Gaussian 09 GINC-KIMIK2019 CBGUSER 000029331 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.0838 0 1 AuxInfo=1/0/N:6,7,11,10,9,8,5,4,3,2,1/E:(1,2)/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1;s2s8;s2;s3s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8748.inp" -scrdir="/scratch/" chk=000029331.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029331 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 16 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 5 8 9 10 11 29 5 6 7 12 13 14 15 16 17 18 19 20 9 21 22 23 24 11 25 26 27 28 1.4215 1.4211 1.4225 1.4209 1.4224 0.9726 1.5312 1.5303 1.5271 1.0975 1.0968 1.0972 1.0953 1.0953 1.0948 1.0951 1.0952 1.0954 1.5166 1.0955 1.0961 1.0955 1.0961 1.5166 1.0955 1.0961 1.0934 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 9 11 5 5 5 6 6 7 1 1 1 4 4 13 4 4 4 15 15 16 4 4 4 18 18 19 1 1 1 9 9 21 2 2 2 8 8 23 2 2 2 11 11 25 3 3 3 10 10 27 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 10 29 6 7 12 7 12 12 4 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 111.5209 111.4937 107.4661 111.3566 110.4215 108.5163 110.3341 107.3746 108.7348 109.9107 109.0618 109.5749 109.6989 110.1683 108.3973 110.7118 111.2207 111.2054 107.9777 107.5382 108.0365 110.8147 110.7955 111.3192 107.7337 108.0044 108.0345 109.0464 109.9259 108.9278 109.8741 109.6833 109.3661 109.0382 109.8587 108.9302 109.9276 109.6835 109.3848 109.0405 109.957 108.8955 109.8126 109.7412 109.3773 109.0441 108.5207 107.833 111.0253 111.2579 109.0666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 10 10 10 9 9 9 29 29 29 6 6 6 7 7 7 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 6 6 6 12 12 12 1 1 1 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 13 14 9 21 22 8 23 24 11 25 26 10 27 28 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 23 24 2 23 24 2 23 24 3 27 28 3 27 28 3 27 28 -179.3145 60.3899 -58.117 -179.9973 -59.4869 60.3275 179.0381 -60.4322 59.366 -179.9997 -59.5495 60.2775 58.1095 179.1685 -62.8189 60.8672 -179.2238 -59.9736 -176.1953 -56.2863 62.9639 -57.1085 62.8005 -177.9493 179.8888 59.8367 -60.6221 56.9012 -63.1509 176.3904 -61.4493 178.4986 58.0398 178.2416 58.7072 -61.5382 -58.2267 -177.7611 61.9935 59.2875 -60.2468 179.5077 -60.8794 178.6333 58.3251 178.5785 58.0911 -62.217 58.327 -62.1604 177.5315 -60.8768 179.6058 57.934 178.5843 59.0669 -62.6049 58.3212 -61.1962 177.132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4825 LenP2D= 16007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.76D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00320 0.00357 0.00371 0.00424 0.00567 0.01181 0.01403 0.01413 0.01418 0.03614 0.04671 0.04946 0.05268 0.05344 0.05398 0.05463 0.05536 0.05591 0.05622 0.05683 0.05815 0.05842 0.05886 0.06026 0.06096 0.06160 0.10946 0.11141 0.11198 0.11240 0.11828 0.13038 0.13459 0.13651 0.13690 0.13935 0.15926 0.15999 0.16011 0.16021 0.16041 0.16044 0.16590 0.16911 0.17663 0.21602 0.22011 0.22148 0.22345 0.22922 0.24929 0.25419 0.29435 0.29583 0.29939 0.30661 0.31726 0.33915 0.33997 0.34019 0.34087 0.34114 0.34140 0.34180 0.34185 0.34198 0.34210 0.34218 0.34225 0.34265 0.34293 0.34460 0.34607 0.36500 0.38201 0.42134 0.42317 0.42831 0.44819 0.53013 RFO step: Lambda=-5.40042624D-08. 1 2 3 0.00183779 0.00000149 0.00000000 0.00000087 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 2.77347 2.76293 2.77126 2.78061 2.76966 1.87671 2.90677 2.92047 2.92247 2.09551 2.10663 2.10750 2.08948 2.09338 2.08468 2.08844 2.09112 2.09283 2.87604 2.10521 2.10197 2.10316 2.09879 2.89036 2.10117 2.10184 2.08425 2.09782 1.96850 1.97220 1.85224 1.93569 1.91886 1.86713 1.94814 1.89285 1.89881 1.88866 1.91806 1.91875 1.92906 1.92276 1.88676 1.93620 1.93038 1.92857 1.88249 1.89870 1.88602 1.93000 1.95113 1.93556 1.88228 1.87698 1.88524 1.89052 1.92210 1.93515 1.91574 1.91025 1.89012 