Gaussian 09 GINC-KIMIK2027 CBGUSER 000207931 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 201.0790095999999 0 1 AuxInfo=1/0/N:14,12,8,9,10,7,13,11,1,2,3,4,5,6/E:(3,4,5)(9,10,11)(12,13,14)/rA:25FFFOOOCCCCCCCCHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s6s7;s4s5s6;s7;s1s2s3s11;s12;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31678.inp" -scrdir="/scratch/" chk=000207931.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 000207931 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 19 19 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1 1 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 12 14 14 14 13 13 13 8 11 9 11 10 11 8 9 10 12 15 16 17 18 19 20 13 14 21 22 23 24 25 1.3362 1.3362 1.3362 1.4599 1.4148 1.4617 1.4136 1.4617 1.4136 1.5496 1.5461 1.5461 1.531 1.1027 1.1027 1.1028 1.1023 1.1023 1.1028 1.5491 1.5247 1.1107 1.1107 1.0965 1.0965 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 8 8 8 9 9 10 4 4 4 7 7 15 5 5 5 7 7 17 6 6 6 7 7 19 4 4 4 5 5 6 7 7 7 14 14 21 1 1 1 2 2 3 12 12 12 23 23 24 4 5 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 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 9 10 12 10 12 12 7 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 5 6 13 6 13 13 14 21 22 21 22 22 2 3 11 3 11 11 23 24 25 24 25 25 112.5263 112.6754 112.6749 106.3288 106.3301 111.0253 106.5347 113.0733 113.0666 108.8275 104.792 104.8026 113.5196 113.5151 110.6133 108.6847 104.6938 104.9062 113.5302 113.5533 110.6899 108.6849 104.895 104.7058 113.5582 113.5238 110.6907 109.9042 109.9036 108.9335 110.1103 108.9808 108.9804 113.9214 109.2838 109.2817 109.3001 109.2981 105.4077 105.3123 105.3115 113.3672 105.3123 113.3608 113.3674 112.2681 112.2653 110.7659 107.4895 106.8689 106.8711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 11 11 11 9 9 9 11 11 11 10 10 10 9 9 9 10 10 10 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 9 9 9 12 12 12 8 8 8 9 9 9 10 10 10 4 4 4 5 5 5 6 6 6 7 7 7 21 21 21 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 11 11 11 9 9 9 11 11 11 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 15 16 5 6 13 7 17 18 4 6 13 7 19 20 4 5 13 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 14 21 22 14 21 22 14 21 22 1 2 3 1 2 3 1 2 3 23 24 25 23 24 25 23 24 25 -0.0613 -121.8043 121.6822 60.7036 -60.6286 -179.9621 0.0286 -121.5976 121.8011 -60.7681 60.4402 179.9265 -0.1559 -121.9279 121.4695 60.8474 -60.3613 -179.8478 -56.5947 59.6738 -172.8735 56.6626 172.9311 -59.6162 -179.9697 -63.7013 63.7514 56.5305 172.5902 -59.8065 -56.5859 59.4738 -172.9229 178.6149 -65.3254 62.2779 -56.4578 59.8682 -172.5288 56.6578 172.9838 -59.4132 -178.5389 -62.2129 65.3901 179.9878 57.4221 -57.4507 60.573 -61.9927 -176.8655 -60.6003 176.834 61.9612 60.0467 -179.9546 -59.9558 179.9543 -60.047 59.9518 -59.86 60.1387 -179.8625 -60.5895 60.6466 -179.9709 61.9673 -176.7966 -57.4142 176.858 -61.9059 57.4765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5298 LenP2D= 18389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.48D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00356 0.00440 0.00682 0.01031 0.01040 0.03276 0.03972 0.03975 0.04167 0.04768 0.05018 0.05225 0.05370 0.05572 0.05649 0.05709 0.05719 0.07546 0.07566 0.08303 0.08312 0.08723 0.08873 0.10987 0.11009 0.11103 0.11254 0.11449 0.11467 0.11956 0.11956 0.12581 0.14206 0.15862 0.16000 0.16002 0.19499 0.19539 0.21892 0.22521 0.25000 0.25001 0.26581 0.26773 0.27281 0.29376 0.29919 0.32211 0.32327 0.32525 0.32527 0.33097 0.33373 0.33374 0.33381 0.33403 0.33431 0.33839 0.33875 0.34012 0.34074 0.36542 0.40887 0.40968 0.41008 0.54280 0.58062 0.58062 RFO step: Lambda=-8.00881499D-06. 1 2 0.00113719 0.00000099 0.00000152 0.00000126 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 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 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 2.65294 2.65313 2.65296 2.82438 2.73818 2.82922 2.73835 2.82915 2.73830 2.93602 2.93152 2.93151 2.92690 2.08989 2.08992 2.08615 2.08972 2.08970 2.08620 2.92910 2.92212 2.09545 2.09555 2.08781 2.08771 2.08679 1.90705 1.91568 1.91562 1.86724 1.86788 1.91691 1.87089 1.96760 1.96785 1.91826 1.87298 1.87322 1.94207 1.94232 1.91244 1.90879 1.86419 1.87383 1.95529 1.94392 1.91431 1.90887 1.87371 1.86426 1.94452 1.95474 1.91423 1.94532 1.94515 1.87342 1.94738 1.87424 1.87384 2.02030 1.88814 1.88803 1.90409 1.90358 1.85248 1.87729 1.87710 1.94263 1.87737 1.94348 1.94269 1.95576 1.95517 1.91829 1.88454 1.87307 1.87326 -0.00149 -2.11571 2.11319 1.09498 -1.09329 -3.14045 0.00102 -2.11841 2.11251 -1.09828 1.08875 3.13765 -0.00579 -2.11797 2.11306 1.10131 -1.08581 -3.13496 -0.99972 1.07249 -3.07238 1.00096 3.07316 -1.07170 -3.14062 -1.06842 1.06991 0.99580 3.05919 -1.07255 -1.00285 1.06054 -3.07120 3.10478 -1.11501 1.03643 -0.99253 1.07609 -3.05571 1.00569 3.07431 -1.05750 -3.10210 -1.03348 1.11790 -3.13846 1.00256 -0.99704 1.06435 -1.07782 -3.07742 -1.05712 3.08390 1.08430 1.04760 -3.14098 -1.04624 3.14125 -1.04734 1.04741 -1.04563 1.04897 -3.13947 -1.06098 1.06031 3.14118 1.07275 -3.08915 -1.00828 3.08903 -1.07287 1.00801 0.00010 0.00008 0.00010 0.00066 -0.00011 0.00076 -0.00010 0.00076 -0.00010 -0.00034 -0.00049 -0.00049 0.00034 -0.00009 -0.00009 -0.00005 -0.00010 -0.00011 -0.00005 -0.00047 0.00004 -0.00004 -0.00005 -0.00013 -0.00013 -0.00007 0.00018 0.00017 0.00017 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00005 -0.00005 -0.00004 0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00006 0.00002 0.00004 -0.00001 0.00005 -0.00008 -0.00004 0.00005 0.00002 -0.00001 -0.00020 -0.00021 0.00024 -0.00021 0.00021 0.00022 -0.00011 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00013 -0.00013 0.00012 -0.00013 0.00012 0.00012 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00029 0.00030 0.00000 -0.00001 -0.00004 0.00002 0.00029 -0.00030 -0.00002 -0.00001 -0.00005 0.00002 -0.00028 0.00031 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00018 0.00018 0.00018 -0.00006 0.00004 -0.00002 0.00005 -0.00002 0.00005 -0.00011 -0.00018 -0.00018 0.00010 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00079 -0.00004 -0.00001 -0.00001 -0.00008 -0.00008 -0.00006 -0.00010 -0.00008 -0.00008 0.00009 0.00009 -0.00017 0.00014 -0.00007 -0.00006 -0.00003 -0.00045 -0.00044 0.00032 0.00032 0.00023 -0.00007 -0.00046 -0.00044 0.00032 0.00034 0.00024 -0.00007 -0.00045 -0.00045 0.00034 0.00032 0.00024 0.00003 0.00003 -0.00002 0.00006 -0.00006 -0.00005 -0.00002 0.00001 0.00002 -0.00006 -0.00005 0.00013 0.00012 0.00012 -0.00011 0.00012 -0.00010 -0.00012 -0.00004 -0.00004 -0.00012 0.00007 0.00007 0.00007 -0.00003 -0.00013 0.00007 0.00008 -0.00005 0.00001 -0.00003 -0.00011 0.00007 -0.00006 0.00005 -0.00002 -0.00005 -0.00016 0.00002 0.00012 0.00001 0.00007 -0.00011 -0.00048 0.00026 0.00013 -0.00024 0.00050 0.00002 -0.00035 0.00039 0.00012 -0.00029 0.00050 -0.00010 -0.00051 0.00029 -0.00008 -0.00049 0.00030 -0.00006 -0.00045 0.00034 0.00015 -0.00024 0.00055 0.00012 -0.00027 0.00053 0.00009 0.00017 0.00001 0.00014 0.00022 0.00007 0.00005 0.00014 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00006 -0.00003 -0.00005 0.00003 0.00006 0.00004 0.00067 0.00063 0.00068 0.00205 0.00010 0.00242 0.00022 0.00243 0.00022 -0.00161 -0.00228 -0.00230 0.00140 -0.00027 -0.00027 -0.00017 -0.00031 -0.00032 -0.00017 -0.00236 0.00024 -0.00016 -0.00017 -0.00042 -0.00041 -0.00022 0.00135 0.00154 0.00153 0.00000 0.00009 -0.00009 0.00001 -0.00009 0.00010 0.00039 -0.00058 -0.00053 0.00023 0.00029 0.00014 0.00015 -0.00064 -0.00076 0.00048 0.00053 0.00014 0.00015 -0.00085 -0.00055 0.00060 0.00042 0.00013 -0.00159 -0.00166 0.00195 -0.00154 0.00161 0.00165 -0.00059 -0.00005 0.00005 0.00003 0.00009 0.00057 -0.00048 -0.00047 0.00044 -0.00047 0.00047 0.00043 -0.00025 -0.00020 -0.00012 0.00020 0.00023 0.00018 -0.00090 -0.00105 -0.00064 -0.00172 0.00278 0.00053 -0.00078 -0.00105 -0.00051 0.00259 -0.00198 0.00014 -0.00136 -0.00165 -0.00109 -0.00125 0.00329 0.00119 0.00047 0.00014 0.00070 0.00052 0.00019 0.00075 0.00064 0.00031 0.00086 0.00032 -0.00008 0.00084 0.00022 -0.00019 0.00074 0.00015 -0.00026 0.00066 0.00099 0.00039 0.00131 0.00103 0.00043 0.00135 0.00099 0.00039 0.00131 0.00109 0.00150 0.00084 0.00122 0.00163 0.00096 0.00120 0.00161 0.00094 0.00009 0.00009 0.00010 0.00015 0.00015 0.00015 0.00010 0.00010 0.00011 0.00049 0.00043 0.00044 0.00003 -0.00003 -0.00002 0.00077 0.00071 0.00072 0.00085 0.00081 0.00086 0.00199 0.00014 0.00241 0.00027 0.00241 0.00027 -0.00173 -0.00246 -0.00248 0.00150 -0.00028 -0.00027 -0.00018 -0.00032 -0.00033 -0.00018 -0.00315 0.00020 -0.00016 -0.00018 -0.00050 -0.00050 -0.00028 0.00125 0.00147 0.00146 0.00008 0.00018 -0.00027 0.00014 -0.00015 0.00004 0.00036 -0.00103 -0.00097 0.00055 0.00062 0.00036 0.00008 -0.00109 -0.00120 0.00080 0.00086 0.00037 0.00008 -0.00130 -0.00100 0.00093 0.00074 0.00037 -0.00156 -0.00164 0.00193 -0.00148 0.00155 0.00160 -0.00061 -0.00005 0.00007 -0.00002 0.00003 0.00069 -0.00036 -0.00034 0.00032 -0.00036 0.00037 0.00031 -0.00029 -0.00023 -0.00024 0.00027 0.00030 0.00024 -0.00093 -0.00117 -0.00057 -0.00164 0.00273 0.00054 -0.00081 -0.00116 -0.00044 0.00253 -0.00193 0.00012 -0.00141 -0.00181 -0.00107 -0.00113 0.00329 0.00126 0.00037 -0.00034 0.00096 0.00066 -0.00005 0.00125 0.00066 -0.00004 0.00125 0.00044 -0.00038 0.00134 0.00012 -0.00069 0.00102 0.00007 -0.00075 0.00097 0.00092 -0.00006 0.00166 0.00117 0.00019 0.00190 0.00111 0.00012 0.00184 0.00118 0.00167 0.00085 0.00135 0.00185 0.00103 0.00125 0.00174 0.00092 0.00009 0.00009 0.00009 0.00014 0.00015 0.00015 0.00010 0.00011 0.00011 0.00048 0.00046 0.00045 -0.00003 -0.00006 -0.00006 0.00080 0.00077 0.00077 2.65379 2.65394 2.65382 2.82637 2.73832 2.83162 2.73862 2.83156 2.73857 2.93429 2.92906 2.92902 2.92840 2.08962 2.08965 2.08597 2.08940 2.08937 2.08602 2.92594 2.92233 2.09529 2.09537 2.08731 2.08721 2.08651 1.90830 1.91715 1.91708 1.86732 1.86806 1.91664 1.87103 1.96745 1.96789 1.91861 1.87195 1.87225 1.94262 1.94294 1.91280 1.90887 1.86310 1.87263 1.95609 1.94478 1.91469 1.90896 1.87241 1.86326 1.94545 1.95548 1.91460 1.94376 1.94352 1.87535 1.94590 1.87580 1.87543 2.01969 1.88810 1.88810 1.90406 1.90362 1.85317 1.87693 1.87676 1.94296 