13 13 1 1 1 6 6 6 13 13 13 2 2 2 11 11 11 14 14 14 2 2 2 6 6 6 14 14 14 3 3 3 17 17 17 18 18 18 7 7 7 22 22 22 23 23 23 1 1 1 1 1 1 2 2 2 2 2 2 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 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 9 9 9 9 9 9 9 9 9 3 3 3 4 4 4 3 3 3 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 2 7 8 6 10 13 1 7 8 6 11 14 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 5 15 16 5 15 16 5 15 16 24 25 26 24 25 26 24 25 26 4 15 16 4 15 16 4 15 16 27 28 29 27 28 29 27 28 29 12 22 23 12 22 23 12 22 23 30 31 32 30 31 32 30 31 32 45.2567 158.7346 -78.2768 -45.2897 81.7614 -161.9816 -51.3185 -164.4333 72.4796 57.4163 178.0885 -63.4944 -60.2832 177.8326 61.5064 56.5324 -65.3518 178.322 178.0335 56.1493 -60.1769 60.1617 -179.7387 -59.3128 -63.1574 56.9423 177.3681 178.2978 -61.6025 58.8233 47.9564 171.6102 -71.8924 -77.6355 46.0183 162.5157 157.817 -78.5292 37.9682 -70.5646 48.3109 168.1282 54.9591 173.8346 -66.3481 179.7361 -61.3884 58.4289 -53.7282 -177.4477 65.9345 -168.162 68.1185 -48.4992 64.9751 -58.7444 -175.3621 -55.9103 61.8313 -177.0703 61.4758 179.2175 -59.6841 -171.7416 -54.0 67.0984 -179.7013 57.8365 -57.21 -58.521 179.0168 63.9704 59.2522 -63.2099 -178.2564 -60.1486 60.2521 -179.9424 61.5151 -178.0841 -58.2786 178.168 -61.4312 58.3742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6097 LenP2D= 20713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.56D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00235 0.00319 0.00337 0.00430 0.00471 0.00603 0.01335 0.02003 0.03465 0.03525 0.03613 0.03633 0.04487 0.04674 0.04803 0.04850 0.04943 0.05399 0.05445 0.05520 0.05537 0.05653 0.05668 0.05739 0.05779 0.05801 0.05994 0.07038 0.07946 0.08083 0.08220 0.08537 0.08711 0.09158 0.10148 0.12116 0.12345 0.14281 0.15136 0.15784 0.15853 0.15958 0.16000 0.16000 0.16000 0.16008 0.16022 0.16035 0.16072 0.16163 0.16237 0.16898 0.18472 0.19335 0.21264 0.21922 0.22696 0.27456 0.28418 0.29094 0.29656 0.29698 0.30151 0.30284 0.30933 0.31774 0.32505 0.32659 0.32737 0.32843 0.32930 0.32963 0.33362 0.33824 0.33893 0.33979 0.33990 0.34147 0.34165 0.34168 0.34189 0.34278 0.34418 0.34493 0.35064 0.36440 0.37262 0.39372 0.40447 RFO step: Lambda=-6.71367193D-08. 1 2 3 0.00142855 0.00000170 0.00000000 0.00000159 0.00000022 0.00000022 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 A62 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 2.79527 2.81122 2.78952 2.80424 2.91319 2.92081 2.92469 2.91937 2.08943 2.91140 2.89064 2.10183 2.09277 2.09041 2.91506 2.09318 2.09294 2.08291 2.08649 2.08544 2.91731 2.08859 2.08926 2.08587 2.08558 2.09110 2.08704 2.08548 2.08874 2.09215 2.09203 2.08963 2.06777 1.99999 1.95349 1.84031 1.94719 1.84353 1.93312 1.94165 1.92633 1.97610 1.77542 1.98827 1.90383 1.87988 1.89635 1.84522 1.90933 1.98091 1.91940 1.91038 1.94494 1.91300 1.90827 1.92342 1.88531 1.88779 1.99865 1.87236 1.87997 1.91598 1.91812 1.87424 1.96797 1.90918 1.91243 1.88421 1.88861 1.90019 1.95346 1.89832 1.89647 1.92379 1.92417 1.86519 1.97370 1.91675 1.91076 1.89206 1.88008 1.88833 1.92295 1.92660 1.93074 1.88785 1.89739 1.89741 1.94078 1.94109 1.94198 1.87765 1.87962 1.87976 0.77175 2.76768 -1.40549 -0.77932 1.47295 -2.79816 -0.88479 -2.87873 1.30024 1.01356 -3.13762 -1.08208 -1.01110 3.14113 1.12822 1.05983 -1.07113 -3.08404 -3.12472 1.02751 -0.98541 1.23837 -2.94805 -0.86622 -0.95021 1.14656 -3.05480 -2.99504 -0.89828 1.18355 0.87904 3.01284 -1.20383 -1.36665 0.76716 2.83367 2.81574 -1.33364 0.73287 -1.37346 0.74244 2.81335 0.84669 2.96259 -1.24968 2.96088 -1.20641 0.86451 -0.99992 -3.12770 1.09653 -3.04719 1.10821 -0.95073 1.08945 -1.03834 -3.09728 -1.05614 1.02777 3.12861 1.02069 3.10461 -1.07774 -3.11099 -1.02707 1.07377 -3.10922 1.04417 -0.98021 -1.00221 -3.13201 1.12680 1.05547 -1.07433 -3.09871 -1.04034 1.05187 -3.13563 1.07481 -3.11617 -1.02049 3.12979 -1.06119 1.03450 -0.00005 0.00000 0.00006 0.00002 0.00002 0.00000 -0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00017 -0.00013 -0.00003 0.00003 0.00017 0.00003 -0.00010 -0.00002 0.00000 0.00011 -0.00001 0.00001 0.00000 -0.00008 0.00002 -0.00003 0.00005 0.00001 -0.00002 -0.00007 0.00003 0.00002 -0.00005 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00004 -0.00009 -0.00002 -0.00025 0.00029 0.00016 -0.00010 -0.00010 -0.00004 0.00017 0.00000 -0.00007 0.00003 -0.00007 0.00015 0.00000 -0.00007 -0.00016 0.00000 0.00007 -0.00006 0.00018 -0.00001 -0.00016 0.00001 0.00005 -0.00005 0.00004 -0.00019 0.00009 0.00003 0.00009 0.00008 -0.00024 0.00019 -0.00012 0.00008 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00007 0.00018 -0.00030 -0.00006 0.00010 0.00002 -0.00017 0.00006 0.00004 0.00001 0.00007 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00051 0.00055 0.00043 -0.00040 -0.00040 -0.00041 -0.00015 0.00006 0.00014 -0.00016 -0.00026 -0.00021 0.00070 0.00059 0.00057 0.00064 0.00053 0.00050 0.00057 0.00046 0.00043 0.00100 0.00074 0.00071 0.00089 0.00063 0.00060 0.00081 0.00055 0.00052 -0.00004 -0.00016 0.00000 -0.00016 -0.00029 -0.00012 -0.00005 -0.00017 -0.00001 0.00231 0.00241 