1.89311 1.91441 1.92838 1.92371 1.90652 1.89781 1.84025 1.92944 1.92008 1.94268 1.92578 1.90507 1.93428 1.85200 1.93645 1.92993 1.90668 1.90396 -3.08145 1.09382 -0.98082 3.02785 -1.16011 0.93154 3.03893 -1.14232 0.94964 3.03163 -1.15009 0.95522 0.86409 2.95996 -1.25735 1.08535 -3.09678 -1.01278 -3.03483 -0.93378 1.15022 -0.97575 1.12530 -3.07388 -3.05705 1.13796 -0.94970 1.07996 -1.00822 -3.09587 -1.01163 -3.09981 1.09572 3.12452 1.02702 -1.07804 -1.00293 -3.10042 1.07770 1.08515 -1.01235 -3.11741 -1.38887 2.79817 0.71405 2.79512 0.69898 -1.38514 0.72293 -1.37321 2.82585 -1.05531 -3.10404 1.08353 3.13512 1.08640 -1.00922 1.01731 -1.03142 -3.12704 0.00006 -0.00003 -0.00003 0.00006 0.00007 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00008 -0.00004 -0.00003 0.00007 0.00013 0.00006 0.00009 -0.00006 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00010 0.00008 0.00001 0.00007 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00008 0.00005 0.00006 -0.00001 -0.00002 -0.00004 -0.00006 0.00003 0.00010 -0.00001 0.00002 -0.00008 -0.00006 -0.00004 0.00013 0.00003 0.00005 -0.00004 -0.00003 0.00001 -0.00003 0.00004 0.00016 0.00005 0.00000 -0.00025 0.00018 -0.00014 0.00018 0.00005 -0.00002 -0.00022 0.00013 -0.00011 -0.00008 0.00000 0.00001 -0.00001 0.00014 -0.00006 -0.00002 -0.00003 -0.00004 0.00021 -0.00022 0.00011 0.00040 0.00040 0.00047 -0.00041 -0.00059 -0.00073 -0.00103 -0.00116 -0.00128 0.00046 0.00040 0.00033 0.00060 0.00082 0.00092 0.00022 0.00018 0.00025 0.00027 0.00022 0.00030 0.00018 0.00014 0.00021 0.00027 0.00036 0.00041 0.00029 0.00038 0.00043 0.00023 0.00032 0.00037 -0.00050 -0.00053 -0.00052 -0.00048 -0.00050 -0.00050 -0.00038 -0.00040 -0.00040 0.00048 0.00045 0.00063 0.00048 0.00044 0.00063 0.00068 0.00065 0.00084 -0.00020 -0.00028 -0.00041 -0.00015 -0.00023 -0.00036 -0.00017 -0.00024 -0.00037 0.00010 -0.00006 -0.00005 0.00008 0.00010 -0.00005 -0.00013 0.00004 -0.00003 -0.00002 -0.00005 -0.00005 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 0.00000 -0.00004 0.00000 -0.00008 -0.00002 -0.00005 -0.00006 -0.00001 -0.00007 -0.00011 -0.00003 -0.00005 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00012 0.00005 -0.00005 0.00001 -0.00002 0.00012 0.00001 0.00006 0.00002 -0.00002 -0.00012 0.00004 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00004 0.00000 0.00006 -0.00007 0.00001 -0.00006 0.00002 0.00004 0.00004 -0.00005 0.00001 -0.00012 -0.00013 -0.00003 0.00011 0.00004 0.00011 0.00002 -0.00016 0.00006 -0.00002 0.00008 0.00001 0.00049 0.00052 0.00037 -0.00044 -0.00037 -0.00034 -0.00093 -0.00090 -0.00085 0.00059 0.00059 0.00063 0.00042 0.00031 0.00026 -0.00013 -0.00013 0.00001 -0.00013 -0.00014 0.00001 -0.00010 -0.00011 0.00004 0.00029 0.00027 0.00016 0.00028 0.00025 0.00014 0.00025 0.00023 0.00012 0.00011 0.00012 0.00010 0.00007 0.00009 0.00007 0.00009 0.00011 0.00009 0.00005 0.00004 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00060 -0.00040 -0.00046 -0.00043 -0.00024 -0.00029 -0.00068 -0.00048 -0.00054 0.00018 -0.00010 -0.00008 0.00015 0.00022 0.00001 -0.00004 -0.00002 0.00000 -0.00001 -0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00014 0.00005 0.00001 0.00002 0.00001 -0.00012 0.00000 -0.00006 -0.00007 -0.00001 -0.00007 -0.00011 -0.00004 -0.00003 -0.00001 -0.00009 0.00005 0.00007 0.00000 -0.00014 0.00001 -0.00011 0.00005 0.00008 0.00011 0.00003 -0.00002 -0.00004 -0.00006 0.00001 0.00008 0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00005 0.00012 0.00009 0.00000 -0.00019 0.00011 -0.00013 0.00012 0.00006 0.00001 -0.00017 0.00007 -0.00010 -0.00020 -0.00013 -0.00002 0.00010 0.00017 0.00006 0.00000 -0.00019 0.00002 0.00020 -0.00013 0.00012 0.00089 0.00091 0.00084 -0.00086 -0.00096 -0.00107 -0.00196 -0.00206 -0.00213 0.00105 0.00099 0.00097 0.00102 0.00113 0.00118 0.00010 0.00005 0.00027 0.00013 0.00009 0.00030 0.00008 