Gaussian 09 GINC-KIMIK2076 CBGUSER 000219794 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,5,8,4,6,3,7,1,2/CRV:8.3,10.1/rA:26OO1CCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s6;s5;s8;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29605.inp" -scrdir="/scratch/" chk=000219794.chk nprocshared=4 mem=3GB #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 000219794 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 16 16 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 8 8 8 9 9 9 10 10 10 3 26 7 4 7 11 5 12 13 9 14 15 7 8 16 17 10 18 19 20 21 22 23 24 25 1.4251 0.9908 1.2094 1.535 1.545 1.1135 1.5344 1.1061 1.109 1.5254 1.1073 1.1112 1.5057 1.5345 1.1123 1.1085 1.5245 1.1085 1.1107 1.0965 1.0963 1.0956 1.0971 1.0962 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 7 3 3 3 5 5 12 4 4 4 9 9 14 7 7 7 8 8 16 2 2 3 6 6 6 10 10 18 5 5 5 20 20 21 8 8 8 23 23 24 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 4 7 11 7 11 11 5 12 13 12 13 13 9 14 15 14 15 15 8 16 17 16 17 17 3 6 6 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 110.2813 111.4656 108.2811 102.5517 109.7147 112.1812 112.4214 110.8526 110.4058 109.7215 110.198 109.6269 105.916 111.7496 110.0613 109.0533 109.9596 110.1666 105.6682 112.1037 108.6403 110.7461 109.7595 110.1595 105.1872 119.3255 124.7336 115.9387 111.7854 109.6511 109.3682 110.2254 110.3207 105.284 111.0189 111.7087 111.8745 107.18 107.3692 107.4436 110.9227 111.8417 111.9424 107.1279 107.2428 107.5071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 1 1 1 7 7 7 11 11 11 1 1 4 4 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 8 8 16 16 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 7 11 5 12 13 5 12 13 5 12 13 2 6 2 6 2 6 9 14 15 9 14 15 9 14 15 20 21 22 20 21 22 20 21 22 2 3 2 3 2 3 10 18 19 10 18 19 10 18 19 23 24 25 23 24 25 23 24 25 -72.1557 48.6178 167.6352 -62.1499 175.4446 59.0739 177.9195 55.5139 -60.8567 52.2121 -70.1934 173.4359 -32.2718 147.2063 89.5831 -90.9389 -144.8469 34.6311 175.4018 -62.122 53.3644 -62.0718 60.4044 175.8908 54.1223 176.5984 -67.9152 179.7787 -60.6464 59.8524 57.2445 176.8193 -62.6818 -58.8256 60.7492 -178.7519 -15.1807 165.373 106.2917 -73.1546 -138.6577 41.896 176.0918 -61.3573 53.6178 55.2643 177.8152 -67.2097 -60.1024 62.4485 177.4236 179.5761 -60.8913 59.8305 57.3537 176.8863 -62.3919 -58.4957 61.0369 -178.2413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4018 LenP2D= 13712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.37D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00309 0.00311 0.00315 0.00431 0.00442 0.00685 0.01255 0.02568 0.03559 0.03567 0.03581 0.03877 0.04652 0.04824 0.04842 0.04911 0.05339 0.05510 0.05519 0.05554 0.05556 0.05995 0.07398 0.08180 0.08288 0.08309 0.09608 0.12045 0.12158 0.12174 0.13175 0.15562 0.16000 0.16000 0.16000 0.16010 0.16089 0.16157 0.17984 0.18154 0.21698 0.21850 0.22013 0.22598 0.23934 0.26882 0.28161 0.29048 0.29259 0.29683 0.29914 0.31477 0.32006 0.32354 0.32423 0.32507 0.32720 0.32740 0.32776 0.32917 0.32950 0.33048 0.34024 0.34089 0.34099 0.34132 0.34162 0.37510 0.42501 0.49589 0.78111 RFO step: Lambda=-5.88591831D-07. 1 2 0.00099005 0.00000058 0.00000073 0.00000056 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 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 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 2.75384 1.89092 2.39109 2.94196 2.91118 2.09735 2.91886 2.09596 2.09414 2.91601 2.09659 2.08861 2.87332 2.91488 2.10314 2.09461 2.91528 2.09149 2.08848 2.08900 2.09088 2.09201 2.08805 2.09149 2.09151 1.85231 1.92451 1.91471 1.88333 1.93993 1.89764 1.90262 1.94631 1.91897 1.89246 1.91105 1.91632 1.87737 1.96130 1.90492 1.89079 1.91541 1.92692 1.86159 1.99832 1.85964 1.91155 1.91496 1.93758 1.83295 2.06526 2.14257 2.07513 1.95620 1.90474 1.90263 1.92105 1.92680 1.84919 1.93942 1.93751 1.94492 1.87918 1.88050 1.87948 1.93763 1.94079 1.94517 1.87896 1.87904 1.87931 -1.89381 0.24836 2.31909 -1.03966 3.12035 1.07228 3.11621 0.99304 -1.05504 1.02185 -1.10132 3.13378 -0.25150 2.86758 1.88151 -1.28259 -2.31027 0.80881 3.07235 -1.08188 0.93870 -1.08308 1.04587 3.06645 0.97440 3.10335 -1.15926 3.13244 -1.05992 1.03497 1.00946 3.10029 -1.08801 -1.03769 1.05314 -3.13516 -0.27674 2.88842 1.84348 -1.27455 -2.46587 0.69929 3.06205 -1.08855 0.92365 0.97247 3.10506 -1.16593 -1.04572 1.08687 3.09907 3.13187 -1.05976 1.03729 1.00861 3.10016 -1.08597 -1.02670 1.06485 -3.12128 0.00009 0.00005 -0.00002 -0.00016 -0.00019 0.00011 0.00001 -0.00002 -0.00002 0.00001 -0.00004 -0.00002 0.00002 -0.00007 -0.00002 -0.00003 0.00001 -0.00004 0.00000 -0.00007 -0.00009 -0.00009 -0.00007 -0.00009 -0.00009 