1.87701 1.94385 1.94300 1.95548 1.95493 1.91805 1.88482 1.87337 1.87351 -0.00242 -2.11688 2.11262 1.09334 -1.09056 -3.13991 0.00021 -2.11957 2.11207 -1.09575 1.08681 3.13777 -0.00720 -2.11978 2.11199 1.10019 -1.08252 -3.13369 -0.99935 1.07215 -3.07142 1.00161 3.07311 -1.07046 -3.13996 -1.06846 1.07116 0.99624 3.05881 -1.07121 -1.00273 1.05985 -3.07018 3.10485 -1.11576 1.03741 -0.99161 1.07603 -3.05406 1.00686 3.07450 -1.05559 -3.10099 -1.03336 1.11974 -3.13728 1.00423 -0.99619 1.06571 -1.07597 -3.07639 -1.05587 3.08565 1.08522 1.04768 -3.14089 -1.04615 3.14139 -1.04719 1.04756 -1.04553 1.04908 -3.13936 -1.06050 1.06076 -3.14155 1.07271 -3.08921 -1.00834 3.08983 -1.07210 1.00877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000763 0.000158 0.004891 0.001137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.349635e-06 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 1 2 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 12 14 14 14 13 13 13 8 11 9 11 10 11 8 9 10 12 15 16 17 18 19 20 13 14 21 22 23 24 25 1.4039 1.404 1.4039 1.4946 1.449 1.4972 1.4491 1.4971 1.449 1.5537 1.5513 1.5513 1.5488 1.1059 1.1059 1.1039 1.1058 1.1058 1.104 1.55 1.5463 1.1089 1.1089 1.1048 1.1048 1.1043 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 8 9 10 8 8 8 9 9 10 4 4 4 7 7 15 5 5 5 7 7 17 6 6 6 7 7 19 4 4 4 5 5 6 7 7 7 14 14 21 1 1 1 2 2 3 12 12 12 23 23 24 4 5 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 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 9 10 12 10 12 12 7 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 5 6 13 6 13 13 14 21 22 21 22 22 2 3 11 3 11 11 23 24 25 24 25 25 109.2659 109.7604 109.7572 106.9849 107.0215 109.8306 107.194 112.7351 112.7496 109.908 107.3136 107.3276 111.2727 111.287 109.5745 109.3658 106.8102 107.3625 112.0297 111.3783 109.682 109.3703 107.3558 106.814 111.4126 111.9982 109.6774 111.4586 111.4491 107.3392 111.5768 107.3863 107.3629 115.7548 108.1827 108.176 109.0961 109.0673 106.1392 107.5607 107.5502 111.3047 107.5652 111.3532 111.3081 112.0569 112.023 109.9099 107.9765 107.3192 107.3299 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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 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 11 11 11 8 8 8 11 11 11 9 9 9 11 11 11 10 10 10 9 9 9 10 10 10 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 9 9 9 12 12 12 8 8 8 9 9 9 10 10 10 4 4 4 5 5 5 6 6 6 7 7 7 21 21 21 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 8 8 11 11 11 9 9 9 11 11 11 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 15 16 5 6 13 7 17 18 4 6 13 7 19 20 4 5 13 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 14 21 22 14 21 22 14 21 22 1 2 3 1 2 3 1 2 3 23 24 25 23 24 25 23 24 -0.0853 -121.2214 121.0766 62.7377 -62.6406 -179.9346 0.0584 -121.3757 121.0377 -62.9268 62.3806 179.7741 -0.3317 -121.3508 121.0693 63.1005 -62.2121 -179.6198 -57.2795 61.4489 -176.0343 57.3506 176.0791 -61.4041 -179.9441 -61.2157 61.3011 57.055 175.2785 -61.4528 -57.4591 60.7644 -175.9668 177.8911 -63.8854 59.3833 -56.8679 61.6554 -175.0796 57.6216 176.1448 -60.5901 -177.7374 -59.2141 64.051 -179.8205 57.4423 -57.1264 60.9829 -61.7543 -176.323 -60.5683 176.6946 62.1259 60.023 -179.9651 -59.9452 179.9801 -60.008 60.012 -59.9104 60.1015 -179.8785 -60.7895 60.751 -180.0234 61.464 -176.9955 -57.7699 176.9885 -61.4709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 201.0790095999999 AuxInfo=1/0/N:14,12,8,9,10,7,13,11,1,2,3,4,5,6/E:(3,4,5)(9,10,11)(12,13,14)/rA:25FFFOOOCCCCCCCCHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s6s7;s4s5s6;s7;s1s2s3s11;s12;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.124604 0.000000 2.124591 2.124604 0.000000 2.845837 3.608439 2.845046 0.000000 3.607896 2.845967 2.845250 2.315593 0.000000 2.844444 2.846761 3.607896 2.315589 2.317511 0.000000 4.747744 4.746595 4.747747 2.447961 2.444346 2.444359 0.000000 4.213931 4.797630 4.213811 1.459871 2.803571 2.802835 1.549577 0.000000 4.800326 4.216067 4.216464 2.807511 1.461698 2.807467 1.546066 2.477627 0.000000 4.216339 4.216165 4.800321 2.808266 2.806694 1.461694 1.546080 2.477659 2.478154 0.000000 2.413981 2.413895 2.413983 1.414849 1.413625 1.413629 2.507085 2.390739 2.393333 2.393327 0.000000 6.235190 6.245290 6.235227 3.808622 3.825638 3.825570 1.530993 2.539186 2.567015 2.566928 4.037772 0.000000 1.336212 1.336214 1.336212 2.413294 2.413029 2.413027 4.056226 3.748603 3.751234 3.751224 1.549141 5.586872 0.000000 7.125548 6.769588 7.125563 5.009004 4.437363 4.437910 2.561561 3.922281 3.099750 3.099894 4.878291 1.524676 6.381792 0.000000 4.879673 5.410216 4.467455 2.041885 3.180640 3.783124 2.231828 1.102742 2.754285 3.475471 3.086686 2.868865 4.315932 4.293932 0.000000 4.466649 5.409476 4.878857 2.042026 3.783293 3.178654 2.231774 1.102744 3.475360 2.753780 3.085985 2.869195 4.315138 4.294263 1.813374 0.000000 5.409402 4.465556 4.878895 3.786009 2.042176 3.182892 2.228872 3.475897 1.102800 2.753883 3.086244 2.916570 4.314915 2.871685 3.816957 4.384799 0.000000 5.413648 4.882563 4.471501 3.184814 2.044633 3.786863 2.228758 2.754647 