0.00003 0.00025 0.00057 0.00063 0.00058 0.00057 0.00063 0.00057 0.00048 0.00055 0.00049 -0.00040 -0.00040 -0.00043 -0.00041 -0.00041 -0.00044 -0.00028 -0.00029 -0.00031 0.00054 0.00049 0.00067 0.00047 0.00042 0.00060 0.00068 0.00063 0.00081 -0.00080 -0.00068 -0.00087 -0.00059 -0.00047 -0.00065 -0.00084 -0.00072 -0.00091 2.77365 2.76283 2.77118 2.78076 2.76988 1.87672 2.90673 2.92045 2.92247 2.09551 2.10658 2.10747 2.08946 2.09338 2.08467 2.08843 2.09111 2.09282 2.87590 2.10526 2.10198 2.10319 2.09880 2.89024 2.10117 2.10178 2.08419 2.09781 1.96843 1.97209 1.85220 1.93566 1.91885 1.86704 1.94820 1.89292 1.89881 1.88852 1.91807 1.91864 1.92911 1.92284 1.88687 1.93623 1.93036 1.92853 1.88243 1.89871 1.88610 1.93001 1.95110 1.93553 1.88230 1.87697 1.88529 1.89064 1.92219 1.93515 1.91556 1.91036 1.88999 1.89323 1.91447 1.92839 1.92353 1.90659 1.89771 1.84006 1.92931 1.92007 1.94278 1.92595 1.90512 1.93428 1.85180 1.93647 1.93013 1.90654 1.90408 -3.08057 1.09474 -0.97998 3.02700 -1.16107 0.93047 3.03698 -1.14438 0.94751 3.03268 -1.14910 0.95618 0.86511 2.96110 -1.25618 1.08545 -3.09673 -1.01251 -3.03470 -0.93369 1.15053 -0.97567 1.12534 -3.07363 -3.05648 1.13859 -0.94912 1.08053 -1.00759 -3.09530 -1.01114 -3.09926 1.09621 3.12412 1.02662 -1.07846 -1.00333 -3.10084 1.07726 1.08487 -1.01263 -3.11772 -1.38834 2.79865 0.71471 2.79559 0.69939 -1.38455 0.72361 -1.37259 2.82666 -1.05611 -3.10472 1.08267 3.13454 1.08593 -1.00987 1.01646 -1.03214 -3.12795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.007702 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191928e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 5 8 9 10 11 29 5 6 7 12 13 14 15 16 17 18 19 20 9 21 22 23 24 11 25 26 27 28 1.4677 1.4621 1.4665 1.4714 1.4656 0.9931 1.5382 1.5454 1.5465 1.1089 1.1148 1.1152 1.1057 1.1078 1.1032 1.1052 1.1066 1.1075 1.5219 1.114 1.1123 1.1129 1.1106 1.5295 1.1119 1.1122 1.1029 1.1101 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 9 11 5 5 5 6 6 7 1 1 1 4 4 13 4 4 4 15 15 16 4 4 4 18 18 19 1 1 1 9 9 21 2 2 2 8 8 23 2 2 2 11 11 25 3 3 3 10 10 27 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 10 29 6 7 12 7 12 12 4 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 112.7868 112.9987 106.1255 110.907 109.9426 106.9786 111.6204 108.4523 108.7937 108.2122 109.8967 109.9362 110.527 110.1659 108.1032 110.9362 110.6028 110.4989 107.8588 108.7877 108.0611 110.5808 111.7915 110.8996 107.8469 107.543 108.016 108.3187 110.1284 110.8761 109.7641 109.4495 108.296 108.4674 109.6875 110.4881 110.2202 109.2354 108.7366 105.4388 110.5487 110.0127 111.3073 110.3389 109.1523 110.826 106.1116 110.9502 110.5769 109.2444 109.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 10 10 10 9 9 9 29 29 29 6 6 6 7 7 7 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 6 6 6 12 12 12 1 1 1 21 21 21 22 22 22 2 2 2 25 25 25 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 4 13 14 9 21 22 8 23 24 11 25 26 10 27 28 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 23 24 2 23 24 2 23 24 3 27 28 3 27 28 3 27 -176.5543 62.6714 -56.1969 173.4832 -66.4695 53.3731 174.1181 -65.4502 54.4103 173.6995 -65.8953 54.7299 49.5085 169.5934 -72.0411 62.1861 -177.4323 -58.0278 -173.8832 -53.5017 65.9029 -55.9064 64.4751 -176.1203 -175.1558 65.2 -54.4138 61.8774 -57.7667 -177.3806 -57.9621 -177.6062 62.78 179.0218 58.8441 -61.767 -57.4635 -177.6412 61.7477 62.1746 -58.0031 -178.6142 -79.5766 160.3231 40.9119 160.1486 40.0484 -79.3629 41.4209 -78.6794 161.9094 -60.4647 -177.8482 62.0819 179.6294 62.2459 -57.824 58.2874 -59.