0.00023 0.00006 -0.00014 0.00000 0.00007 0.00000 0.00001 0.00002 -0.00001 0.00005 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00017 0.00009 0.00008 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00005 -0.00004 -0.00004 0.00004 0.00005 0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00006 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00013 0.00028 -0.00025 -0.00001 0.00009 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00004 0.00001 0.00000 0.00000 0.00002 0.00001 0.00004 0.00004 0.00003 0.00003 0.00004 0.00004 0.00032 -0.00013 -0.00037 0.00046 -0.00010 -0.00002 0.00019 0.00004 0.00008 -0.00013 0.00002 -0.00002 0.00001 0.00011 0.00001 -0.00003 -0.00004 -0.00005 -0.00001 0.00008 0.00016 0.00026 -0.00012 -0.00019 -0.00020 -0.00021 0.00012 0.00009 0.00002 -0.00001 0.00008 -0.00001 0.00001 -0.00010 0.00004 0.00000 0.00000 -0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00005 -0.00004 -0.00003 0.00002 -0.00020 -0.00066 -0.00037 -0.00062 -0.00073 -0.00072 0.00000 -0.00011 -0.00009 -0.00016 -0.00027 -0.00025 0.00056 0.00045 0.00008 -0.00003 0.00012 0.00001 -0.00010 -0.00006 -0.00009 0.00005 0.00008 0.00006 0.00006 0.00010 0.00007 -0.00013 -0.00016 -0.00012 -0.00019 -0.00022 -0.00018 -0.00012 -0.00015 -0.00011 0.00001 0.00013 0.00002 0.00014 -0.00001 0.00011 -0.00006 -0.00006 -0.00015 -0.00024 -0.00023 -0.00032 0.00020 0.00020 0.00012 -0.00012 -0.00017 -0.00011 -0.00013 -0.00018 -0.00011 0.00000 -0.00005 0.00001 0.00002 0.00000 0.00010 -0.00079 -0.00002 0.00031 -0.00002 -0.00002 -0.00003 0.00007 -0.00011 -0.00006 0.00013 -0.00019 -0.00007 -0.00008 0.00006 -0.00010 -0.00002 -0.00017 -0.00020 -0.00019 -0.00016 -0.00021 -0.00021 0.00064 0.00031 -0.00041 -0.00045 0.00064 0.00037 -0.00050 0.00020 -0.00028 0.00085 -0.00036 -0.00009 -0.00033 -0.00015 0.00004 0.00012 -0.00002 0.00016 -0.00016 -0.00025 -0.00023 -0.00031 0.00015 0.00036 0.00033 -0.00019 0.00011 0.00006 0.00003 0.00001 -0.00017 -0.00002 -0.00001 0.00016 0.00012 -0.00006 -0.00001 0.00002 0.00001 -0.00008 0.00010 -0.00002 -0.00010 0.00003 0.00004 -0.00006 -0.00116 -0.00043 -0.00152 -0.00086 -0.00036 -0.00029 -0.00099 -0.00048 -0.00041 -0.00101 -0.00050 -0.00043 0.00109 0.00021 0.00162 0.00074 0.00216 0.00128 0.00091 0.00082 0.00072 0.00044 0.00036 0.00026 -0.00023 -0.00032 -0.00042 0.00073 0.00080 0.00064 0.00078 0.00085 0.00070 0.00089 0.00096 0.00081 -0.00100 -0.00008 -0.00114 -0.00022 -0.00103 -0.00011 0.00008 0.00008 0.00019 0.00044 0.00045 0.00056 -0.00025 -0.00024 -0.00014 0.00047 0.00057 0.00041 0.00045 0.00054 0.00039 0.00027 0.00036 0.00021 0.00007 0.00002 -0.00003 -0.00051 -0.00027 0.00030 0.00007 -0.00006 -0.00002 0.00006 -0.00009 -0.00006 0.00014 -0.00015 -0.00007 -0.00007 0.00005 -0.00008 -0.00001 -0.00013 -0.00017 -0.00016 -0.00013 -0.00017 -0.00017 0.00095 0.00017 -0.00078 0.00001 0.00054 0.00035 -0.00031 0.00024 -0.00020 0.00072 -0.00033 -0.00012 -0.00032 -0.00003 0.00005 0.00009 -0.00005 0.00011 -0.00017 -0.00018 -0.00007 -0.00005 0.00002 0.00017 0.00012 -0.00040 0.00023 0.00015 0.00005 0.00001 -0.00009 -0.00002 0.00000 0.00006 0.00016 -0.00006 -0.00001 -0.00002 -0.00002 -0.00005 0.00009 -0.00001 -0.00005 -0.00001 0.00001 -0.00004 -0.00137 -0.00109 -0.00190 -0.00149 -0.00109 -0.00100 -0.00098 -0.00059 -0.00050 -0.00117 -0.00077 -0.00068 0.00165 0.00067 0.00170 0.00071 0.00228 0.00129 0.00081 0.00076 0.00063 0.00049 0.00044 0.00031 -0.00017 -0.00022 -0.00034 0.00060 0.00064 0.00052 0.00059 0.00063 0.00052 0.00077 0.00081 0.00069 -0.00099 0.00005 -0.00112 -0.00008 -0.00104 0.00000 0.00001 0.00002 0.00004 0.00021 0.00022 0.00024 -0.00005 -0.00004 -0.00002 0.00035 0.00039 0.00030 0.00033 0.00037 0.00028 0.00027 0.00031 0.00022 2.75390 1.89095 2.39106 2.94145 2.91091 2.09765 2.91893 2.09590 2.09412 2.91607 2.09650 2.08855 2.87346 2.91473 2.10307 2.09453 2.91533 2.09140 2.08847 2.08887 2.09071 2.09185 2.08792 2.09132 2.09134 1.85326 1.92469 1.91393 1.88333 1.94048 1.89800 1.90231 1.94656 1.91877 1.89318 1.91072 1.91620 1.87705 1.96126 1.90497 1.89089 1.91536 1.92703 1.86142 1.99814 1.85956 1.91150 1.91499 1.93774 1.83307 2.06486 2.14280 2.07528 1.95625 1.90475 1.90255 1.92102 1.92680 1.84924 1.93957 1.93745 1.94490 1.87916 1.88048 1.87943 1.93772 1.94078 1.94512 1.87895 1.87906 1.87927 -1.89517 0.24727 2.31720 -1.04115 3.11927 1.07127 3.11523 0.99245 -1.05554 1.02068 -1.10209 3.13310 -0.24985 2.86825 1.88321 -1.28188 -2.30799 0.81010 3.07317 -1.08112 0.93933 -1.08259 1.04631 3.06676 0.97423 3.10312 -1.15961 3.13304 -1.05928 1.03549 1.01005 3.10093 -1.08749 -1.03692 1.05395 -3.13446 -0.27772 2.88847 1.84236 -1.27463 -2.46690 0.69929 3.06207 -1.08853 0.92370 0.97268 3.10527 -1.16569 -1.04577 1.08682 3.09905 3.13222 -1.05937 1.03760 1.00893 3.10053 -1.08569 -1.02643 1.06517 -3.12105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000048 0.003725 0.000990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.017737e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 8 8 8 9 9 9 10 10 10 3 26 7 4 7 11 5 12 13 9 14 15 7 8 16 17 10 18 19 20 21 22 23 24 25 1.4573 1.0006 1.2653 1.5568 1.5405 1.1099 1.5446 1.1091 1.1082 1.5431 1.1095 1.1052 1.5205 1.5425 1.1129 1.1084 1.5427 1.1068 1.1052 1.1055 1.1064 1.107 1.1049 1.1068 1.1068 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 3 1 1 1 4 4 7 3 3 3 5 5 12 4 4 4 9 9 14 7 7 7 8 8 16 2 2 3 6 6 6 10 10 18 5 5 5 20 20 21 8 8 8 23 23 24 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 4 7 11 7 11 11 5 12 13 12 13 13 9 14 15 14 15 15 8 16 17 16 17 17 3 6 6 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 106.1294 110.2664 109.7047 107.9066 111.15 108.7269 109.0119 111.5155 109.9488 108.4302 109.4953 109.7971 107.5652 112.3741 109.1439 108.3345 109.745 110.4046 106.6615 114.4952 106.5494 109.5235 109.7192 111.015 105.0202 118.3306 122.76 118.8961 112.0818 109.1338 109.0129 110.0679 110.3973 105.9507 111.1204 111.011 111.4354 107.6688 107.7447 107.6865 111.018 111.1991 111.4498 107.6566 107.6612 107.6763 -DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 26 26 1 1 1 7 7 7 11 11 11 1 1 4 4 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 8 8 16 16 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 7 11 5 12 13 5 12 13 5 12 13 2 6 2 6 2 6 9 14 15 9 14 15 9 14 15 20 21 22 20 21 22 20 21 22 2 3 2 3 2 3 10 18 19 10 18 19 10 18 19 23 24 25 23 24 25 23 24 -108.5072 14.2302 132.8742 -59.5681 178.783 61.4369 178.5456 56.8968 -60.4494 58.5476 -63.1012 179.5526 -14.41 164.3003 107.8025 -73.4872 -132.3687 46.3416 176.0329 -61.9873 53.7833 -62.0559 59.924 175.6946 55.8287 177.8086 -66.4208 179.4756 -60.7287 59.2996 57.8379 177.6336 -62.3382 -59.4552 60.3405 -179.6312 -15.8558 165.4942 105.6239 -73.0262 -141.2837 40.0662 175.4426 -62.3694 52.9214 55.7186 177.9065 -66.8026 -59.9152 62.2728 177.5637 179.443 -60.7199 59.4324 57.7889 177.6261 -62.2216 -58.8255 61.0117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:9,10,5,8,4,6,3,7,1,2/CRV:8.3,10.1/rA:26OO1CCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s6;s5;s8;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.684951 0.000000 1.425076 2.383275 0.000000 2.447074 3.198071 1.535027 0.000000 2.968544 4.574063 2.527346 1.534387 0.000000 3.710845 2.409265 2.586339 3.375164 4.694726 0.000000 2.408161 1.209382 1.545024 2.518630 3.887456 1.505652 0.000000 4.912967 2.822466 3.922453 4.537573 5.982630 1.534503 2.521992 0.000000 4.339512 5.630803 3.888217 2.532929 1.525389 5.789919 5.051198 6.916959 0.000000 6.200651 4.320681 5.111937 5.690401 7.038266 2.532790 3.873257 1.524456 7.935142 0.000000 1.990104 3.241960 1.113533 2.210637 2.750534 2.739955 2.222489 4.246050 4.210450 5.190154 0.000000 3.396948 3.552838 2.182642 1.106149 2.179430 3.106199 2.728661 4.161026 2.804512 5.132179 2.625711 0.000000 2.708178 3.028111 2.176042 1.109020 2.174264 3.835320 2.762884 4.726584 2.734086 6.021019 3.117569 1.768136 0.000000 3.375293 5.084050 2.792665 2.178545 1.107295 4.740030 4.198692 6.145349 2.169345 7.024178 2.557887 2.522938 3.093746 0.000000 2.570825 4.676551 2.708103 2.168514 1.111246 5.192587 4.160023 6.499590 2.174958 7.656723 2.965003 3.090362 2.553577 1.767934 0.000000 3.893100 3.031529 2.937494 4.018029 5.142470 1.112340 2.138902 2.178555 6.386423 2.746490 2.719883 3.859505 4.626806 5.001826 5.541634 0.000000 4.084982 3.209955 2.736218 3.111447 4.314370 1.108480 2.162895 2.180791 5.268177 2.789264 2.738902 2.532885 3.732787 4.241159 5.012575 1.764102 0.000000 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5.985791 6.757709 8.018383 8.574427 3.763715 3.792908 2.503890 2.513673 9.785985 8.995728 8.446269 0.000000 6.343637 4.703311 5.340682 6.137755 7.395711 2.813180 4.189053 2.183806 8.430017 1.096182 5.234719 5.669685 6.585500 7.264150 7.943937 2.570959 3.172364 3.097123 2.543027 9.339339 8.807618 8.182855 1.764529 0.000000 6.491901 4.859403 5.251272 5.606846 6.861626 2.806219 4.224904 2.184748 7.635492 1.095780 5.248207 4.874663 6.024235 6.766270 7.606750 3.097218 2.610956 2.550332 3.100838 8.574095 8.007533 7.194589 1.765512 1.767776 0.000000 0.990757 2.329385 1.997813 2.742404 3.444983 3.979734 2.507976 4.943154 4.616701 6.353752 2.839103 3.700634 2.592934 4.074698 3.020008 4.323307 4.466899 5.043261 4.855793 5.336245 4.527757 5.282556 7.105836 6.595459 6.729076 0.000000 2.1750069 0.5543627 0.4831318 -9.90098 -9.89585 -9.89023 -9.88315 -9.87902 -0.99661 -0.93367 -0.73511 -0.72201 -0.67320 -0.63959 -0.58691 -0.53962 -0.53201 -0.49127 -0.45010 -0.43391 -0.42962 -0.41351 -0.39785 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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 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 -18.76911 -18.75166 -9.98888 -9.95212 -9.90915 -9.90098 -9.89585 -9.89023 -9.88315 -9.87902 -0.99661 -0.93367 -0.73511 -0.72201 -0.67320 -0.63959 -0.58691 -0.53962 -0.53201 -0.49127 -0.45010 -0.43391 -0.42962 -0.41351 -0.39785 -0.37894 -0.36903 -0.36309 -0.36004 -0.33135 -0.32872 -0.32051 -0.31177 -0.30248 -0.29607 -0.29004 -0.28607 -0.27058 -0.23159 -0.20079 -0.06205 0.05586 0.08019 0.08539 0.09262 0.11175 0.11459 0.11964 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-0.00060 -0.00223 0.00136 0.00337 0.00363 -0.00528 0.00571 -0.01961 0.00720 -0.00021 0.00040 -0.00030 0.00061 0.00090 -0.00011 0.00038 -0.00029 0.00025 0.00002 0.00672 0.00869 -0.01520 -0.00385 -0.02063 -0.00740 -0.03223 -0.04366 -0.03786 0.04881 -0.04522 0.06361 -0.03873 -0.05867 -0.04448 -0.04425 -0.00562 0.00286 -0.02645 0.00503 0.03077 0.04221 0.01931 -0.01744 -0.00743 0.01022 0.04376 0.07035 -0.06712 -0.03843 0.02807 -0.78924 0.68053 -0.00805 0.05903 0.31460 0.64964 -0.34644 -0.48557 -0.00568 -0.27239 -0.49309 -0.26993 0.51111 0.06062 0.18182 -0.13077 -0.06919 -0.16792 -0.03725 -0.14368 0.06891 -0.26549 -0.16559 0.50879 0.06678 -0.04863 -0.02707 -0.03517 0.21074 -0.02380 0.05580 -0.00096 -0.07241 0.04568 0.05131 0.00510 0.19006 -0.05495 0.44320 0.22645 -0.07999 0.02191 0.16290 -0.26174 -0.42112 0.45555 -0.23810 0.24135 -0.40053 -0.07733 0.36692 -0.06791 -0.20052 -0.84547 -0.23636 1.22018 0.14939 0.81754 -0.16190 0.13093 -1.31468 0.33710 0.54322 0.01390 -0.02218 0.33211 0.00516 0.13451 0.32873 -0.15915 0.22554 -0.12008 -0.06053 -0.10832 -0.17160 -0.03477 -0.16624 0.01514 -0.11395 -0.14816 -0.45868 -0.01385 -0.03064 0.01337 -0.01778 0.03001 0.00697 -0.00415 -0.01779 -0.00138 0.00692 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13228 0.85953 0.94131 0.90271 1.29743 1.01329 1.15358 0.50546 0.25957 0.37078 1.13245 0.85921 0.97489 0.83897 1.30640 1.08212 1.01695 0.42035 0.25533 0.28651 1.17439 0.81400 0.74235 0.57240 0.86924 0.76437 0.93779 0.04849 0.02283 0.22420 1.17430 0.81420 0.72838 0.60405 0.87404 0.90436 0.88781 0.09160 0.18603 0.13866 1.17427 0.81429 0.72430 0.59959 0.85604 0.92049 0.88805 0.07580 0.15836 0.12152 1.17424 0.81415 0.72678 0.62989 0.88809 0.90105 0.90536 0.09329 0.18121 0.19115 1.17460 0.81371 0.79337 0.35015 0.92791 0.81361 0.73106 0.05931 0.09435 0.09159 1.17426 0.81432 0.72335 0.60179 0.85797 0.91375 0.89511 0.07205 0.14856 0.14829 1.17422 0.81434 0.72582 0.67680 0.90913 0.91051 0.90112 0.20055 0.20482 0.19311 1.17422 0.81435 0.72543 0.67715 0.90281 0.90172 0.91733 0.18397 0.18427 0.21789 0.51235 0.26103 0.51403 0.28446 0.51094 0.27590 0.51501 0.29007 0.50901 0.25970 0.50351 0.25463 0.50895 0.25585 0.51276 0.27807 0.50977 0.26232 0.51466 0.26157 0.51471 0.26894 0.51537 0.27503 0.51440 0.25864 0.51460 0.27362 0.51528 0.27523 0.47967 0.17075 0.3524 2.8334 0.0234 2.8553 -61.9245 -66.3827 -64.0468 0.9217 -4.1854 -2.0173 2.1935 -2.2647 0.0712 0.9217 -4.1854 -2.0173 13.5691 -28.2547 4.7187 -1.0416 -7.5638 3.6812 5.8237 -4.8784 6.6838 10.2641 -2493.2354 -517.2912 -213.6918 -17.4547 49.9482 3.1903 -37.0691 32.8221 -34.4722 -526.1984 -457.3371 -140.0720 -17.8036 1.6631 -5.4781 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,5,8,4,6,3,7,1,2/CRV:8.3,10.1/rA:26OO1CCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s6;s5;s8;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.663089 0.000000 1.457267 2.413361 0.000000 2.473662 3.412052 1.556819 0.000000 2.974980 4.742133 2.563842 1.544594 0.000000 3.850296 2.448475 2.636078 3.290894 4.680334 0.000000 2.451682 1.265311 1.540530 2.554918 3.928711 1.520493 0.000000 5.024441 2.884686 3.986325 4.533940 6.022341 1.542486 2.576043 0.000000 4.373589 5.892981 3.945010 2.565428 1.543087 5.719132 5.119913 6.920333 0.000000 6.363533 4.396958 5.189909 5.624032 7.031668 2.558966 3.934425 1.542699 7.835767 0.000000 2.085671 3.190529 1.109872 2.182886 2.782458 2.810220 2.172332 4.312421 4.240225 5.290950 0.000000 3.429189 3.820177 2.198205 1.109132 2.181608 2.965015 2.778580 4.162477 2.826951 5.019519 2.539983 0.000000 2.723462 3.292697 2.177748 1.108171 2.184782 3.670047 2.783171 4.631916 2.781819 5.847818 3.089280 1.788879 0.000000 3.365995 5.193372 2.813846 2.177307 1.109470 4.773783 4.223970 6.232622 2.183756 7.089004 2.574195 2.507049 3.096025 0.000000 2.556542 4.773338 2.733189 2.163646 1.105246 5.204848 4.180476 