0.00236 0.00233 0.00243 0.00238 0.00227 0.00237 0.00232 0.00024 0.00017 0.00019 0.00023 0.00016 0.00018 0.00025 0.00018 0.00020 0.00050 0.00044 0.00050 0.00060 0.00054 0.00060 0.00054 0.00048 0.00055 -0.00005 -0.00003 -0.00004 0.00003 0.00005 0.00004 0.00022 0.00024 0.00023 0.00009 0.00009 0.00010 0.00010 0.00010 0.00010 0.00009 0.00009 0.00010 -0.00002 0.00005 0.00022 0.00002 0.00008 -0.00009 -0.00009 -0.00008 0.00006 -0.00003 -0.00011 0.00001 -0.00004 -0.00002 0.00003 -0.00004 0.00004 -0.00006 -0.00004 -0.00002 0.00008 -0.00002 -0.00004 -0.00003 -0.00004 0.00001 -0.00002 -0.00006 0.00001 -0.00003 -0.00003 -0.00005 0.00006 -0.00011 0.00004 0.00015 -0.00010 -0.00002 -0.00017 0.00012 -0.00001 -0.00007 -0.00002 0.00025 -0.00008 -0.00010 -0.00009 -0.00001 0.00006 0.00009 -0.00009 0.00004 -0.00006 -0.00004 -0.00014 0.00005 0.00010 0.00010 -0.00001 0.00017 0.00003 -0.00004 -0.00007 -0.00008 -0.00006 0.00005 -0.00020 0.00006 0.00010 0.00005 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00005 -0.00010 0.00012 -0.00001 -0.00002 -0.00005 0.00008 0.00007 -0.00017 0.00005 -0.00006 0.00002 -0.00005 0.00000 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-0.00003 0.00003 -0.00020 0.00002 -0.00010 0.00019 0.00014 -0.00026 0.00002 -0.00005 0.00009 -0.00003 0.00017 -0.00005 -0.00017 0.00006 0.00000 -0.00001 -0.00006 -0.00009 0.00011 -0.00012 0.00014 -0.00015 -0.00011 0.00010 0.00015 -0.00006 0.00021 -0.00017 0.00005 -0.00003 0.00001 0.00002 -0.00018 -0.00001 -0.00006 0.00018 0.00006 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00003 0.00012 0.00008 -0.00019 -0.00006 0.00008 -0.00003 -0.00009 0.00013 -0.00013 0.00006 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00017 0.00029 0.00036 -0.00020 0.00006 -0.00011 -0.00003 0.00000 0.00004 0.00008 0.00003 0.00015 0.00147 0.00130 0.00126 0.00152 0.00134 0.00131 0.00129 0.00112 0.00108 0.00264 0.00245 0.00240 0.00266 0.00247 0.00242 0.00265 0.00246 0.00241 0.00014 0.00002 0.00019 -0.00008 -0.00020 -0.00003 0.00006 -0.00007 0.00011 0.00334 0.00340 0.00329 0.00350 0.00355 0.00345 0.00342 0.00348 0.00338 -0.00020 -0.00022 -0.00039 -0.00019 -0.00021 -0.00039 -0.00022 -0.00024 -0.00042 0.00120 0.00130 0.00133 0.00123 0.00133 0.00136 0.00115 0.00125 0.00128 -0.00039 -0.00034 -0.00039 -0.00013 -0.00007 -0.00013 -0.00010 -0.00005 -0.00010 0.00018 0.00017 0.00017 0.00016 0.00015 0.00015 0.00017 0.00016 0.00016 2.79504 2.81110 2.78962 2.80423 2.91330 2.92088 2.92463 2.91920 2.08947 2.91138 2.89065 2.10183 2.09274 2.09038 2.91500 2.09316 2.09294 2.08290 2.08646 2.08541 2.91732 2.08860 2.08925 2.08578 2.08556 2.09113 2.08702 2.08543 2.08873 2.09213 2.09201 2.08960 2.06780 1.99979 1.95351 1.84021 1.94738 1.84367 1.93286 1.94167 1.92628 1.97619 1.77539 1.98844 1.90377 1.87971 1.89641 1.84522 1.90933 1.98084 1.91931 1.91048 1.94481 1.91314 1.90811 1.92331 1.88541 1.88793 1.99859 1.87257 1.87980 1.91604 1.91809 1.87425 1.96800 1.90899 1.91242 1.88415 1.88879 1.90024 1.95344 1.89833 1.89648 1.92375 1.92417 1.86523 1.97382 1.91684 1.91057 1.89200 1.88016 1.88830 1.92286 1.92673 1.93062 1.88791 1.89739 1.89744 1.94076 1.94108 1.94196 1.87765 1.87965 1.87977 0.77192 2.76797 -1.40514 -0.77953 1.47301 -2.79827 -0.88481 -2.87873 1.30028 1.01363 -3.13759 -1.08193 -1.00963 -3.14076 1.12948 1.06134 -1.06978 -3.08274 -3.12343 1.02863 -0.98433 1.24101 -2.94561 -0.86383 -0.94754 1.14903 -3.05238 -2.99240 -0.89582 1.18596 0.87918 3.01286 -1.20363 -1.36673 0.76695 2.83364 2.81580 -1.33371 0.73298 -1.37012 0.74583 2.81665 0.85019 2.96614 -1.24623 2.96430 -1.20293 0.86788 -1.00012 -3.12792 1.09614 -3.04738 1.10800 -0.95112 1.08923 -1.03858 -3.09770 -1.05495 1.02907 3.12994 1.02192 3.10594 -1.07637 -3.10984 -1.02582 1.07505 -3.10961 1.04383 -0.98060 -1.00234 -3.13208 1.12666 1.05537 -1.07438 -3.09882 -1.04016 1.05204 -3.13547 1.07497 -3.11603 -1.02034 3.12997 -1.06102 1.03466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.007161 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.912441e-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 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 3 5 7 8 6 10 13 6 11 14 15 16 9 17 18 19 20 21 12 22 23 24 25 26 27 28 29 30 31 32 1.4792 1.4876 1.4762 1.4839 1.5416 1.5456 1.5477 1.5449 1.1057 1.5406 1.5297 1.1122 1.1074 1.1062 1.5426 1.1077 1.1075 1.1022 1.1041 1.1036 1.5438 1.1052 1.1056 1.1038 1.1036 1.1066 1.1044 1.1036 1.1053 1.1071 1.1071 1.1058 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 7 1 1 1 6 6 10 2 2 2 6 6 11 4 4 4 5 5 15 3 3 3 9 9 17 3 3 3 19 19 20 7 7 7 12 12 22 4 4 4 24 24 25 5 5 5 27 27 28 9 9 9 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 5 2 7 8 7 8 8 6 10 13 10 13 13 6 11 14 11 14 14 5 15 16 15 16 16 9 17 18 17 18 18 19 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 118.4745 114.5908 111.9267 105.4419 111.5656 105.6267 110.7598 111.2486 110.3707 113.2222 101.7238 113.9193 109.0812 107.709 108.6531 105.7235 109.3968 113.4977 109.9735 109.4565 111.4367 109.6067 109.3356 110.2041 108.0202 108.1621 114.5142 107.2783 107.7141 109.7778 109.9002 107.3859 112.7566 109.3877 