1.102286 3.475396 3.089562 2.893276 4.319390 3.526046 2.571633 3.815951 1.813883 0.000000 4.472326 4.883364 5.414410 3.186848 3.786672 2.044476 2.228827 2.755262 3.475478 1.102281 3.090277 2.892742 4.320195 3.525528 3.816329 2.571725 3.814820 4.383760 0.000000 4.878071 4.464707 5.408624 3.786172 3.180823 2.042332 2.228806 3.475818 2.753296 1.102799 3.085512 2.916870 4.314090 2.872316 4.384792 3.816675 2.568884 3.814478 1.813886 0.000000 6.755982 6.782425 6.472226 4.095038 4.141641 4.609280 2.168109 2.753018 2.826720 3.516853 4.519664 1.110684 6.035778 2.162792 2.631406 3.182929 3.299698 2.710172 3.884229 3.928007 0.000000 6.472065 6.782286 6.755955 4.095470 4.609307 4.140927 2.168089 2.753219 3.516911 2.826322 4.519572 1.110694 6.035672 2.162773 3.182710 2.632000 3.927711 3.884729 2.709228 3.299848 1.767138 0.000000 7.243333 6.593607 6.979242 5.209642 4.163386 4.630136 2.855185 4.282327 2.801375 3.497199 4.901428 2.189506 6.333139 1.096486 4.539094 4.879721 2.296059 3.115515 4.177763 3.133215 2.540122 3.094534 0.000000 6.979729 6.594284 7.243948 5.210399 4.629842 4.164527 2.855576 4.282681 3.497580 2.801975 4.901989 2.189473 6.333733 1.096487 4.879752 4.539468 3.133460 4.178647 3.115117 2.297420 3.094501 2.539660 1.768392 0.000000 8.152432 7.863554 8.152330 5.923960 5.480910 5.481513 3.509086 4.709664 4.095460 4.095834 5.919414 2.172233 7.440523 1.098383 4.959191 4.959822 3.881781 4.355143 4.354965 3.882775 2.489562 2.489932 1.762866 1.762892 0.000000 1.6862100 0.4331147 0.4262746 -18.78925 -10.15129 -10.08312 -9.97456 -9.97451 -9.97450 -9.95850 -9.93195 -9.90897 -1.23886 -1.13156 -1.13150 -1.06267 -0.95455 -0.95416 -0.80471 -0.72711 -0.67379 -0.65394 -0.65340 -0.61514 -0.57573 -0.55705 -0.53398 -0.53297 -0.50389 -0.50081 -0.45956 -0.44253 -0.43904 -0.43670 -0.41860 -0.39668 -0.39619 -0.39366 -0.38739 -0.37768 -0.37351 -0.35748 -0.35390 -0.35304 -0.34168 -0.33916 -0.33595 -0.31445 -0.30692 -0.30575 -0.24782 -0.24690 -0.21823 0.02183 0.02776 0.03082 0.05991 0.07140 0.08560 0.09257 0.09559 0.10101 0.10625 0.11166 0.12109 0.13615 0.14530 0.14960 0.15261 0.16085 0.17386 0.17714 0.18608 0.18717 0.19712 0.20855 0.21838 0.24066 0.24784 0.24927 0.25250 0.25969 0.29627 0.30555 0.31605 0.31971 0.32295 0.33460 0.34283 0.34814 0.34981 0.36401 0.38967 0.42022 0.43822 0.44789 0.47030 0.47782 0.49324 0.50180 0.51003 0.53618 0.56736 0.63397 0.71561 0.71619 0.76189 0.82481 0.82566 0.82734 0.83914 0.88298 0.88532 0.88582 0.89526 0.91682 0.91850 0.95103 0.97312 0.98288 0.98976 1.01278 1.03746 1.04396 1.05393 1.07380 1.07983 1.11610 1.12822 1.15335 1.17010 1.17627 1.17921 1.20353 1.21475 1.22311 1.28173 1.28306 1.34315 1.39920 1.77533 1.78575 1.91509 1.91683 1.97849 2.22032 22.29944 22.42915 22.50694 22.55067 22.55899 22.57127 22.62071 22.64641 41.55217 41.55477 41.64471 52.95818 52.95837 53.07871 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 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46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13096 0.86126 1.03047 0.89390 1.34519 1.37009 1.23102 0.43937 0.45742 0.35892 1.13096 0.86126 1.03043 0.89395 1.37841 1.15262 1.41531 0.46080 0.30446 0.49066 1.13096 0.86126 1.03047 0.89389 1.34517 1.36320 1.23793 0.43936 0.45245 0.36392 1.13229 0.85934 0.94025 0.89945 1.03086 1.05517 1.36540 0.25249 0.21037 0.46425 1.13229 0.85934 0.94056 0.89839 1.00462 1.30395 1.14228 0.22559 0.41926 0.28530 1.13229 0.85934 0.94056 0.89840 1.00457 1.29581 1.15047 0.22557 0.41291 0.29166 1.17428 0.81400 0.71971 0.51339 0.89427 0.85780 0.85702 0.05921 -0.04232 -0.01670 1.17441 0.81401 0.74495 0.62286 0.69066 0.91455 0.98619 0.05543 0.08905 0.22890 1.17439 0.81403 0.74447 0.62580 0.68953 0.97110 0.93377 0.05583 0.19582 0.12372 1.17439 0.81403 0.74447 0.62581 0.68949 0.96903 0.93589 0.05583 0.19135 0.12825 1.17453 0.81404 0.78262 0.37633 0.90175 0.77535 0.77433 0.09381 0.09304 0.09297 1.17425 0.81420 0.71975 0.66493 0.84860 0.89406 0.93108 0.09784 0.10796 0.20060 1.17461 0.81377 0.82755 0.18179 0.92725 0.72727 0.72566 0.11000 0.07428 0.07409 1.17419 0.81434 0.72320 0.69204 0.91634 0.88284 0.92916 0.21903 0.14627 0.22873 0.51547 0.25637 0.51547 0.25638 0.51631 0.25015 0.51583 0.25504 0.51582 0.25501 0.51632 0.25015 0.51153 0.27614 0.51153 0.27614 0.51497 0.25926 0.51498 0.25922 0.51233 0.25331 7.6362 -0.6085 0.0108 7.6604 -79.4486 -81.7072 -81.6654 -0.6955 0.0148 0.0008 1.4918 -0.7668 -0.7250 -0.6955 0.0148 0.0008 -7.8428 -2.1875 0.0802 -2.0916 -0.1485 -0.0172 -1.6361 -2.6643 -0.0716 0.0090 -2399.5364 -440.4326 -383.5238 -22.0648 0.4223 -22.1510 0.6920 0.5109 0.3525 -484.9055 -473.1460 -134.2661 0.2152 0.0942 -8.3858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0790095999999 AuxInfo=1/0/N:14,12,8,9,10,7,13,11,1,2,3,4,5,6/E:(3,4,5)(9,10,11)(12,13,14)/rA:25FFFOOOCCCCCCCCHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s6s7;s4s5s6;s7;s1s2s3s11;s12;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265255 0.000000 2.265027 2.265330 0.000000 2.832950 3.668163 2.832267 0.000000 3.668221 2.834694 2.833866 2.394913 0.000000 2.832352 2.835131 3.667983 2.394756 2.396646 0.000000 4.748353 