6.529437 2.189046 7.674986 3.038551 3.082213 2.540605 1.776417 0.000000 4.112778 3.040266 2.963682 3.875276 5.068570 1.112932 2.124744 2.185483 6.239837 2.773765 2.734241 3.578629 4.461370 4.934823 5.557061 0.000000 4.176028 3.254538 2.774679 2.921634 4.236732 1.108420 2.160314 2.198662 5.082197 2.825116 2.874358 2.259765 3.402044 4.285950 4.962113 1.762557 0.000000 5.183548 2.972182 4.204582 4.463113 5.999287 2.173324 2.845265 1.106767 6.716168 2.185542 4.753099 4.097867 4.315045 6.382658 6.513086 3.095534 2.541624 0.000000 5.075615 2.663359 4.289906 5.104736 6.580196 2.170577 2.771064 1.105175 7.601416 2.188557 4.640701 4.931480 5.149339 6.810634 6.934036 2.552741 3.100452 1.765963 0.000000 5.016495 6.825337 4.756312 3.527997 2.198283 6.686677 6.056118 7.951729 1.105453 8.844468 4.914783 3.831630 3.805002 2.524344 2.542534 7.112991 6.055711 7.794841 8.613168 0.000000 4.524575 5.858303 4.255550 2.837924 2.197651 5.996726 5.276895 7.041846 1.106447 8.059769 4.793230 3.216621 2.600834 3.109669 2.547016 6.664757 5.431397 6.680059 7.681740 1.785699 0.000000 5.024561 6.188890 4.297413 2.833443 2.203462 5.602525 5.293412 6.739910 1.107044 7.473809 4.505371 2.644403 3.129199 2.558725 3.116524 6.134642 4.794002 6.523304 7.545647 1.787046 1.787186 0.000000 7.210792 5.005828 6.117136 6.530623 7.985760 3.521358 4.761291 2.196264 8.734033 1.104947 6.307176 5.949206 6.627662 8.114111 8.605220 3.796927 3.835945 2.525501 2.536255 9.771905 8.870454 8.363646 0.000000 6.553197 4.758896 5.402240 6.030971 7.346776 2.833642 4.231958 2.199928 8.276909 1.106767 5.297812 5.459359 6.411483 7.255661 7.962398 2.591698 3.200068 3.111897 2.553785 9.226299 8.615278 7.939061 1.785410 0.000000 6.629936 4.938907 5.323826 5.481062 6.812268 2.827334 4.275259 2.203097 7.449708 1.106777 5.384742 4.698007 5.747216 6.835612 7.582619 3.122425 2.642020 2.561160 3.115928 8.444782 7.714438 6.949268 1.785471 1.787112 0.000000 1.000633 2.043368 1.983705 3.020181 3.784098 3.836310 2.325578 4.755948 5.068734 6.200906 2.780762 3.915898 2.974640 4.287980 3.381190 4.203594 4.350916 4.842020 4.643113 5.788124 5.050751 5.692687 6.937651 6.451501 6.592423 0.000000 1.9850815 0.5630022 0.4687294 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4015 LenP2D= 13681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.49D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.964872399305 -464.076990765724 -0.112118366419 -464.214456951133 -0.137466185409 -463.731966864529 0.482490086604 -464.225462120677 -0.493495256147 -464.275590506709 -0.050128386032 -464.276010400514 -0.000419893805 -464.276080360133 -0.000069959620 -464.276083797387 -0.000003437254 -464.276144131355 -0.000060333968 -464.276144222481 -0.000000091126 -464.276144204492 0.000000017989 -464.276144234743 -0.000000030251 -464.276144237357 -0.000000002614 -464.276144237370 -0.000000000013 -464.276144237368 0.000000000002 -464.276144237 16 4.623737577721e+02 -2.178216989128e+03 7.039189204214e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38634924e-01 1.11475089e+00 9.21513209e-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 26 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017605416 -0.024092041 -0.006075632 0.016460635 -0.057418339 0.046894066 0.009737685 0.001404414 -0.003553608 -0.001467927 0.005513033 -0.000008413 -0.002960547 -0.004046152 -0.003055918 0.010305238 0.004568269 0.003612839 -0.023192637 0.057161794 -0.051081789 0.002245579 -0.005317294 0.002924638 -0.005597878 0.001745619 -0.000157638 0.005821965 0.001446513 0.002167700 0.003622409 0.005362917 0.007610629 0.000233413 0.002835417 -0.000776699 0.001115954 -0.002159436 -0.000598132 0.001383891 0.001198980 -0.000546358 0.002243452 0.002073701 0.001185619 -0.001861374 -0.001290434 0.000452640 -0.002502169 -0.000802117 -0.000545608 -0.000585348 0.000194199 -0.000983970 -0.001657949 0.002672493 -0.000615830 -0.005768540 0.001165448 -0.001944979 0.000079915 -0.003850431 0.005349252 0.003260057 0.006349954 0.001394380 0.004789331 0.000296135 0.003042435 0.001107553 -0.001974952 -0.006450012 -0.003067203 0.006483306 -0.000009515 0.003859911 0.000479002 0.001769903 0.057418339 0.013387325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.285081545290 -464.285339796398 -0.000258251108 -464.285327405301 0.000012391097 -464.285343177891 -0.000015772590 -464.285530175263 -0.000186997372 -464.285530164283 0.000000010980 -464.285530362825 -0.000000198543 -464.285530366318 -0.000000003493 -464.285530384182 -0.000000017864 -464.285530385229 -0.000000001046 -464.285530385249 -0.000000000020 -464.285530385258 -0.000000000009 -464.285530385 12 4.619031385127e+02 -2.165834709109e+03 