109.5744 107.9572 108.2092 108.8727 111.925 108.7655 108.6596 110.2253 110.2469 106.8677 113.0846 109.8219 109.4787 108.4073 107.7206 108.1934 110.1766 110.3858 110.6235 108.1658 108.7124 108.7138 111.1984 111.2163 111.2671 107.5815 107.6945 107.7024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 3 3 3 5 5 5 3 3 3 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 1 1 1 10 10 10 13 13 13 1 1 1 6 6 6 13 13 13 2 2 2 11 11 11 14 14 14 2 2 2 6 6 6 14 14 14 3 3 3 17 17 17 18 18 18 7 7 7 22 22 22 23 23 1 1 1 1 1 1 2 2 2 2 2 2 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 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 9 9 9 9 9 9 9 9 3 3 3 4 4 4 3 3 3 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 2 7 8 6 10 13 1 7 8 6 11 14 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 5 15 16 5 15 16 5 15 16 24 25 26 24 25 26 24 25 26 4 15 16 4 15 16 4 15 16 27 28 29 27 28 29 27 28 29 12 22 23 12 22 23 12 22 23 30 31 32 30 31 32 30 31 44.2179 158.5763 -80.5287 -44.6519 84.3939 -160.323 -50.6946 -164.9392 74.4981 58.0724 -179.7726 -61.9985 -57.9317 -180.0264 64.6421 60.7236 -61.3711 -176.7026 -179.0335 58.8718 -56.4597 70.9533 -168.9111 -49.631 -54.4428 65.6928 -175.0272 -171.6033 -51.4676 67.8124 50.3652 172.6232 -68.9742 -78.3032 43.9548 162.3574 161.33 -76.412 41.9906 -78.6935 42.5386 161.1933 48.5118 169.7439 -71.6014 169.6456 -69.1223 49.5325 -57.2914 -179.2043 62.8267 -174.5911 63.496 -54.473 62.4206 -59.4923 -177.4613 -60.5125 58.8872 179.2564 58.4812 177.8809 -61.7499 -178.2466 -58.8469 61.5223 -178.145 59.8264 -56.1619 -57.4225 -179.451 64.5607 60.4737 -61.5548 -177.5431 -59.6069 60.2676 -179.6586 61.5818 -178.5436 -58.4699 179.324 -60.8015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,3,1,2/E:(2,3)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s3;s3;s7;s4;s5;s9;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355634 0.000000 1.435608 1.432248 0.000000 1.439955 2.839550 2.491345 0.000000 2.826537 1.451377 2.453741 2.525027 0.000000 2.449150 2.423265 2.899594 1.534882 1.533196 0.000000 2.361173 2.367494 1.538124 3.707757 3.717066 4.132202 0.000000 2.446437 2.437024 1.527246 3.195392 3.082156 3.744642 2.560564 0.000000 2.855600 2.826642 2.544817 4.018178 4.061314 4.204898 1.534273 3.917821 0.000000 2.443689 3.733568 3.222052 1.526092 3.221795 2.560481 4.594328 3.198231 5.261051 0.000000 4.189074 2.336483 3.690365 3.888769 1.522195 2.552368 4.650088 4.374569 4.700774 4.656608 0.000000 4.251003 4.232138 3.903241 5.482502 5.533713 5.717760 2.533934 5.094012 1.525374 6.689876 6.034391 0.000000 1.969332 3.712042 3.300202 1.118337 3.470466 2.194782 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0.28932 -0.38110 0.11032 0.33745 0.16906 0.34406 0.23662 -0.91780 0.46364 0.45860 0.38668 0.28917 1.14889 0.67283 -0.34748 0.20852 0.35496 0.32401 0.04132 0.06967 -0.15794 0.65782 0.64970 0.52873 0.24635 -0.80235 -0.39051 -0.00235 -0.08113 -0.19814 -0.05072 -0.34488 -0.15098 0.56113 0.19667 -0.13685 -0.27786 -0.40028 0.16495 0.99565 -0.04403 0.44305 0.29838 -0.37919 -0.26711 -0.77061 -0.38229 -0.01520 -0.07613 -0.62861 0.71390 -0.16521 -0.01696 -0.98657 0.09726 -0.24061 -0.38703 -0.31466 -0.08624 -0.11932 0.04968 0.28217 0.52298 1.93616 -0.36759 -0.11282 -0.07918 -0.02673 -0.89627 -0.61057 -0.35395 1.28317 0.16878 -0.29270 0.27156 -0.17330 -0.40617 0.14774 -0.08890 0.09928 -0.02930 -0.04167 -0.07237 -0.08364 0.05631 0.01513 -0.03912 0.02207 0.04102 0.08354 0.03106 -0.05396 -0.04987 -0.00445 -0.00913 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13226 0.85944 0.93316 0.90901 1.07465 1.25117 1.13524 0.26906 0.41698 0.28461 1.13230 0.85937 0.93524 0.93152 1.04068 1.07169 1.33627 0.23433 0.26495 0.47125 1.17457 0.81387 0.76992 0.39131 0.92168 0.72136 0.81454 0.02292 -0.00132 -0.00650 1.17443 0.81405 0.74620 0.52735 0.74089 0.90494 0.90505 0.04771 0.05707 0.15669 1.17442 0.81406 0.74614 0.51927 0.72864 0.91364 0.91184 0.02767 0.06654 0.09843 1.17425 0.81420 0.72601 0.61204 0.92332 0.87679 0.88558 0.21618 0.06866 0.12009 1.17428 0.81408 0.72756 0.63603 0.85107 0.91977 0.89963 0.06576 0.18941 0.14256 1.17419 0.81422 0.72695 0.68191 0.92331 0.92615 0.89154 0.20007 0.22843 0.16495 1.17426 0.81428 0.72303 0.60162 0.86698 0.92102 0.87954 0.04889 0.18768 0.14186 1.17421 0.81428 0.72848 0.67308 0.90706 0.91152 0.91167 0.19326 0.21008 0.18262 1.17421 0.81425 0.72756 0.69102 0.92995 0.86426 0.93491 0.22501 0.13606 0.24424 1.17423 0.81434 0.72618 0.67499 0.87927 0.91992 0.92036 0.14176 0.23186 0.23055 0.51505 0.26345 0.51899 0.27744 0.51219 0.28589 0.51005 0.26517 0.51167 0.29437 0.51143 0.29025 0.51761 0.28077 0.51179 0.25435 0.51152 0.25515 0.51079 0.26813 0.51061 0.26796 0.51784 0.27222 0.51108 0.25017 0.51393 0.26929 0.51012 0.25862 0.51155 0.25392 0.51392 0.27951 0.51571 0.27446 0.51576 0.27409 0.51571 0.26756 -2.2857 0.1095 0.1622 2.2940 -72.7761 -76.6194 -74.0043 0.4963 1.8958 1.5772 1.6905 -2.1528 0.4623 0.4963 1.8958 1.5772 -16.2546 -0.5676 -4.0132 -3.8328 0.5877 -1.0802 -1.9689 0.5094 -0.9946 2.3395 -1876.8839 -854.7199 -497.3548 34.0507 31.3082 29.6917 -19.0869 16.8668 -29.5206 -444.9640 -387.1053 -224.9922 -10.9617 8.5836 3.2952 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 0 152.1058 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,3,1,2/E:(2,3)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s3;s3;s7;s4;s5;s9;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.449032 0.000000 1.479191 1.476150 0.000000 1.487631 2.919627 2.549372 0.000000 2.891258 1.483943 2.490825 2.551822 0.000000 2.492236 2.457259 2.928011 1.547680 1.540647 0.000000 2.403920 2.404474 1.541593 3.780225 3.766757 4.170701 0.000000 2.501536 2.487045 1.545625 3.279670 3.137634 3.811272 2.548046 0.000000 2.917362 2.948220 2.594120 4.134493 4.210126 4.321217 1.542583 3.950402 0.000000 2.532191 3.863324 3.346154 1.544863 3.274362 2.592438 4.724817 3.369573 5.413320 0.000000 4.299242 2.402547 3.773112 3.929977 1.529662 2.567630 4.775383 4.438332 4.966440 4.679210 0.000000 4.342443 4.337498 3.955234 5.632677 5.681884 5.857376 2.557577 5.103855 1.543775 6.868722 6.306901 0.000000 2.025836 3.789333 3.370175 1.105676 3.478430 2.176388 4.333418 4.233801 4.389941 2.155987 4.707256 5.806360 0.000000 3.244398 2.129662 2.769318 2.820446 1.112243 2.186628 4.204102 2.826551 4.956548 2.984592 2.170336 6.405299 3.871375 0.000000 3.443622 3.424669 3.943089 2.184499 2.185988 1.107446 5.257050 4.608711 5.419216 2.727976 2.857089 6.950950 2.621034 2.524649 0.000000 2.811295 2.700032 3.294591 2.180067 2.156778 1.106195 4.209876 4.484860 3.957865 3.513738 2.751955 5.427926 2.395306 3.084893 1.792713 0.000000 3.360846 2.616016 2.148898 4.632910 4.073035 4.813207 1.107662 2.743549 2.182386 5.472301 4.865060 2.783713 5.305207 4.427472 5.871268 4.887362 0.000000 2.649802 3.362998 2.154561 4.127550 4.607656 4.852044 1.107534 2.730610 2.183863 4.880879 5.758491 2.809895 4.573809 4.902765 5.904223 4.966679 1.785127 0.000000 2.888184 2.744584 2.218526 3.150119 2.847295 3.551850 3.520133 1.102230 4.795984 2.868582 4.146739 6.065659 4.200146 2.184934 4.127942 4.429097 3.720130 3.783308 0.000000 3.438071 2.781639 2.177397 4.288362 3.629571 4.597576 2.718412 1.104121 4.190008 4.427422 4.672393 5.136966 5.255279 3.312267 5.407018 5.196905 2.451086 2.965789 1.784492 0.000000 2.677233 3.434057 2.179392 3.572055 4.073244 4.465849 2.852736 1.103569 4.274959 3.463866 5.459686 5.294186 4.366921 3.752886 5.239112 5.128892 3.198585 2.585442 1.786893 1.795890 0.000000 2.557668 3.349172 2.833240 3.672191 4.350064 4.063916 2.167495 4.248436 1.105235 5.019326 5.239311 2.187354 3.672540 5.118439 5.114296 3.627275 3.086949 2.513486 5.002811 4.733727 4.430078 0.000000 3.253804 2.564146 2.803452 4.188246 3.737094 3.967956 2.166379 4.239341 1.105590 5.556159 4.199022 2.187896 4.506893 4.627774 5.026635 3.465611 2.530537 3.086952 4.930743 4.421547 4.799984 1.775667 0.000000 2.988470 3.672449 3.316689 2.223097 2.982787 2.813556 4.808480 2.969484 5.699108 1.103795 4.331701 7.153917 3.098250 2.344379 2.899704 3.876947 5.362183 5.044515 2.169210 3.907880 3.238323 5.508551 5.763167 0.000000 2.670892 4.444242 3.575982 2.181955 4.147481 3.529242 4.768519 3.411275 5.557100 1.103640 5.624419 6.897688 2.548509 3.838628 3.789408 4.341647 5.565676 4.668717 3.091073 4.494750 3.145698 5.110596 5.906579 1.790453 0.000000 3.451024 4.705525 4.366089 2.179717 3.866963 2.935422 5.739451 4.451643 6.284241 1.106564 5.093233 7.760632 2.415522 3.596542 2.661686 3.800228 6.510485 5.922537 3.857873 5.487559 4.554740 5.794089 6.350627 1.785046 1.790284 0.000000 4.472974 2.646881 4.044587 4.214008 2.173703 2.813263 4.781601 5.009463 4.627401 5.241593 1.104415 5.880081 4.805796 3.090473 3.215593 2.540562 4.911573 5.823144 4.908146 5.243671 5.989743 4.882821 3.709846 5.086178 6.154050 5.638295 0.000000 4.874112 2.635967 4.034988 4.721929 2.175740 3.518545 4.908999 4.477279 5.254196 5.354188 1.103586 6.464862 5.595733 2.503340 3.862551 3.757904 4.748640 5.912246 4.216933 4.450326 5.565702 5.726396 4.485602 4.839500 6.228745 5.872318 1.788186 0.000000 4.972785 3.384257 4.639351 4.295507 2.180053 2.846079 5.771687 5.176916 5.962971 4.840759 1.105311 7.343370 5.008561 2.525274 2.690407 3.124857 5.918380 6.706389 4.690861 5.488477 6.160484 6.123978 5.208196 4.462161 5.880215 5.031554 1.795746 1.795089 0.000000 4.535566 4.973013 4.279312 5.925007 6.315439 6.407993 2.823033 5.247598 2.201136 7.035704 7.116650 1.107120 6.039350 6.932997 7.501522 6.074287 3.139202 2.622274 6.275118 5.314919 5.207515 2.556034 3.113873 7.373214 6.888996 7.955834 6.783471 7.288826 8.137760 0.000000 4.966292 4.481621 4.264217 6.260879 5.908929 6.346891 2.828498 5.247476 2.201315 7.433149 6.385185 1.107055 6.582745 6.580027 7.441078 5.976276 2.599720 3.186841 6.223915 5.046029 5.535361 3.113377 2.551776 7.570234 7.505527 8.373948 5.987852 6.355902 7.468538 1.786540 0.000000 4.991424 5.003183 4.784949 6.148024 6.238144 6.268103 3.523294 6.059299 2.200995 7.498227 6.724066 1.105787 6.173577 7.075153 7.320749 5.661946 3.804645 3.821449 6.964804 6.151140 6.278982 2.536615 2.542170 7.870040 7.580170 8.302586 6.135518 6.959496 7.720771 1.786806 1.786843 0.000000 