4.745848 4.748693 2.495827 2.487629 2.487660 0.000000 4.215891 4.838151 4.216307 1.494600 2.859759 2.858571 1.553674 0.000000 4.846618 4.221004 4.223051 2.872471 1.497158 2.869043 1.551296 2.495709 0.000000 4.222822 4.220135 4.846536 2.873983 2.867231 1.497120 1.551287 2.496292 2.497153 0.000000 2.440207 2.440995 2.440266 1.448984 1.449072 1.449045 2.503468 2.400522 2.410029 2.409930 0.000000 6.245097 6.260513 6.245453 3.858832 3.882187 3.882276 1.548847 2.538805 2.581203 2.581413 4.051605 0.000000 1.403873 1.403978 1.403884 2.416774 2.417573 2.417189 4.053473 3.759577 3.767001 3.766669 1.550011 5.601547 0.000000 7.200835 6.832798 7.202507 5.114338 4.546274 4.544784 2.621337 3.961980 3.163480 3.159782 4.951579 1.546322 6.458529 0.000000 4.938890 5.492526 4.506104 2.107301 3.245654 3.854157 2.209922 1.105924 2.756906 3.480796 3.127503 2.809092 4.372518 4.269249 0.000000 4.504226 5.491295 4.938298 2.107496 3.854656 3.242920 2.210115 1.105940 3.480453 2.757464 3.126661 2.810012 4.371339 4.268154 1.807130 0.000000 5.491858 4.497798 4.933206 3.863801 2.101465 3.254079 2.215834 3.484064 1.103945 2.763615 3.129923 2.893926 4.368772 2.896062 3.800833 4.369637 0.000000 5.499305 4.943246 4.511905 3.256334 2.110085 3.862128 2.209081 2.757819 1.105830 3.481884 3.134777 2.849629 4.378546 3.522376 2.556422 3.797938 1.806618 0.000000 4.514104 4.943625 5.501723 3.261380 3.861922 2.109959 2.209500 2.760766 3.482225 1.105823 3.136758 2.849110 4.380362 3.514516 3.800237 2.559696 3.805360 4.365712 0.000000 4.931585 4.494291 5.489196 3.863793 3.248726 2.101497 2.215450 3.484175 2.761697 1.103968 3.127783 2.895042 4.366205 2.893053 4.369260 3.801995 2.568345 3.804223 1.806580 0.000000 6.746955 6.780496 6.442358 4.114507 4.169608 4.651877 2.168034 2.730297 2.819978 3.519877 4.509821 1.108865 6.025879 2.177753 2.539342 3.108679 3.261726 2.639214 3.836579 3.900031 0.000000 6.441790 6.781162 6.746123 4.113263 4.651679 4.170710 2.167983 2.727593 3.519553 2.823218 4.509721 1.108916 6.025671 2.177416 3.103338 2.537506 3.900778 3.834895 2.642193 3.268194 1.772819 0.000000 7.353111 6.672191 7.074708 5.335608 4.283274 4.755065 2.922227 4.337749 2.880206 3.567218 4.995029 2.212432 6.432235 1.104823 4.534368 4.875824 2.339331 3.129241 4.185687 3.167470 2.553869 3.112699 0.000000 7.070878 6.672131 7.353722 5.333664 4.756770 4.280644 2.921398 4.335104 3.572466 2.874990 4.994061 2.211965 6.431160 1.104767 4.874473 4.529218 3.175706 4.194254 3.116699 2.337654 3.112590 2.552968 1.787329 0.000000 8.211046 7.927871 8.212587 6.004533 5.584825 5.583569 3.557637 4.723553 4.155400 4.152668 5.981477 2.184845 7.507580 1.104280 4.898160 4.897498 3.914992 4.340002 4.333272 3.913512 2.497485 2.496965 1.779456 1.779533 0.000000 1.5918460 0.4265949 0.4202892 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5282 LenP2D= 18269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.71D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -835.409532060743 -835.449047647954 -0.039515587211 -835.658947033583 -0.209899385629 -835.663115036951 -0.004168003367 -835.665491249078 -0.002376212128 -835.665513109753 -0.000021860675 -835.665518135349 -0.000005025595 -835.665609949223 -0.000091813874 -835.665610285284 -0.000000336061 -835.665610296176 -0.000000010892 -835.665610387209 -0.000000091033 -835.665610389215 -0.000000002006 -835.665610389294 -0.000000000079 -835.665610389272 0.000000000022 -835.665610389 14 8.330836521174e+02 -4.118735154413e+03 1.374499790672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.00432649e+00 -2.39398333e-01 4.25740675e-03 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 9 9 9 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.014198646 -0.031795363 0.059531292 -0.004940037 0.068938033 -0.001255690 -0.014205637 -0.033972336 -0.058334119 -0.027029496 -0.022912126 0.000373369 -0.022197466 0.014590428 -0.022117976 -0.022238522 0.015318407 0.021623582 0.003345712 -0.004721209 0.000144420 0.001939134 -0.002171292 0.000015813 0.003341070 0.002606437 -0.002286239 0.003300817 0.002638654 0.002162433 0.006105005 -0.001568606 0.000000475 0.003950709 -0.008748899 0.000104512 0.032355247 -0.003026842 0.000057798 0.007483466 0.004972857 -0.000038371 0.008027847 -0.000404503 -0.000394219 0.008007937 -0.000423203 0.000429402 0.006453271 -0.001252674 -0.000211779 0.007736713 -0.001197153 -0.000133347 0.007751073 -0.001156388 0.000198353 0.006438129 -0.001215628 0.000233371 -0.001553239 0.000686352 0.000305432 -0.001551542 0.000658346 -0.000324147 -0.001044217 0.002601601 -0.004587124 -0.001095228 0.002718715 0.004478265 0.003817903 -0.001163609 0.000024492 0.068938033 0.016213184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.688330426392 -835.688355165639 -0.000024739247 -835.688356413010 -0.000001247372 -835.688363469553 -0.000007056543 -835.688363552661 -0.000000083108 -835.688363566501 -0.000000013839 -835.688363566979 -0.000000000478 -835.688363567037 -0.000000000058 -835.688363567064 -0.000000000027 -835.688363567 9 8.320374286403e+02 -4.084004504228e+03 1.357924830121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.300346 -24.300312 -24.300304 -18.798912 -18.798899 -18.798835 -10.154395 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0.839000 0.875566 0.881679 0.893408 0.896201 0.910041 0.913404 0.960704 0.965319 0.972154 0.976442 1.013664 1.030690 1.037040 1.049385 1.061626 1.075345 1.099202 1.117384 1.140619 1.151279 1.163518 1.176376 1.195632 1.207009 1.214424 1.281161 1.290753 1.315007 1.369835 1.752370 1.760152 1.900143 1.901021 1.970101 2.200827 22.294557 22.427565 22.505692 22.553416 22.554506 22.568653 22.617961 22.635273 41.533948 41.535892 41.626121 52.942854 52.943063 53.062959 37.166370 37.166351 37.166659 29.115541 29.115675 29.115559 15.964130 15.962079 15.957748 15.957754 15.957756 15.957678 15.957815 15.957246 3.275012 3.867248 3.867296 2.230039 2.686707 2.686942 1.485418 1.667922 1.997465 1.644229 1.632589 2.259047 1.736447 1.750057 2.349306 2.430097 1.906331 1.882864 1.934835 1.531214 1.326421 1.418733 1.146258 1.219330 2.422214 3.081396 2.129664 1.632304 1.616397 2.298131 3.229586 2.905008 1.532881 2.255989 3.519992 1.967007 1.755406 2.109371 2.285360 2.281283 2.546557 2.663092 2.885321 2.090016 2.435096 2.864236 2.147532 2.070451 2.670098 1.234272 1.617961 1.499836 1.429518 1.216694 1.900629 1.585721 2.012213 1.341594 1.597547 2.028401 2.008959 1.337251 2.258084 1.760054 1.732429 2.264901 2.082424 1.702245 1.748357 1.825029 1.963161 1.630355 1.809892 1.620291 1.493973 1.875506 1.813368 1.646622 1.828472 2.458567 2.830950 2.190724 1.662463 2.075364 1.884193 1.850094 1.198617 1.657832 2.533944 1.886214 2.012678 2.593803 2.973871 2.975466 2.738150 2.615758 3.023064 3.084116 3.026601 3.063263 3.013066 3.055262 3.080357 2.999323 3.045176 2.885812 2.962542 3.023239 3.062595 2.744748 3.210612 2.954808 3.092055 2.982579 2.886258 2.939798 2.752533 2.975603 3.279357 3.050226 3.197880 3.080157 2.725472 3.111967 3.013290 2.934356 3.167760 2.915121 5.369825 5.362392 6.344842 6.340170 5.642551 6.475727 57.399776 57.378791 57.418258 57.398708 57.396247 57.402929 57.392664 57.381009 105.840707 105.840531 105.844166 135.436570 135.436526 135.433031 8.320374286403D+02 PT566.800S 2017-11-13T01:50:55.000+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 F F F O O O C C C C C C C C H H H H H H H H H H H -0.118598 -0.118869 -0.118602 -0.209879 -0.211587 -0.211578 0.169360 -0.321009 -0.328475 -0.328545 0.121226 -0.453271 0.363718 -0.726157 0.228158 0.228148 0.233532 0.229131 0.229168 0.233535 0.212326 0.212338 0.225767 0.225805 0.234359 0.00000 -18.79883 -10.15440 -10.08588 -9.97694 -9.97638 -9.97637 -9.96177 -9.93688 -9.91539 -1.19052 -1.11117 -1.11116 -1.03982 -0.94329 -0.94290 -0.79985 -0.72167 -0.67517 -0.65028 -0.65005 -0.60788 -0.57482 -0.53991 -0.52200 -0.52082 -0.49284 -0.48999 -0.45186 -0.44271 -0.43449 -0.43253 -0.41916 -0.38990 -0.38637 -0.38468 -0.38248 -0.37497 -0.37010 -0.35631 -0.35282 -0.35197 -0.34277 -0.34059 -0.33823 -0.31615 -0.31040 -0.30994 -0.25251 -0.25189 -0.22500 0.00491 0.00738 0.01472 0.05030 0.05531 0.06019 0.06926 0.07504 0.09266 0.09541 0.09658 0.10771 0.11565 0.12324 0.13602 0.14438 0.15068 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.30035 -24.30031 -24.30030 -18.79891 -18.79890 -18.79883 -10.15440 -10.08588 -9.97694 -9.97638 -9.97637 -9.96177 -9.93688 -9.91539 -1.19052 -1.11117 -1.11116 -1.03982 -0.94329 -0.94290 -0.79985 -0.72167 -0.67517 -0.65028 -0.65005 -0.60788 -0.57482 -0.53991 -0.52200 -0.52082 -0.49284 -0.48999 -0.45186 -0.44271 -0.43449 -0.43253 -0.41916 -0.38990 -0.38637 -0.38468 -0.38248 -0.37497 -0.37010 -0.35631 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13104 0.86121 1.03327 0.90976 1.36069 1.35339 1.19406 0.45825 0.46440 0.37433 1.13104 0.86121 1.03324 0.90981 1.38919 1.10960 1.40933 0.47438 0.32653 0.49627 1.13104 0.86121 1.03327 0.90976 1.36045 1.34506 1.20263 0.45811 0.45970 0.37920 1.13243 0.85921 0.95017 0.91789 1.01400 1.02827 1.36146 0.26640 0.22462 0.45897 1.13243 0.85922 0.95014 0.91723 0.99297 1.29242 1.11769 0.24539 0.41658 0.29377 1.13243 0.85922 0.95015 0.91722 0.99276 1.28343 1.12691 0.24527 0.41052 0.29994 1.17431 0.81399 0.71921 0.52009 0.88439 0.85479 0.85430 0.06342 -0.02262 0.01383 1.17443 0.81403 0.74252 0.62972 0.68428 0.91098 0.98114 0.04924 0.09271 0.20825 1.17442 0.81404 0.74256 0.63052 0.68362 0.96671 0.92837 0.05144 0.18514 0.12249 1.17442 0.81404 0.74254 0.63077 0.68356 0.96453 0.93067 0.05143 0.18099 0.12670 1.17463 0.81400 0.78160 0.38935 0.88492 0.76456 0.76352 0.04501 0.09868 0.09986 1.17428 0.81419 0.71960 0.67047 0.83894 0.88962 0.93128 0.09416 0.11495 0.18865 1.17485 0.81370 0.81786 0.30407 0.89703 0.69513 0.69368 0.10681 0.07045 0.07025 1.17423 0.81436 0.72218 0.70123 0.90744 0.87757 0.92458 0.21065 0.15153 0.22850 0.51370 0.26581 0.51369 0.26576 0.51515 0.25642 0.51402 0.26473 0.51400 0.26459 0.51516 0.25633 0.51206 0.27718 0.51204 0.27722 0.51140 0.26568 0.51144 0.26547 0.50972 0.25757 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 F F F O O O C C C C C C C C H H H H H H H H H H H -0.140395 -0.140607 -0.140415 -0.213404 -0.217853 -0.217837 0.124282 -0.287309 -0.299311 -0.299655 0.183870 -0.436146 