6.979855268372e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.776704 -18.750180 -10.001168 -9.959753 -9.919403 -9.903947 -9.902383 -9.891094 -9.890230 -9.882319 -0.975342 -0.918450 -0.736825 -0.718671 -0.673972 -0.638732 -0.586997 -0.542136 -0.525138 -0.492844 -0.451566 -0.438314 -0.430649 -0.403718 -0.396240 -0.380573 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2.686648 2.608286 2.609302 2.681974 2.588852 2.816789 2.742242 2.803440 5.019184 4.984691 57.418705 57.415598 57.409679 57.398696 57.389529 57.387909 57.376609 57.374428 105.847984 105.846280 4.619031385127D+02 PT1084.600S 2017-11-27T18:18:05.000+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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.435952 -0.173190 -0.170058 -0.403428 -0.332685 -0.505215 0.150348 -0.349439 -0.710421 -0.699125 0.226619 0.201505 0.213161 0.194923 0.231290 0.241863 0.235201 0.209172 0.227907 0.223771 0.216345 0.209599 0.226958 0.211780 0.209495 0.349576 0.00000 -9.90395 -9.90238 -9.89109 -9.89023 -9.88232 -0.97534 -0.91845 -0.73682 -0.71867 -0.67397 -0.63873 -0.58700 -0.54214 -0.52514 -0.49284 -0.45157 -0.43831 -0.43065 -0.40372 -0.39624 -0.38057 -0.36669 -0.35983 -0.35669 -0.32861 -0.32791 -0.32485 -0.30858 -0.30342 -0.29745 -0.29417 -0.28584 -0.27260 -0.22432 -0.21362 -0.07974 0.05365 0.07657 0.08142 0.09144 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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 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 -18.77670 -18.75018 -10.00117 -9.95975 -9.91940 -9.90395 -9.90238 -9.89109 -9.89023 -9.88232 -0.97534 -0.91845 -0.73682 -0.71867 -0.67397 -0.63873 -0.58700 -0.54214 -0.52514 -0.49284 -0.45157 -0.43831 -0.43065 -0.40372 -0.39624 -0.38057 -0.36669 -0.35983 -0.35669 -0.32861 -0.32791 -0.32485 -0.30858 -0.30342 -0.29745 -0.29417 -0.28584 -0.27260 -0.22432 -0.21362 -0.07974 0.05365 0.07657 0.08142 0.09144 0.10765 0.11871 0.12189 0.12906 0.13856 0.14394 0.15590 0.15601 0.16460 0.16987 0.17752 0.18036 0.18615 0.19190 0.20056 0.21138 0.21750 0.22797 0.23374 0.24138 0.26281 0.26793 0.27463 0.27777 0.28712 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13234 0.85947 0.94362 0.91806 1.18462 0.98095 1.27569 0.45026 0.24843 0.46928 1.13255 0.85915 0.97606 0.87315 1.29310 1.08177 0.98876 0.43216 0.25798 0.33286 1.17442 0.81401 0.73970 0.58358 0.84939 0.77353 0.93584 0.04859 0.01093 0.20643 1.17434 0.81421 0.72948 0.60899 0.87054 0.88641 0.89159 0.09360 0.13781 0.16178 1.17429 0.81429 0.72440 0.60910 0.84938 0.91914 0.88774 0.07773 0.15435 0.12591 1.17426 0.81417 0.72672 0.63819 0.88524 0.89209 0.90731 0.09013 0.16545 0.19016 1.17470 0.81372 0.79400 0.38858 0.91728 0.83412 0.67701 0.05984 0.06897 0.12943 1.17428 0.81432 0.72422 0.60656 0.84936 0.90856 0.90178 0.07447 0.12975 0.16510 1.17426 0.81436 0.72443 0.68762 0.90494 0.89739 0.89789 0.20505 0.19288 0.19966 1.17425 0.81437 0.72400 0.68842 0.89941 0.88891 0.91384 0.19016 0.17499 0.21860 0.51192 0.27303 0.51384 0.29767 0.51127 0.27519 0.51407 0.30014 0.51047 0.24396 0.50330 0.26048 0.50899 0.25502 0.51283 0.27519 0.51135 0.25846 0.51089 0.26783 0.51066 0.27478 0.51102 0.28520 0.51080 0.26324 0.51046 0.28103 0.51085 0.28175 0.47004 0.16728 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.462725 -0.227541 -0.136416 -0.368754 -0.336336 -0.483713 0.142351 -0.348398 -0.698469 -0.686970 0.215053 0.188482 0.213548 0.185790 0.245563 0.236221 0.235988 0.211985 0.230185 0.221283 0.214554 0.203772 0.225964 0.208508 0.207394 0.362679 0.00000 4.47040926e-01 1.26931157e+00 -1.22375513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1363 3.2263 -0.3110 3.4346 -63.7935 -67.7906 -62.6698 -0.3546 -3.1932 -1.2618 0.9578 -3.0393 2.0815 -0.3546 -3.1932 -1.2618 20.4067 -21.2142 5.6968 3.0867 2.0000 4.1217 6.4076 -5.4698 5.0398 8.4789 -2463.5916 -601.0473 -183.9694 -13.8797 41.2413 7.9592 -41.1294 25.8771 -42.0904 -555.4206 -449.3568 -146.5466 -20.1892 1.3647 -0.9583 0 -464.2855304 2.616E-9 7.211E-5 0.7121009,-2.2596612,1.5475602,-0.2636337,-2.3740916,-0.9380849 C01 [X(C8H16O2)] 0.4470409 1.2693116 -0.1223755 @ 0.000170809 -0.000042680 0.000043012 -0.000098898 -0.000044465 -0.000067834 -0.000010437 0.000335573 0.000176629 0.000110191 -0.000232719 -0.000085526 0.000023233 0.000014737 -0.000017779 0.000090358 0.000058222 -0.000016578 -0.000084422 0.000028733 0.000026499 -0.000099172 -0.000028126 0.000017710 -0.000045151 0.000062554 0.000044133 0.000067010 0.000064915 -0.000012409 0.000002827 -0.000010645 -0.000122465 -0.000015366 -0.000018642 0.000021657 -0.000030928 0.000077713 0.000003345 -0.000011968 -0.000013428 0.000032181 -0.000001931 0.000026269 -0.000033179 -0.000003952 -0.000003762 0.000019386 -0.000004023 -0.000030833 -0.000004374 0.000007145 -0.000003332 -0.000030782 -0.000003315 -0.000003954 -0.000003645 0.000063101 0.000000882 0.000033738 0.000009923 0.000035533 -0.000085034 -0.000036983 -0.000078190 -0.000005009 -0.000053995 0.000001811 -0.000032414 -0.000021861 0.000008310 0.000098217 0.000033301 -0.000088116 -0.000001209 -0.000055497 -0.000116360 0.000001731 128.08440000000002 AuxInfo=1/0/N:9,10,5,8,4,6,3,7,1,2/CRV:8.3,10.1/rA:26OO1CCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s6;s5;s8;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000219794 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,5,8,4,6,3,7,1,2/CRV:8.3,10.1/rA:26OO1CCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s6;s5;s8;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30220.inp" -scrdir="/scratch/" chk=000219794-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 000219794 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 16 16 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000251 0.000078 0.115768 0.033781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.701350e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 541.6605206564 132 304 132 40 40 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 26 26 26 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,5,8,4,6,3,7,1,2/CRV:8.3,10.1/rA:26OO1CCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s6;s5;s8;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.663088 0.000000 1.457267 2.413361 0.000000 2.473662 3.412052 1.556819 0.000000 2.974979 4.742132 2.563842 1.544594 0.000000 3.850296 2.448475 2.636077 3.290894 4.680334 0.000000 2.451682 1.265311 1.540530 2.554918 3.928710 1.520493 0.000000 5.024440 2.884687 3.986325 4.533941 6.022341 1.542486 2.576043 0.000000 4.373589 5.892981 3.945011 2.565428 1.543088 5.719133 5.119913 6.920334 0.000000 6.363532 4.396959 5.189908 5.624032 7.031668 2.558966 3.934425 1.542699 7.835768 0.000000 2.085670 3.190529 1.109871 2.182886 2.782457 2.810221 2.172332 4.312421 4.240226 5.290951 0.000000 3.429188 3.820176 2.198204 1.109132 2.181607 2.965015 2.778580 4.162477 2.826952 5.019519 2.539983 0.000000 2.723462 3.292697 2.177749 1.108171 2.184781 3.670047 2.783171 4.631917 2.781819 5.847819 3.089280 1.788879 0.000000 3.365995 5.193372 2.813847 2.177307 1.109470 4.773783 4.223969 6.232622 2.183757 7.089004 2.574195 2.507049 3.096025 0.000000 2.556542 4.773338 2.733190 2.163646 1.105247 5.204849 4.180477 6.529437 2.189046 7.674987 3.038551 3.082213 2.540605 1.776418 0.000000 4.112777 3.040267 2.963681 3.875276 5.068569 1.112932 2.124744 2.185484 6.239838 2.773766 2.734241 3.578629 4.461371 4.934823 5.557061 0.000000 4.176028 3.254538 2.774679 2.921634 4.236732 1.108420 2.160314 2.198663 5.082197 2.825116 2.874358 2.259764 3.402045 4.285950 4.962113 1.762557 0.000000 5.183547 2.972182 4.204581 4.463113 5.999286 2.173323 2.845265 1.106767 6.716168 2.185542 4.753099 4.097867 4.315045 6.382657 6.513086 3.095534 2.541624 0.000000 5.075614 2.663359 4.289906 5.104735 6.580196 2.170577 2.771063 1.105176 7.601416 2.188557 4.640701 4.931480 5.149339 6.810634 6.934036 2.552741 3.100453 1.765963 0.000000 5.016495 6.825337 4.756312 3.527997 2.198284 6.686677 6.056117 7.951729 1.105453 8.844469 4.914783 3.831631 3.805002 2.524343 2.542534 7.112990 6.055710 7.794840 8.613167 0.000000 4.524575 5.858303 4.255550 2.837924 2.197652 5.996727 5.276895 7.041847 1.106447 8.059770 4.793230 3.216622 2.600834 3.109670 2.547016 6.664757 5.431397 6.680059 7.681741 1.785700 0.000000 5.024561 6.188889 4.297413 2.833442 2.203461 5.602525 5.293411 6.739909 1.107044 7.473809 4.505370 2.644403 3.129198 2.558725 3.116523 6.134642 4.794001 6.523303 7.545646 1.787046 1.787186 0.000000 7.210791 5.005829 6.117135 6.530623 7.985760 3.521358 4.761291 2.196264 8.734033 1.104946 6.307176 5.949206 6.627662 8.114110 8.605221 3.796927 3.835945 2.525501 2.536255 9.771905 8.870454 8.363645 0.000000 6.553196 4.758896 5.402239 6.030971 7.346776 2.833642 4.231957 2.199928 8.276909 1.106766 5.297812 5.459358 6.411483 7.255660 7.962398 2.591699 3.200068 3.111897 2.553785 9.226299 8.615279 7.939060 1.785410 0.000000 6.629935 4.938907 5.323826 5.481062 6.812268 2.827333 4.275259 2.203096 7.449709 1.106777 5.384742 4.698007 5.747216 6.835612 7.582619 3.122425 2.642021 2.561160 3.115928 8.444782 7.714439 6.949268 1.785471 1.787111 0.000000 1.000633 2.043367 1.983706 3.020181 3.784098 3.836311 2.325579 4.755948 5.068735 6.200906 2.780762 3.915899 2.974640 4.287981 3.381190 4.203594 4.350917 4.842020 4.643113 5.788124 5.050751 5.692687 6.937651 6.451502 6.592423 0.000000 C8H16O2 