1.1927958 0.6382893 0.5464457 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6078 LenP2D= 20542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.70D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.428968604889 -542.539170062480 -0.110201457591 -542.766979104833 -0.227809042354 -542.770737513417 -0.003758408584 -542.774371515477 -0.003634002059 -542.774416436603 -0.000044921126 -542.774423023902 -0.000006587299 -542.774448486976 -0.000025463074 -542.774448653389 -0.000000166413 -542.774448696522 -0.000000043133 -542.774448743110 -0.000000046588 -542.774448746249 -0.000000003139 -542.774448746436 -0.000000000187 -542.774448746431 0.000000000005 -542.774448746431 0.000000000000 -542.774448746 15 5.405440065289e+02 -2.901084889337e+03 9.998812824576e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.99256261e-01 4.30670046e-02 6.37973622e-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 8 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 0.022014024 0.016792224 -0.009328085 0.013536475 -0.020514747 0.005453344 0.008687424 0.004888871 0.008580822 -0.008501742 0.006272248 -0.013557743 -0.004193193 -0.004053883 -0.001108611 -0.002207234 -0.004572630 -0.009600135 0.000155295 0.000736534 0.002456497 -0.002123207 0.002753430 0.008824246 -0.004702342 -0.002740740 -0.004896600 -0.005687617 0.006960059 0.001765874 -0.002651886 -0.004148020 0.003343315 0.002429952 -0.001356496 -0.002828030 -0.009419056 -0.003433693 0.005157796 -0.005068591 -0.002425571 -0.002495869 -0.002987863 0.001545862 0.001271124 0.000949929 -0.001030826 0.003313143 -0.001132230 -0.000755988 0.000513805 -0.001426548 0.000486240 -0.000267535 -0.000174079 -0.001055195 0.002587281 0.003393133 -0.003759562 0.003543109 0.002731093 0.004748238 -0.000650316 0.001240069 0.000079999 0.002516198 0.001481683 0.002225363 0.001396812 -0.004347511 -0.001441734 -0.000145164 0.002177671 0.003425610 -0.000543959 -0.006484322 -0.000149569 -0.004625473 0.002324992 0.002191121 -0.004226269 -0.000229903 -0.000402058 0.004621731 -0.007520487 -0.001396864 -0.001772563 0.002707704 0.006845101 0.000441825 0.002386253 -0.003735261 0.005902026 0.002642116 -0.002978064 -0.005642600 0.022014024 0.005638469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.784537992918 -542.784562284180 -0.000024291262 -542.784562056543 0.000000227637 -542.784562363584 -0.000000307041 -542.784562367559 -0.000000003975 -542.784562368298 -0.000000000739 -542.784562368346 -0.000000000048 -542.784562368354 -0.000000000008 -542.784562368 8 5.399571816503e+02 -2.872139938775e+03 9.858344041353e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753478 -18.750571 -9.991223 -9.951244 -9.949680 -9.896436 -9.887651 -9.884490 -9.881461 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0.904908 0.920660 0.950688 0.955993 0.970072 0.974054 0.988570 1.002511 1.024218 1.035326 1.060183 1.061125 1.086262 1.096572 1.101131 1.108772 1.118520 1.138365 1.149871 1.162266 1.181034 1.196598 1.207476 1.261253 1.271031 1.287542 1.294927 1.301211 1.359158 1.459203 1.485113 1.769558 1.858067 22.442410 22.513999 22.550302 22.591864 22.618590 22.642107 22.657663 22.661794 22.671506 22.700968 41.572127 41.609966 29.116643 29.116906 15.962627 15.960695 15.960087 15.956159 15.956278 15.955893 15.955037 15.955980 15.958475 15.957771 2.295939 2.652905 1.448369 1.473292 1.524360 1.481354 1.396734 1.393869 1.520008 1.581016 1.317617 1.347325 1.457244 1.148360 1.295247 1.299723 0.997948 1.165690 1.116598 1.035869 1.050368 1.054963 1.139561 1.158429 1.200805 1.160879 1.324513 1.395446 1.280306 1.660096 1.250687 1.135819 1.723893 2.077834 2.380425 2.222548 2.176632 1.554865 1.499333 1.172848 1.144087 1.044523 1.591953 1.105602 1.375836 1.302550 1.084285 1.167922 1.365385 1.135248 1.429707 1.074685 1.120580 1.141860 1.252551 1.303176 0.915176 1.190098 1.215992 1.289404 1.369061 1.361749 1.290283 1.480023 1.485602 1.645402 1.295141 1.451344 1.483167 1.333598 1.368919 1.396695 1.691824 1.445949 1.716084 1.543691 2.161226 1.705461 1.708885 1.458819 2.206032 1.691283 1.968835 2.105796 2.053756 2.149042 2.548401 2.074330 2.060628 2.146828 1.633259 1.942580 2.225606 1.847149 1.965771 2.002093 1.888533 1.962190 2.445614 2.722891 2.801710 2.887012 2.969029 2.957003 2.967040 2.908665 2.928259 2.813802 2.985027 2.889682 3.007350 2.896888 2.813356 2.654881 2.764238 2.666128 2.606049 2.646378 2.607606 2.706416 2.767902 2.750228 2.708964 2.745690 2.722316 2.792171 2.849616 2.663080 2.828698 2.973549 3.005407 2.862012 2.968813 2.968285 5.340163 5.409506 57.414285 57.416649 57.410744 57.406511 57.390082 57.389331 57.386604 57.386928 57.383739 57.379340 105.841763 105.845183 5.399571816503D+02 PT1433.100S 2018-02-15T23:18:15.000+01:00 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 O 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 -0.265582 -0.277608 0.377661 -0.074385 -0.000665 -0.417105 -0.420150 -0.731706 -0.359168 -0.706266 -0.741476 -0.713463 0.221494 0.203572 0.201914 0.224776 0.193964 0.198320 0.201617 0.233861 0.233337 0.221081 0.221438 0.209945 0.238751 0.216786 0.231253 0.234529 