0.356178 -0.712273 0.220492 0.220548 0.228432 0.221257 0.221407 0.228508 0.210762 0.210747 0.222919 0.223091 0.232712 0.00000 3.15096880e+00 -2.26615846e-01 2.80052822e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0090 -0.5760 0.0071 8.0297 -78.8917 -82.2641 -82.2386 -0.7661 0.0148 0.0020 2.2397 -1.1326 -1.1071 -0.7661 0.0148 0.0020 0.7219 -1.6114 0.0297 0.7248 0.0691 -0.0279 1.2870 -2.3666 -0.0855 0.0080 -2418.0082 -456.9566 -402.3902 -27.4467 0.5551 -27.6231 0.5527 0.6332 0.2459 -492.4986 -480.5428 -139.9336 0.1627 0.1282 -9.9949 0 -835.6883636 9.069E-9 3.526E-4 1.6651855,-0.8420931,-0.8230924,-0.5695726,0.0110049,0.0014502 C01 [X(C8H11F3O3)] 3.1509688 -0.2266158 0.0028005 @ -0.000130150 -0.000010364 0.000044717 -0.000113954 0.000051900 -0.000004963 -0.000128095 -0.000014159 -0.000059107 -0.000186126 0.000322777 -0.000026679 -0.000328571 -0.000110062 0.000254233 -0.000335007 -0.000176004 -0.000216736 -0.000840596 0.000285840 0.000014225 0.000905522 0.000131296 0.000008598 0.001100708 -0.000302944 0.000297131 0.001096396 -0.000288556 -0.000313846 -0.001802443 0.000100768 -0.000012483 0.000392408 -0.000247818 0.000006473 0.000848323 -0.000012900 -0.000003635 0.000033459 0.000223088 0.000001625 -0.000061438 0.000040286 0.000065564 -0.000064272 0.000039181 -0.000064745 -0.000058961 -0.000033036 -0.000016072 -0.000082402 0.000063052 0.000062323 -0.000094021 0.000072054 -0.000058606 -0.000057036 -0.000034556 0.000008047 -0.000023336 0.000044891 0.000015099 -0.000026827 0.000035716 -0.000021944 0.000007292 -0.000089130 0.000104318 0.000014245 -0.000092965 -0.000089720 -0.000065118 0.000001644 0.000006184 201.0790095999999 AuxInfo=1/0/N:14,12,8,9,10,7,13,11,1,2,3,4,5,6/E:(3,4,5)(9,10,11)(12,13,14)/rA:25FFFOOOCCCCCCCCHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s6s7;s4s5s6;s7;s1s2s3s11;s12;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000207931 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H11F3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.0790095999999 0 1 AuxInfo=1/0/N:14,12,8,9,10,7,13,11,1,2,3,4,5,6/E:(3,4,5)(9,10,11)(12,13,14)/rA:25FFFOOOCCCCCCCCHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s6s7;s4s5s6;s7;s1s2s3s11;s12;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32064.inp" -scrdir="/scratch/" chk=000207931-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 000207931 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 19 19 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1 1 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001877 0.000358 0.007865 0.002791 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.102915e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1058.3538431699 162 380 162 55 55 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 25 25 25 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 0 201.0790095999999 AuxInfo=1/0/N:14,12,8,9,10,7,13,11,1,2,3,4,5,6/E:(3,4,5)(9,10,11)(12,13,14)/rA:25FFFOOOCCCCCCCCHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s6s7;s4s5s6;s7;s1s2s3s11;s12;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265255 0.000000 2.265027 2.265330 0.000000 2.832951 3.668163 2.832267 0.000000 3.668223 2.834695 2.833867 2.394914 0.000000 2.832352 2.835131 3.667982 2.394756 2.396646 0.000000 4.748354 4.745848 4.748693 2.495827 2.487629 2.487660 0.000000 4.215891 4.838152 4.216307 1.494600 2.859759 2.858571 1.553674 0.000000 4.846618 4.221004 4.223051 2.872471 1.497157 2.869043 1.551296 2.495709 0.000000 4.222823 4.220136 4.846537 2.873983 2.867231 1.497120 1.551288 2.496293 2.497154 0.000000 2.440207 2.440995 2.440266 1.448984 1.449073 1.449045 2.503468 2.400523 2.410030 2.409930 0.000000 6.245098 6.260513 6.245453 3.858832 3.882188 3.882276 1.548847 2.538805 2.581204 2.581414 4.051606 0.000000 1.403873 1.403979 1.403884 2.416774 2.417574 2.417188 4.053473 3.759577 3.767001 3.766669 1.550011 5.601547 0.000000 7.200836 6.832798 7.202507 5.114338 4.546274 4.544784 2.621337 3.961980 3.163481 3.159782 4.951579 1.546322 6.458529 0.000000 4.938890 5.492526 4.506104 2.107301 3.245654 3.854156 2.209921 1.105924 2.756905 3.480796 3.127503 2.809093 4.372518 4.269249 0.000000 4.504226 5.491295 4.938297 2.107496 3.854656 3.242919 2.210114 1.105940 3.480453 2.757464 3.126661 2.810012 4.371339 4.268154 1.807130 0.000000 5.491858 4.497797 4.933205 3.863800 2.101464 3.254078 2.215834 3.484063 1.103945 2.763615 3.129922 2.893927 4.368771 2.896062 3.800833 4.369636 0.000000 5.499306 4.943247 4.511905 3.256334 2.110084 3.862128 2.209081 2.757819 1.105831 3.481884 3.134777 2.849630 4.378546 3.522377 2.556421 3.797938 1.806618 0.000000 4.514105 4.943625 5.501723 3.261380 3.861922 2.109958 2.209501 2.760767 3.482225 1.105822 3.136758 2.849110 4.380361 3.514516 3.800238 2.559696 3.805360 4.365713 0.000000 4.931586 4.494291 5.489196 3.863793 3.248726 2.101498 2.215450 3.484175 2.761697 1.103968 3.127784 2.895042 4.366205 2.893053 4.369260 3.801995 2.568344 3.804224 1.806579 0.000000 6.746954 6.780496 6.442357 4.114507 4.169607 4.651876 2.168033 2.730296 2.819978 3.519877 4.509821 1.108865 6.025878 2.177753 2.539341 