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:6,7,11,10,9,8,5,4,3,2,1/E:(1,2)/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1;s2s8;s2;s3s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798084 0.000000 5.298660 2.797870 0.000000 2.418247 4.991990 7.083977 0.000000 1.421535 4.108243 6.405545 1.531210 0.000000 2.929382 4.825895 6.406873 1.530310 2.528463 0.000000 3.760932 6.402514 8.420368 1.527076 2.511637 2.509567 0.000000 1.421083 2.393929 4.976437 3.701281 2.349971 4.233344 4.860763 0.000000 2.392916 1.422499 4.108876 4.806807 3.679214 5.082117 6.135892 1.516565 0.000000 4.101128 1.420879 2.393891 6.252470 5.467477 5.990161 7.712724 3.679150 2.350219 0.000000 4.965137 2.392660 1.422350 6.808784 6.234556 6.205704 8.258064 4.781812 3.679688 1.516558 0.000000 2.635648 5.160921 7.409578 1.097541 2.148629 2.132967 2.147836 3.971254 4.884324 6.292560 6.925750 0.000000 2.059622 4.731818 7.211356 2.163259 1.096774 3.476111 2.719736 2.600547 3.991176 6.050575 6.993253 2.495395 0.000000 2.066305 4.271456 6.262889 2.169519 1.097162 2.776323 2.780960 2.590523 3.988810 5.687532 6.338856 3.063463 1.779392 0.000000 3.924467 5.760244 7.197290 2.174167 3.483132 1.095262 2.737154 5.277649 6.064491 6.828122 6.932765 2.482511 4.313549 3.779522 0.000000 3.314846 4.974645 6.256023 2.180618 2.790203 1.095348 2.794863 4.403624 5.333403 6.195381 6.301148 3.059579 3.788473 2.588488 1.771990 0.000000 2.626696 4.019022 5.537241 2.180049 2.795961 1.094850 3.470784 3.903750 4.452924 5.063173 5.213948 2.467391 3.799013 3.147481 1.766635 1.772318 0.000000 4.578154 7.135790 9.043946 2.172506 3.471082 2.748221 1.095125 5.792504 6.970384 8.382065 8.822317 2.487686 3.726079 3.788460 2.519603 3.138278 3.744479 0.000000 4.047393 6.816919 9.047204 2.172328 2.754016 3.469098 1.095209 4.990128 6.325526 8.130700 8.839435 2.493622 2.504335 3.134628 3.741360 3.805299 4.320102 1.769021 0.000000 4.109893 6.587749 8.396177 2.179050 2.784680 2.786142 1.095428 5.049209 6.400788 7.951641 8.419134 3.071080 3.086690 2.604979 3.107752 2.624843 3.805341 1.772244 1.772650 0.000000 2.069022 3.343108 5.965181 4.023127 2.605768 4.874387 4.989647 1.095541 2.151701 4.490606 5.728139 4.192600 2.372422 2.947961 5.876924 5.105051 4.688827 5.969239 4.875853 5.234990 0.000000 2.057081 2.633908 4.756373 4.003287 2.597635 4.368471 5.008305 1.096145 2.149732 3.970360 4.882188 4.527502 2.971820 2.352134 5.460201 4.260713 4.138365 5.987391 5.220761 4.956171 1.788342 0.000000 3.342292 2.069362 4.275817 5.752266 4.490923 6.082412 6.995157 2.152323 1.095466 2.612554 4.004462 5.875973 4.666782 4.667627 7.095310 6.241288 5.494810 7.890812 7.108133 7.185987 2.473612 2.497359 0.000000 2.633202 2.058287 4.725732 4.907233 3.965644 5.277862 6.284379 2.149689 1.096083 2.590349 3.984043 4.736193 4.165858 4.528229 6.158579 5.733173 4.596671 7.036464 6.405929 6.723133 2.496948 3.056713 1.788438 0.000000 4.260550 2.069189 3.342490 6.344136 5.678411 6.169917 7.845320 3.995632 2.606632 1.095488 2.150875 6.192734 6.181556 6.091200 6.924178 6.554653 5.202553 8.450824 8.207695 8.226752 4.679075 4.537853 2.979900 2.362118 0.000000 4.726287 2.056489 2.634756 7.014170 6.053749 6.862903 8.423018 3.992615 2.596673 1.096128 2.150449 7.099328 6.529494 6.191410 7.761336 6.994656 6.000789 9.171510 8.766524 8.606114 4.666794 4.175667 2.375661 2.956382 1.788409 0.000000 5.960904 3.348959 2.051011 7.819460 7.268942 7.209110 9.289734 5.735979 4.502237 2.164571 1.093412 7.864249 7.992228 7.413304 7.881965 7.344036 6.185058 9.825289 9.858789 9.486017 6.620793 5.884413 4.699235 4.673358 2.494311 2.507124 0.000000 4.759872 2.653222 2.043164 6.301774 5.963085 5.538626 7.753557 4.895965 3.989594 2.168299 1.094505 6.383229 6.810083 6.124876 6.151603 5.693802 4.500234 8.208058 8.416135 7.956265 5.895692 5.054491 4.561467 4.190719 2.520930 3.069522 1.781955 0.000000 4.597998 2.393440 0.972557 6.307832 5.599554 5.647010 7.586666 4.309798 3.691558 2.527975 1.949187 6.728603 6.433918 5.372804 6.489382 5.416032 4.860751 8.241311 8.222801 7.503294 5.336104 3.974956 3.953252 4.440428 3.535126 2.870578 2.847656 2.294200 0.000000 