0.206571 0.209832 0.210149 0.216723 0.00000 -9.89644 -9.88765 -9.88449 -9.88146 -9.87977 -9.86988 -9.86856 -0.95155 -0.89107 -0.74236 -0.69210 -0.67472 -0.66087 -0.62199 -0.60660 -0.55564 -0.54188 -0.50958 -0.47355 -0.44639 -0.42579 -0.40712 -0.39091 -0.38813 -0.38362 -0.38060 -0.36219 -0.35455 -0.34531 -0.34230 -0.33251 -0.32993 -0.31550 -0.31428 -0.30408 -0.29722 -0.28967 -0.27542 -0.26787 -0.26485 -0.24365 -0.20398 -0.19982 0.06381 0.06881 0.07416 0.09178 0.09767 0.10749 0.11729 0.12257 0.12801 0.13116 0.13841 0.14291 0.15152 0.15269 0.15719 0.16260 0.16478 0.17661 0.18684 0.19059 0.19325 0.19411 0.20141 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96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75348 -18.75057 -9.99122 -9.95124 -9.94968 -9.89644 -9.88765 -9.88449 -9.88146 -9.87977 -9.86988 -9.86856 -0.95155 -0.89107 -0.74236 -0.69210 -0.67472 -0.66087 -0.62199 -0.60660 -0.55564 -0.54188 -0.50958 -0.47355 -0.44639 -0.42579 -0.40712 -0.39091 -0.38813 -0.38362 -0.38060 -0.36219 -0.35455 -0.34531 -0.34230 -0.33251 -0.32993 -0.31550 -0.31428 -0.30408 -0.29722 -0.28967 -0.27542 -0.26787 -0.26485 -0.24365 -0.20398 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13238 0.85934 0.94097 0.92750 1.04903 1.22996 1.13218 0.28594 0.42206 0.30970 1.13241 0.85929 0.94230 0.94307 1.02160 1.05029 1.33407 0.24720 0.28359 0.47685 1.17468 0.81382 0.76752 0.43901 0.90638 0.70347 0.80330 0.01008 0.01639 0.00232 1.17449 0.81404 0.74482 0.55089 0.72390 0.89592 0.90540 0.04744 0.05885 0.14612 1.17446 0.81406 0.74453 0.52489 0.71783 0.91076 0.90743 0.03252 0.06576 0.10166 1.17427 0.81420 0.72635 0.61458 0.92013 0.87075 0.88372 0.20402 0.06520 0.12883 1.17429 0.81410 0.72744 0.63695 0.84735 0.92079 0.89709 0.05960 0.17908 0.14525 1.17423 0.81426 0.72679 0.68956 0.92185 0.92004 0.87928 0.21229 0.21165 0.15999 1.17428 0.81428 0.72370 0.60679 0.85788 0.92500 0.87737 0.04933 0.19267 0.14194 1.17425 0.81432 0.72704 0.68410 0.89576 0.90712 0.90853 0.18804 0.21090 0.18932 1.17423 0.81428 0.72604 0.69800 0.92129 0.86259 0.93264 0.21391 0.13599 0.24266 1.17427 0.81436 0.72478 0.68592 0.87022 0.91326 0.91421 0.14244 0.22984 0.23006 0.51945 0.25840 0.51855 0.29263 0.51059 0.29644 0.51081 0.26401 0.51109 0.29484 0.51132 0.29272 0.51384 0.28013 0.50887 0.26398 0.50791 0.26362 0.51225 0.26676 0.51239 0.26848 0.51360 0.27665 0.50830 0.25451 0.50912 0.27703 0.50844 0.26664 0.50889 0.25788 0.50909 0.28793 0.51124 0.28260 0.51126 0.28197 0.51154 0.27418 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 O 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 -0.289077 -0.290673 0.363042 -0.061859 0.006112 -0.402067 -0.401958 -0.709930 -0.363242 -0.699370 -0.721633 -0.699383 0.222156 0.188818 0.192973 0.225174 0.194067 0.195958 0.206025 0.227159 0.228460 0.220981 0.219135 0.209747 0.237187 0.213852 0.224925 0.233231 0.202981 0.206156 0.206769 0.214284 0.00000 -9.32594148e-01 6.15242758e-02 7.07318400e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3704 0.1564 0.1798 2.3824 -71.8424 -76.9516 -74.0039 0.5319 2.1203 1.5034 2.4236 -2.6857 0.2620 0.5319 2.1203 1.5034 -18.5738 1.4851 -3.5290 -4.7933 0.5565 -1.4237 -2.4700 0.8562 -0.8064 3.1946 -1998.0555 -863.7046 -505.8145 21.4152 25.0363 15.7860 -9.5364 14.1590 -20.4505 -465.5802 -405.7779 -227.0481 -10.0348 8.1713 -2.5060 0 -542.7845624 4.645E-9 2.236E-5 1.8019002,-1.9967233,0.1948231,0.3954554,1.5763994,1.1177754 C01 [X(C10H20O2)] -0.9325941 0.0615243 0.0707318 @ 0.000012786 0.000001063 0.000052963 -0.000011424 -0.000071551 0.000003811 0.000019169 0.000104208 -0.000050340 -0.000040270 -0.000046031 0.000052921 -0.000031052 0.000001592 -0.000009038 -0.000018241 -0.000001679 -0.000027230 0.000021169 -0.000042079 0.000009439 -0.000039056 -0.000006110 0.000032447 -0.000032861 -0.000006585 -0.000000075 0.000044128 -0.000006674 0.000010684 0.000025312 -0.000011033 0.000028778 0.000032692 0.000005904 -0.000014563 0.000000681 0.000013844 -0.000008796 0.000010560 0.000010950 -0.000003327 0.000002465 0.000003772 0.000015312 0.000006939 0.000027858 0.000008231 0.000020929 0.000001816 -0.000013371 -0.000001477 0.000001483 -0.000001951 0.000014609 -0.000009769 -0.000001285 0.000005663 -0.000001852 -0.000018159 0.000002914 -0.000013343 -0.000012881 0.000000020 0.000010403 -0.000007901 0.000008135 0.000011192 -0.000001688 0.000015088 0.000014400 0.000000495 -0.000007361 -0.000008399 -0.000003298 -0.000005869 -0.000003638 0.000006453 -0.000007695 0.000007906 0.000003603 -0.000016693 0.000004052 -0.000020754 -0.000000731 0.000009235 -0.000012518 -0.000009683 -0.000010987 -0.000004930 -0.000008456 0.000004927 -0.000017425 -0.000012390 0.000005126 0.000004393 152.1058 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,3,1,2/E:(2,3)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s3;s3;s7;s4;s5;s9;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000252576 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,3,1,2/E:(2,3)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s3;s3;s7;s4;s5;s9;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9621.inp" -scrdir="/scratch/" chk=000252576-Freq.chk