3.108678 3.261726 2.639214 3.836579 3.900030 0.000000 6.441791 6.781163 6.746123 4.113263 4.651679 4.170710 2.167983 2.727593 3.519554 2.823218 4.509721 1.108915 6.025671 2.177416 3.103338 2.537506 3.900778 3.834895 2.642193 3.268194 1.772819 0.000000 7.353111 6.672191 7.074708 5.335608 4.283273 4.755065 2.922227 4.337748 2.880206 3.567218 4.995029 2.212432 6.432235 1.104823 4.534368 4.875824 2.339331 3.129242 4.185686 3.167470 2.553869 3.112699 0.000000 7.070878 6.672131 7.353722 5.333664 4.756770 4.280643 2.921398 4.335105 3.572467 2.874990 4.994061 2.211965 6.431160 1.104767 4.874473 4.529218 3.175706 4.194254 3.116698 2.337653 3.112590 2.552968 1.787329 0.000000 8.211046 7.927871 8.212587 6.004532 5.584825 5.583569 3.557637 4.723553 4.155400 4.152668 5.981477 2.184844 7.507580 1.104280 4.898160 4.897497 3.914992 4.340002 4.333272 3.913511 2.497485 2.496964 1.779456 1.779534 0.000000 C8H11F3O3 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 0 201.0790095999999 AuxInfo=1/0/N:14,12,8,9,10,7,13,11,1,2,3,4,5,6/E:(3,4,5)(9,10,11)(12,13,14)/rA:25FFFOOOCCCCCCCCHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s6s7;s4s5s6;s7;s1s2s3s11;s12;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5918459 0.4265949 0.4202892 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= 5671 NPrTT= 29247 LenC2= 5282 LenP2D= 18269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.71D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -835.427796797454 -835.437069507701 -0.009272710247 -835.676418522053 -0.239349014353 -835.685223915510 -0.008805393457 -835.688320417910 -0.003096502400 -835.688380476106 -0.000060058196 -835.688389160291 -0.000008684186 -835.688367907953 0.000021252338 -835.688368099475 -0.000000191522 -835.688368194640 -0.000000095165 -835.688368280304 -0.000000085664 -835.688368285475 -0.000000005171 -835.688368285555 -0.000000000080 -835.688368285574 -0.000000000020 -835.688368286 14 8.320374206023e+02 -4.084004443334e+03 1.357924811276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.54D-15 1.28D-09 XBig12= 8.47D+01 3.12D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.54D-15 1.28D-09 XBig12= 2.21D+01 7.81D-01. 75 vectors produced by pass 2 Test12= 7.54D-15 1.28D-09 XBig12= 2.16D-01 8.24D-02. 75 vectors produced by pass 3 Test12= 7.54D-15 1.28D-09 XBig12= 9.55D-05 1.36D-03. 49 vectors produced by pass 4 Test12= 7.54D-15 1.28D-09 XBig12= 1.71D-08 1.30D-05. 6 vectors produced by pass 5 Test12= 7.54D-15 1.28D-09 XBig12= 2.53D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 7.54D-15 1.28D-09 XBig12= 2.65D-15 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 358 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.796 -0.988 83.808 0.006 -0.002 82.206 153.431 0.456 143.651 0.010 -0.004 144.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1105S 2017-11-13T01:55:39.000+01:00 -24.30035 -24.30031 -24.30031 -18.79891 -18.79889 -18.79884 -10.15440 -10.08588 -9.97694 -9.97638 -9.97637 -9.96177 -9.93688 -9.91539 -1.19053 -1.11117 -1.11116 -1.03982 -0.94329 -0.94289 -0.79985 -0.72167 -0.67517 -0.65029 -0.65005 -0.60788 -0.57482 -0.53991 -0.52200 -0.52082 -0.49284 -0.48999 -0.45186 -0.44271 -0.43449 -0.43253 -0.41916 -0.38990 -0.38637 -0.38468 -0.38248 -0.37498 -0.37010 -0.35631 -0.35282 -0.35197 -0.34276 -0.34059 -0.33823 -0.31615 -0.31040 -0.30994 -0.25251 -0.25189 -0.22500 0.00490 0.00738 0.01471 0.05030 0.05531 0.06019 0.06926 0.07504 0.09266 0.09541 0.09658 0.10771 0.11565 0.12324 0.13602 0.14438 0.15068 0.15825 0.16245 0.16770 0.17493 0.18881 0.19300 0.21385 0.22146 0.22860 0.23905 0.24146 0.25455 0.29044 0.30163 0.31172 0.31370 0.31997 0.32917 0.33829 0.33923 0.34348 0.35936 0.37464 0.41329 0.43129 0.44468 0.46994 0.47125 0.47684 0.48662 0.50760 0.52943 0.56875 0.63115 0.70866 0.70896 0.75861 0.81050 0.81744 0.81752 0.83899 0.87557 0.88168 0.89340 0.89620 0.91004 0.91340 0.96071 0.96532 0.97215 0.97644 1.01366 1.03069 1.03704 1.04939 1.06163 1.07535 1.09920 1.11739 1.14062 1.15128 1.16352 1.17638 1.19563 1.20701 1.21442 1.28115 1.29075 1.31500 1.36983 1.75237 1.76015 1.90014 1.90102 1.97010 2.20083 22.29456 22.42756 22.50569 22.55342 22.55451 22.56865 22.61796 22.63527 41.53395 41.53589 41.62612 52.94285 52.94306 53.06296 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 F F F O O O C C C C C C C C H H H H H H H H H H H -0.140395 -0.140610 -0.140414 -0.213392 -0.217834 -0.217832 0.124231 -0.287289 -0.299309 -0.299575 0.183770 -0.436127 0.356188 -0.712267 0.220495 0.220551 0.228434 0.221262 0.221393 0.228502 0.210762 0.210742 0.222917 0.223089 0.232709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F O O O C C C C C C C C -0.140395 -0.140610 -0.140414 -0.213392 -0.217834 -0.217832 0.124231 0.153757 0.150387 0.150320 0.183770 -0.014623 0.356188 -0.033553 0.00000 3.14652559e+00 2.80879317e-01 -4.84116822e-05 1.07796496e+02 -9.88323359e-01 8.38078817e+01 5.70634542e-03 -1.81946381e-03 8.22057229e+01 -118.4406 -9.9475 -0.0007 -0.0007 -0.0002 13.1776 18.3667 49.0227 64.1764 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 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