1.9377879 0.3830120 0.3401144 -9.93589 -9.93337 -9.93032 -9.89397 -9.87725 -9.86518 -0.96686 -0.94959 -0.92687 -0.73235 -0.70249 -0.65664 -0.60946 -0.60307 -0.56192 -0.54326 -0.50352 -0.46382 -0.46054 -0.44888 -0.43107 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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 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 -18.76284 -18.75314 -18.74030 -9.94419 -9.94103 -9.93589 -9.93337 -9.93032 -9.89397 -9.87725 -9.86518 -0.96686 -0.94959 -0.92687 -0.73235 -0.70249 -0.65664 -0.60946 -0.60307 -0.56192 -0.54326 -0.50352 -0.46382 -0.46054 -0.44888 -0.43107 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13228 0.85945 0.93803 0.90461 1.01262 1.21203 1.22989 0.17940 0.36529 0.41228 1.13226 0.85950 0.93615 0.89835 1.06498 1.09624 1.29698 0.23162 0.30640 0.44105 1.13227 0.85959 0.94199 0.88950 1.12448 1.34550 1.00158 0.35166 0.53949 0.25317 1.17430 0.81415 0.72785 0.52696 0.85994 0.86278 0.90883 0.02099 0.03434 0.15651 1.17437 0.81412 0.74872 0.58189 0.75627 0.94500 0.91117 0.01185 0.14905 0.15604 1.17423 0.81432 0.72702 0.67743 0.92953 0.87256 0.91965 0.21964 0.14691 0.22003 1.17422 0.81431 0.72610 0.68177 0.88093 0.92405 0.91722 0.14822 0.22936 0.21270 1.17433 0.81413 0.74785 0.58208 0.85751 0.86077 0.90895 0.04912 0.11600 0.14488 1.17433 0.81413 0.74833 0.58429 0.89434 0.76837 0.96109 0.08023 0.06383 0.17076 1.17434 0.81417 0.75113 0.56178 0.76644 0.93666 0.92443 0.03784 0.09171 0.17992 1.17433 0.81422 0.74667 0.59109 0.97075 0.90836 0.74366 0.22283 0.12444 0.05137 0.51961 0.26383 0.52387 0.29033 0.52155 0.30113 0.51587 0.27683 0.51496 0.28739 0.51235 0.23417 0.51467 0.26204 0.51599 0.27206 0.51435 0.27775 0.52064 0.30114 0.51945 0.28471 0.52044 0.29633 0.51882 0.27895 0.52066 0.29844 0.51926 0.27791 0.51935 0.27068 0.51952 0.27433 0.49172 0.15349 -1.6970 2.6680 -0.7294 3.2450 -74.0034 -66.4945 -68.0504 5.9117 -8.9203 2.4495 -4.4873 3.0216 1.4657 5.9117 -8.9203 2.4495 -26.6036 16.1380 1.7258 -0.5284 27.5611 -41.7598 4.2935 0.4368 -3.3742 8.3552 -3679.6847 -671.3639 -197.3251 90.0371 -131.0542 -6.1864 4.1538 16.7323 -11.7518 -718.4881 -628.5166 -146.9270 53.4964 -3.7104 1.0597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:6,7,11,10,9,8,5,4,3,2,1/E:(1,2)/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1;s2s8;s2;s3s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.024175 0.000000 5.663710 2.817356 0.000000 2.435407 5.194385 7.539995 0.000000 1.467659 4.273517 6.679591 1.538196 0.000000 2.940050 4.962417 6.957190 1.545444 2.539893 0.000000 3.802623 6.588239 8.814444 1.546503 2.525956 2.557599 0.000000 1.462082 2.425045 4.989309 3.769291 2.440059 4.261477 4.963446 0.000000 2.419240 1.466488 4.133696 4.841239 3.754656 5.039460 6.208276 1.521932 0.000000 4.283062 1.471434 2.466070 6.396941 5.625422 6.018038 7.859644 3.765156 2.449874 0.000000 5.221969 2.388048 1.465638 7.070014 6.401710 6.408724 8.469139 4.803231 3.736647 1.529514 0.000000 2.607008 5.424643 7.955736 1.108898 2.142868 2.168617 2.174003 4.002245 4.899166 6.495170 7.324471 0.000000 2.123768 4.939285 7.425210 2.193477 1.114782 3.512679 2.726286 2.728101 4.140881 6.291802 7.204947 2.517164 0.000000 2.124618 4.300608 6.361605 2.189199 1.115243 2.775086 2.823092 2.678070 4.038740 5.729475 6.298711 3.079431 1.805308 0.000000 3.907988 5.883530 7.808278 2.198225 3.505116 1.105707 2.834731 5.290037 5.981772 6.811745 7.151958 2.504302 4.364346 3.812645 0.000000 3.413861 5.114177 6.779246 2.195542 2.839201 1.107768 2.797731 4.515096 5.374872 6.238851 6.427191 3.096462 3.838658 2.618778 1.789135 0.000000 2.557547 4.098016 6.108285 2.190758 2.749202 1.103163 3.515774 3.816720 4.299832 5.025980 5.429355 2.527996 3.793883 3.055615 1.795896 1.789375 0.000000 4.617882 7.343184 9.531367 2.194229 3.493230 2.794240 1.105153 5.892522 7.031766 8.528212 9.085596 