nprocshared=4 mem=3GB #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 000252576 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000136 0.000039 0.029310 0.009704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.556330e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 803.5637702440 160 368 160 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 152.1058 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,3,1,2/E:(2,3)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s3;s3;s7;s4;s5;s9;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.449032 0.000000 1.479192 1.476150 0.000000 1.487631 2.919628 2.549373 0.000000 2.891257 1.483943 2.490826 2.551822 0.000000 2.492235 2.457259 2.928012 1.547680 1.540647 0.000000 2.403920 2.404474 1.541593 3.780226 3.766757 4.170701 0.000000 2.501536 2.487045 1.545626 3.279671 3.137634 3.811272 2.548046 0.000000 2.917363 2.948221 2.594120 4.134494 4.210127 4.321217 1.542583 3.950403 0.000000 2.532192 3.863323 3.346154 1.544863 3.274361 2.592438 4.724817 3.369572 5.413320 0.000000 4.299242 2.402548 3.773112 3.929977 1.529662 2.567629 4.775383 4.438333 4.966440 4.679210 0.000000 4.342443 4.337498 3.955234 5.632678 5.681884 5.857377 2.557578 5.103856 1.543775 6.868723 6.306901 0.000000 2.025835 3.789332 3.370175 1.105675 3.478429 2.176388 4.333418 4.233800 4.389941 2.155988 4.707255 5.806360 0.000000 3.244398 2.129662 2.769318 2.820447 1.112243 2.186628 4.204102 2.826551 4.956549 2.984592 2.170336 6.405299 3.871375 0.000000 3.443621 3.424670 3.943089 2.184499 2.185988 1.107447 5.257050 4.608711 5.419217 2.727975 2.857090 6.950951 2.621034 2.524650 0.000000 2.811294 2.700032 3.294591 2.180066 2.156778 1.106195 4.209877 4.484860 3.957865 3.513738 2.751955 5.427926 2.395305 3.084894 1.792713 0.000000 3.360846 2.616017 2.148898 4.632911 4.073036 4.813207 1.107662 2.743550 2.182386 5.472302 4.865060 2.783712 5.305207 4.427473 5.871269 4.887363 0.000000 2.649802 3.362998 2.154561 4.127550 4.607655 4.852044 1.107534 2.730610 2.183862 4.880879 5.758490 2.809896 4.573808 4.902765 5.904223 4.966679 1.785127 0.000000 2.888183 2.744584 2.218526 3.150119 2.847295 3.551850 3.520132 1.102229 4.795984 2.868582 4.146740 6.065659 4.200146 2.184935 4.127942 4.429097 3.720130 3.783307 0.000000 3.438071 2.781639 2.177397 4.288363 3.629571 4.597577 2.718412 1.104122 4.190008 4.427422 4.672394 5.136966 5.255279 3.312267 5.407018 5.196905 2.451086 2.965788 1.784491 0.000000 2.677234 3.434057 2.179392 3.572056 4.073245 4.465850 2.852736 1.103570 4.274959 3.463867 5.459687 5.294187 4.366920 3.752887 5.239113 5.128892 3.198586 2.585441 1.786893 1.795890 0.000000 2.557668 3.349172 2.833240 3.672192 4.350064 4.063917 2.167496 4.248437 1.105235 5.019327 5.239311 2.187354 3.672540 5.118439 5.114297 3.627276 3.086949 2.513486 5.002811 4.733727 4.430079 0.000000 3.253804 2.564146 2.803452 4.188247 3.737095 3.967956 2.166380 4.239341 1.105590 5.556159 4.199022 2.187897 4.506892 4.627774 5.026636 3.465612 2.530538 3.086952 4.930743 4.421547 4.799984 1.775667 0.000000 2.988469 3.672448 3.316689 2.223097 2.982787 2.813555 4.808480 2.969483 5.699108 1.103795 4.331700 7.153917 3.098250 2.344379 2.899704 3.876947 5.362183 5.044515 2.169209 3.907879 3.238323 5.508551 5.763167 0.000000 2.670892 4.444242 3.575982 2.181955 4.147481 3.529242 4.768519 3.411275 5.557100 1.103641 5.624420 6.897688 2.548509 3.838629 3.789408 4.341648 5.565677 4.668717 3.091073 4.494750 3.145698 5.110597 5.906580 1.790454 0.000000 3.451023 4.705524 4.366089 2.179716 3.866962 2.935422 5.739450 4.451642 6.284241 1.106564 5.093233 7.760632 2.415522 3.596542 2.661685 3.800228 6.510485 5.922537 3.857873 5.487559 4.554740 5.794089 6.350627 1.785046 1.790284 0.000000 4.472973 2.646882 4.044587 4.214008 2.173704 2.813263 4.781601 5.009463 4.627401 5.241593 1.104415 5.880082 4.805795 3.090473 3.215593 2.540562 4.911573 5.823144 4.908146 5.243672 5.989744 4.882821 3.709846 5.086178 6.154050 5.638295 0.000000 4.874111 2.635967 4.034987 4.721930 2.175740 3.518545 4.908998 4.477279 5.254196 5.354187 1.103587 6.464862 5.595732 2.503340 3.862552 3.757904 4.748640 5.912245 4.216933 4.450327 5.565703 5.726396 4.485602 4.839500 6.228746 5.872318 1.788187 0.000000 4.972785 3.384258 4.639351 4.295507 2.180053 2.846079 5.771688 5.176916 5.962972 4.840759 1.105312 7.343370 5.008561 2.525274 2.690408 3.124858 5.918381 6.706389 4.690862 5.488478 6.160485 6.123979 5.208197 4.462161 5.880216 5.031554 1.795746 1.795089 0.000000 4.535567 4.973014 4.279313 5.925007 6.315440 6.407994 2.823034 5.247599 2.201136 7.035705 7.116650 1.107120 6.039350 6.932998 7.501523 6.074287 3.139203 2.622275 6.275119 5.314920 5.207515 2.556034 3.113873 7.373214 6.888997 7.955834 6.783471 7.288826 8.137761 0.000000 4.966293 4.481621 4.264217 6.260880 5.908930 6.346891 2.828498 5.247476 2.201314 7.433150 6.385185 1.107055 6.582744 6.580027 7.441079 5.976277 2.599720 3.186842 6.223915 5.046030 5.535362 3.113377 2.551776 7.570234 7.505528 8.373948 5.987852 6.355901 7.468538 1.786541 0.000000 4.991424 5.003183 