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,5,8,4,6,3,7,1,2/CRV:8.3,10.1/rA:26OO1CCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2s3s6;s6;s5;s8;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9850817 0.5630021 0.4687294 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= 4278 NPrTT= 21168 LenC2= 4015 LenP2D= 13681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.49D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.981067537754 -464.086745952993 -0.105678415239 -464.198945771778 -0.112199818785 -463.456183357564 0.742762414214 -464.203459033356 -0.747275675792 -464.285190851229 -0.081731817873 -464.285280505125 -0.000089653896 -464.285458686016 -0.000178180891 -464.285475619069 -0.000016933053 -464.285510321564 -0.000034702495 -464.285510087695 0.000000233868 -464.285510427323 -0.000000339627 -464.285510446345 -0.000000019023 -464.285510453269 -0.000000006924 -464.285510453466 -0.000000000197 -464.285510453472 -0.000000000006 -464.285510453481 -0.000000000009 -464.285510453 17 4.619032571700e+02 -2.165834945938e+03 6.979856576577e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 402653184 MDV= 364049472 LenX= 364049472 LenY= 364031607 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714891. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 9.23D+01 2.88D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 2.05D+01 6.83D-01. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 2.95D-02 2.17D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 5.39D-06 2.24D-04. 31 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 2.43D-10 1.41D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 6.73D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 346 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.676 0.818 90.516 -1.815 -4.715 77.497 147.614 4.363 154.004 -7.905 -19.352 135.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT725.900S 2017-11-27T18:22:03.000+01:00 -18.77669 -18.75018 -10.00116 -9.95975 -9.91939 -9.90395 -9.90237 -9.89109 -9.89024 -9.88232 -0.97534 -0.91845 -0.73682 -0.71867 -0.67397 -0.63873 -0.58700 -0.54213 -0.52514 -0.49284 -0.45156 -0.43831 -0.43065 -0.40372 -0.39624 -0.38057 -0.36669 -0.35983 -0.35670 -0.32860 -0.32790 -0.32485 -0.30857 -0.30342 -0.29745 -0.29417 -0.28584 -0.27260 -0.22431 -0.21362 -0.07974 0.05366 0.07657 0.08142 0.09143 0.10765 0.11870 0.12189 0.12906 0.13856 0.14393 0.15590 0.15601 0.16460 0.16987 0.17751 0.18035 0.18616 0.19190 0.20056 0.21138 0.21749 0.22796 0.23374 0.24138 0.26281 0.26793 0.27463 0.27776 0.28711 0.29301 0.30210 0.31631 0.32188 0.33891 0.36179 0.37065 0.37473 0.40778 0.41741 0.42161 0.43885 0.45925 0.47975 0.48503 0.50240 0.52148 0.54609 0.57647 0.60463 0.65258 0.71994 0.75043 0.79198 0.82455 0.84904 0.87496 0.87855 0.91675 0.93459 0.94009 0.95178 0.97326 0.99853 1.02056 1.03671 1.06400 1.07027 1.07811 1.08888 1.09762 1.11281 1.12862 1.17957 1.19324 1.21434 1.22100 1.29165 1.39103 1.40947 1.62774 1.70418 22.40452 22.52844 22.55548 22.59944 22.62574 22.63819 22.65696 22.66639 41.50385 41.53602 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.462733 -0.227578 -0.136295 -0.368971 -0.336406 -0.483731 0.142420 -0.348379 -0.698440 -0.686927 0.215022 0.188547 0.213592 0.185808 0.245594 0.236221 0.235977 0.211978 0.230172 0.221279 0.214552 0.203768 0.225961 0.208503 0.207382 0.362680 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.100053 -0.227578 0.078728 0.033168 0.094996 -0.011533 0.142420 0.093772 -0.058840 -0.045080 0.00000 4.53884672e-01 -1.23477113e+00 3.08473577e-01 1.12676051e+02 8.17505144e-01 9.05163136e+01 -1.81521186e+00 -4.71469884e+00 7.74974295e+01 -18.6359 -8.9529 -0.0010 -0.0009 -0.0008 6.7529 11.3961 44.9342 74.5463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2364 44.8921 74.5093 79.5745 91.1647 140.9979 148.3081 227.8189 236.3109 251.1257 306.7007 324.4346 333.9573 382.6369 449.4315 477.1694 577.6743 686.7312 732.8175 743.1049 828.8740 853.7370 872.9259 890.6731 902.3098 957.4844 1018.0979 1047.2615 1056.0293 1059.1674 1084.3346 1113.3100 1123.4003 1141.6696 1206.6918 1222.3441 1228.8072 1268.8340 1278.7279 1290.1788 1299.6319 1311.3260 1345.6694 1354.0796 1375.8611 1390.7484 1395.5588 1428.6392 1447.6403 1471.9759 1475.5334 1477.4088 1480.6068 1484.8802 1486.1684 1606.1836 2951.8729 2968.6593 2971.4083 2972.5300 2976.1843 2977.6377 3001.8904 3009.4262 3029.8390 3047.6217 3048.2691 3071.9816 3074.1276 3076.2230 3076.8189 3406.6795 1.7600 3.3406 2.6927 2.3466 2.6795 2.7372 3.3938 1.1502 1.1044 3.1036 3.7654 4.2214 3.0438 3.9156 1.2037 2.8434 1.9826 4.0773 1.2145 1.1642 1.9120 1.4032 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