4.784949 6.148024 6.238144 6.268103 3.523294 6.059299 2.200995 7.498227 6.724066 1.105787 6.173576 7.075153 7.320749 5.661946 3.804645 3.821449 6.964804 6.151140 6.278982 2.536614 2.542170 7.870039 7.580170 8.302585 6.135517 6.959496 7.720772 1.786806 1.786843 0.000000 C10H20O2 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 0 152.1058 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,3,1,2/E:(2,3)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s3;s3;s7;s4;s5;s9;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1927958 0.6382892 0.5464457 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= 6328 NPrTT= 31188 LenC2= 6078 LenP2D= 20542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.70D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.451520450994 -542.554550797990 -0.103030346996 -542.774396492471 -0.219845694481 -542.779807220743 -0.005410728272 -542.784263933797 -0.004456713054 -542.784327983565 -0.000064049769 -542.784334656364 -0.000006672798 -542.784520196858 -0.000185540494 -542.784520515739 -0.000000318881 -542.784520549223 -0.000000033484 -542.784520668448 -0.000000119225 -542.784520673821 -0.000000005373 -542.784520673955 -0.000000000134 -542.784520673975 -0.000000000020 -542.784520673973 0.000000000002 -542.784520674 15 5.399573846233e+02 -2.872140246953e+03 9.858345714117e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 402653184 MDV= 319601939 LenX= 319601939 LenY= 319575898 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049470. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 9.98D+01 1.90D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 1.41D+01 4.72D-01. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 2.59D-02 1.79D-02. 95 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 3.95D-06 1.86D-04. 38 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 1.42D-10 9.43D-07. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 5.42D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 424 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.511 0.476 111.026 -3.627 -1.157 103.778 181.970 2.855 172.637 -6.379 3.123 168.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1419.800S 2018-02-15T23:24:31.000+01:00 -18.75346 -18.75055 -9.99121 -9.95124 -9.94969 -9.89644 -9.88766 -9.88450 -9.88146 -9.87976 -9.86988 -9.86856 -0.95154 -0.89107 -0.74237 -0.69210 -0.67473 -0.66087 -0.62200 -0.60659 -0.55564 -0.54188 -0.50958 -0.47355 -0.44639 -0.42578 -0.40712 -0.39090 -0.38812 -0.38362 -0.38060 -0.36219 -0.35456 -0.34531 -0.34230 -0.33251 -0.32993 -0.31550 -0.31428 -0.30408 -0.29722 -0.28967 -0.27541 -0.26787 -0.26485 -0.24365 -0.20397 -0.19980 0.06381 0.06882 0.07416 0.09178 0.09768 0.10749 0.11729 0.12257 0.12801 0.13117 0.13840 0.14292 0.15152 0.15270 0.15719 0.16260 0.16479 0.17661 0.18684 0.19058 0.19325 0.19410 0.20141 0.20702 0.21175 0.21612 0.22185 0.22542 0.24058 0.25070 0.25577 0.26263 0.26955 0.27649 0.28025 0.28920 0.29784 0.30423 0.32308 0.32862 0.34448 0.35232 0.35702 0.36186 0.36771 0.37862 0.39549 0.40196 0.41405 0.42434 0.43689 0.45401 0.46455 0.47244 0.48476 0.49774 0.51937 0.52978 0.55624 0.61197 0.65000 0.67281 0.74838 0.82380 0.83414 0.87768 0.88488 0.90492 0.92067 0.95070 0.95600 0.97007 0.97405 0.98858 1.00250 1.02422 1.03533 1.06018 1.06113 1.08626 1.09657 1.10113 1.10877 1.11851 1.13837 1.14988 1.16227 1.18103 1.19660 1.20747 1.26125 1.27103 1.28756 1.29493 1.30122 1.35916 1.45920 1.48512 1.76957 1.85811 22.44241 22.51400 22.55030 22.59187 22.61859 22.64210 22.65767 22.66179 22.67151 22.70097 41.57215 41.60999 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 O 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 -0.289267 -0.290790 0.363562 -0.061842 0.005941 -0.401994 -0.401976 -0.710021 -0.363228 -0.699508 -0.721654 -0.699392 0.222157 0.188868 0.192978 0.225151 0.194057 0.195948 0.206040 0.227159 0.228460 0.220964 0.219113 0.209777 0.237230 0.213879 0.224943 0.233240 0.202988 0.206156 0.206771 0.214288 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.289267 -0.290790 0.363562 0.160315 0.194809 0.016135 -0.011970 -0.048362 0.076850 -0.038622 -0.060483 -0.072177 0.00000 9.34654338e-01 -4.42804394e-02 5.63959766e-02 1.26510862e+02 4.76286267e-01 1.11026471e+02 -3.62658420e+00 -1.15707768e+00 1.03778205e+02 -18.5836 -12.8855 0.0002 0.0006 0.0008 17.1070 53.0558 75.2011 84.8521 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.8530 75.1289 84.7989 123.8717 130.0567 171.1170 192.3512 198.1368 225.6368 246.6243 257.7230 265.9513 310.9763 316.5543 349.4492 383.2205 394.9544 442.3654 467.1192 526.6637 563.8821 647.3887 697.6759 735.8280 768.2286 808.6053 858.1816 870.9384 879.6314 891.8730 916.5858 932.2453 947.1016 986.0518 1023.7205 1032.4281 1038.7545 1081.7194 1094.1613 1126.5150 1132.5049 1138.2643 1146.9246 1166.0894 1229.0164 1235.5588 1239.2991 1277.7139 1291.0139 1293.5471 1316.2131 1325.0689 1348.5880 1357.7199 1366.0418 1374.0279 1382.6744 1385.7771 1386.4057 1434.6581 1442.3414 1457.9247 1458.9262 1462.2078 1475.4256 1476.1245 1477.3884 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