2.532365 3.751490 3.829475 2.620391 3.115426 3.819594 0.000000 4.102545 7.038411 9.399550 2.210604 2.787339 3.529050 1.106575 5.120754 6.446198 8.341351 9.088236 2.524243 2.521832 3.205874 3.839504 3.830460 4.374856 1.787587 0.000000 4.168017 6.706556 8.687564 2.200033 2.797870 2.834164 1.107479 5.158713 6.471865 8.040416 8.503337 3.103004 3.080153 2.639117 3.226300 2.621531 3.828475 1.784857 1.791389 0.000000 2.121266 3.370730 5.872891 4.161630 2.760742 4.969766 5.175836 1.114030 2.168867 4.592381 5.746325 4.276219 2.578541 3.119286 5.962226 5.278464 4.662696 6.153784 5.091821 5.433511 0.000000 2.129316 2.530135 4.610467 4.073629 2.668862 4.419630 5.104941 1.112316 2.163538 3.973023 4.723943 4.567921 3.043812 2.421424 5.512445 4.394596 4.068890 6.086237 5.333826 5.057904 1.804527 0.000000 3.368323 2.118709 4.253858 5.801158 4.587800 6.105721 7.091635 2.173891 1.112947 2.755342 4.067818 5.847740 4.789079 4.811066 7.067943 6.397254 5.402610 7.970745 7.222668 7.324507 2.393117 2.635398 0.000000 2.517218 2.127028 4.811503 4.796337 3.958680 5.012489 6.242325 2.159521 1.110633 2.679983 4.102273 4.610816 4.321243 4.497423 5.824632 5.556574 4.207180 6.958151 6.463294 6.680370 2.630787 3.064334 1.807278 0.000000 4.333664 2.133063 3.436979 6.311185 5.743227 5.899302 7.834359 4.105825 2.772356 1.111892 2.193547 6.243054 6.420295 6.027617 6.566002 6.289411 4.843093 8.401257 8.326064 8.147958 4.900723 4.545773 3.232803 2.536989 0.000000 4.896147 2.126589 2.720678 7.171982 6.252403 6.952722 8.611974 4.109045 2.676954 1.112243 2.181530 7.232928 6.777233 6.365303 7.787390 7.180562 5.997367 9.344521 8.992615 8.799360 4.736929 4.326071 2.512788 2.960438 1.812417 0.000000 6.204217 3.366862 2.064404 8.050132 7.436181 7.344562 9.479148 5.790030 4.594306 2.177545 1.102939 8.234490 8.228703 7.380510 8.014989 7.405301 6.325381 10.053403 10.105313 9.549394 6.684664 5.775848 4.810070 4.824830 2.555577 2.520896 0.000000 5.018130 2.636103 2.131659 6.557535 6.090541 5.702208 7.929649 4.891895 4.043488 2.165884 1.110118 6.855311 7.007422 5.966712 6.360112 5.682922 4.725419 8.454774 8.650189 7.945318 5.934121 4.796948 4.623731 4.329503 2.510505 3.095073 1.802686 0.000000 4.958126 2.329180 0.993112 6.829733 5.876300 6.352898 8.042346 4.217717 3.581716 2.530824 1.985674 7.313260 6.589780 5.489676 7.276894 6.126789 5.589693 8.815445 8.590162 7.872151 5.096988 3.714656 3.744315 4.409688 3.570418 2.849043 2.866007 2.438813 0.000000 2.0049171 0.3515907 0.3235405 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= 143 143 143 143 143 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4799 LenP2D= 15841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.37D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -540.311774169789 -540.376970726450 -0.065196556661 -540.561341698661 -0.184370972210 -540.570136737489 -0.008795038828 -540.573029139160 -0.002892401672 -540.573107957656 -0.000078818495 -540.573115198000 -0.000007240344 -540.573100278841 0.000014919159 -540.573100417165 -0.000000138323 -540.573100446084 -0.000000028919 -540.573100465299 -0.000000019215 -540.573100466400 -0.000000001100 -540.573100466519 -0.000000000119 -540.573100466513 0.000000000006 -540.573100467 14 5.387536698995e+02 -2.577626659892e+03 8.414590939347e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.67669942e-01 1.04967170e+00 -2.86955967e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 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 1 1 0.007955597 -0.013318184 -0.023019733 -0.011690631 -0.022491920 0.015632272 0.023033233 -0.009850947 0.023179858 0.003623774 -0.004513525 0.001807713 -0.015457789 -0.005737687 -0.003279857 0.004514602 -0.001992991 -0.003025165 -0.002624757 0.004226797 -0.000743550 0.013768415 0.000647892 0.001917956 -0.013811256 0.005589335 0.000032422 0.014868114 -0.003350215 -0.014057339 -0.007873612 0.002950222 -0.006700146 0.000658887 0.004470738 -0.006289812 -0.007943417 0.010831394 0.000984824 -0.002197837 -0.002917453 0.012312314 -0.004596509 -0.004853343 -0.002694497 0.000190532 -0.001939042 0.007590060 0.005914838 0.000885808 -0.001052437 -0.003431370 -0.004424191 -0.002590229 -0.004927312 0.006542380 -0.000007838 -0.000388086 -0.002031243 0.007161670 -0.002301551 0.012868821 0.001337910 0.002438637 0.001115629 0.012169477 0.005025604 0.010831356 0.004064500 -0.001726998 0.005479126 -0.009884899 0.001249791 0.004444997 -0.012419920 0.010109049 0.006609712 0.002430875 0.005827641 0.000589874 -0.000726665 -0.006437939 -0.003487729 -0.012468751 -0.013769650 0.002824392 0.008338986 0.023179858 0.008533339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.585841910724 -540.585862536199 -0.000020625475 -540.585862209045 0.000000327154 -540.585862730313 -0.000000521268 -540.585862735043 -0.000000004730 -540.585862736787 -0.000000001744 -540.585862736854 -0.000000000067 -540.585862736863 -0.000000000009 -540.585862737 8 5.379210085552e+02 -2.551025638042e+03 8.287486109657e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 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 -18.767983 -18.756789 -18.745053 -9.949396 -9.946400 -9.945303 -9.938858 -9.935960 -9.899551 -9.882834 -9.870397 -0.943096 -0.926641 -0.909235 -0.726492 -0.697568 -0.654106 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13239 0.85938 0.94344 0.91975 1.00086 1.25339 1.15770 0.20611 0.40306 0.40248 1.13238 0.85941 0.94200 0.91678 1.07365 1.11050 1.22755 0.27490 0.32934 0.43009 1.13237 0.85950 0.94737 0.90652 1.13802 1.31621 0.98004 0.38746 0.51731 0.26437 1.17434 0.81417 0.72701 0.54119 0.85140 0.86522 0.89432 0.02250 0.04892 0.13904 1.17446 0.81414 0.74670 0.60551 0.76020 0.93423 0.87812 0.03115 0.15500 0.13903 1.17426 0.81435 0.72553 0.68847 0.92316 0.86563 0.91417 0.21938 0.14929 0.21749 1.17427 0.81434 0.72441 0.69454 0.87601 0.91684 0.90747 0.15667 0.22809 0.20945 1.17440 0.81417 0.74641 0.60080 0.82321 0.88273 0.88657 0.04274 0.13465 0.13403 1.17441 0.81417 0.74740 0.60464 0.87289 0.77160 0.94442 0.08243 0.07458 0.16138 1.17443 0.81421 0.74936 0.59011 0.77212 0.92869 0.88374 0.06423 0.10781 0.16226 1.17440 0.81424 0.74462 0.60596 0.95280 0.91086 0.72556 0.20304 0.12839 0.06115 0.51463 0.27279 0.51546 0.30032 0.51339 0.30829 0.51161 0.28239 0.51003 0.29571 0.50823 0.23963 0.51064 0.26825 0.51121 0.27841 0.50976 0.28534 0.51276 0.30832 0.51043 0.29099 0.51305 0.30301 0.51023 0.28085 0.51229 0.29414 0.51209 0.28633 0.51496 0.27854 0.51218 0.28297 0.48188 0.16852 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O 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 H H -0.278556 -0.296605 -0.449159 -0.078104 -0.238535 -0.691730 -0.702085 -0.239712 -0.247911 -0.246955 -0.321020 0.212580 0.184211 0.178319 0.206001 0.194263 0.252142 0.221118 0.210374 0.204907 0.178925 0.198576 0.183942 0.208916 0.193567 0.201574 0.206505 0.204852 0.349598 0.00000 -7.26113200e-01 8.97762690e-01 -3.35481265e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8456 2.2819 -0.8527 3.0562 -76.5200 -66.3914 -68.1289 4.8120 -10.9780 3.0553 -6.1732 3.9554 2.2179 4.8120 -10.9780 3.0553 -51.9774 10.0998 -0.6922 4.0765 20.1839 -50.0249 2.7543 0.6034 -3.1621 8.4263 -4047.1447 -599.6947 -239.4368 57.9139 -219.1234 -19.1840 -5.2681 -17.2557 -15.9502 -728.6291 -690.9586 -147.9646 54.9870 -20.9862 7.2015 0 -540.5858627 5.131E-9 2.661E-5 -4.5896557,2.9407121,1.6489435,3.5776294,-8.1618759,2.2715348 C01 [X(C8H18O3)] -0.7261132 0.8977627 -0.3354813 @ 0.000069337 0.000016846 -0.000036837 -0.000047802 0.000019142 0.000062231 0.000019589 0.000028004 0.000066266 0.000014103 0.000010209 -0.000002589 -0.000086606 0.000001446 0.000066058 0.000001602 -0.000002034 0.000015146 -0.000005402 0.000007395 0.000006929 -0.000001779 -0.000024145 -0.000030888 -0.000007870 -0.000028040 -0.000000924 0.000097628 -0.000017323 -0.000060909 -0.000033626 0.000001068 -0.000095724 -0.000000076 -0.000001846 0.000005457 0.000011312 -0.000011931 -0.000015625 0.000011079 0.000008671 -0.000020063 0.000008590 0.000000814 0.000006944 -0.000010019 0.000001564 -0.000003507 -0.000003223 -0.000000536 -0.000001435 0.000002895 0.000003798 0.000002222 0.000004876 -0.000002335 -0.000004962 0.000001953 0.000003242 -0.000006105 0.000007578 0.000000967 -0.000002728 -0.000004639 0.000007944 -0.000001160 -0.000009239 -0.000003003 -0.000002208 0.000008395 0.000001110 -0.000003415 -0.000009783 0.000004246 0.000008848 -0.000020654 -0.000015778 0.000010227 -0.000012948 -0.000006702 0.000025646 -0.000006993 0.000011970 0.000012605 0.000001720 -0.000014762 0.000000500 144.0838 AuxInfo=1/0/N:6,7,11,10,9,8,5,4,3,2,1/E:(1,2)/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1;s2s8;s2;s3s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000029331 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:6,7,11,10,9,8,5,4,3,2,1/E:(1,2)/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1;s2s8;s2;s3s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6249.inp" -scrdir="/scratch/" chk=000029331-Freq.chk nprocshared=8 mem=31GB #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 000029331 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 16 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000030 0.050474 0.018995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.392294e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.7701398697 146 336 146 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:6,7,11,10,9,8,5,4,3,2,1/E:(1,2)/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1;s2s8;s2;s3s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.024176 0.000000 5.663710 2.817355 0.000000 2.435406 5.194385 7.539995 0.000000 1.467659 4.273518 6.679592 1.538195 0.000000 2.940050 4.962417 6.957190 1.545445 2.539894 0.000000 3.802624 6.588240 8.814444 1.546504 2.525956 2.557600 0.000000 1.462082 2.425045 4.989308 3.769291 2.440059 4.261477 4.963447 0.000000 2.419240 1.466489 4.133696 4.841238 3.754656 5.039460 6.208277 1.521932 0.000000 4.283063 1.471434 2.466070 6.396941 5.625423 6.018038 7.859645 3.765156 2.449875 0.000000 5.221969 2.388048 1.465638 7.070014 6.401710 6.408724 8.469139 4.803230 3.736648 1.529513 0.000000 2.607007 5.424643 7.955736 1.108898 2.142867 2.168617 2.174004 4.002245 4.899166 6.495170 7.324470 0.000000 2.123768 4.939285 7.425210 2.193477 1.114782 3.512680 2.726286 2.728101 4.140881 6.291803 7.204947 2.517164 0.000000 2.124617 4.300608 6.361606 2.189199 1.115244 2.775086 2.823093 2.678071 4.038740 5.729475 6.298711 3.079431 1.805309 0.000000 3.907988 5.883530 7.808278 2.198225 3.505116 1.105707 2.834731 5.290037 5.981772 6.811745 7.151958 2.504302 4.364346 3.812645 0.000000 3.413861 5.114177 6.779245 2.195542 2.839201 1.107768 2.797731 4.515096 5.374872 6.238851 6.427190 3.096462 3.838658 2.618778 1.789135 0.000000 2.557547 4.098016 6.108285 2.190758 2.749202 1.103163 3.515775 3.816721 4.299832 5.025980 5.429354 2.527997 3.793884 3.055615 1.795896 1.789375 0.000000 4.617882 7.343184 9.531367 2.194229 3.493230 2.794240 1.105152 5.892522 7.031766 8.528212 9.085596 2.532366 3.751490 3.829475 2.620390 3.115426 3.819594 0.000000 4.102545 7.038412 9.399550 2.210604 2.787339 3.529050 1.106575 5.120754 6.446197 8.341351 9.088236 2.524243 2.521832 3.205874 3.839504 3.830460 4.374857 1.787588 0.000000 4.168017 6.706556 8.687565 2.200034 2.797871 2.834164 1.107479 5.158714 6.471865 8.040416 8.503337 3.103004 3.080154 2.639117 3.226299 2.621531 3.828475 1.784856 1.791390 0.000000 2.121266 3.370731 5.872891 4.161629 2.760741 4.969766 5.175836 1.114029 2.168867 4.592382 5.746325 4.276218 2.578541 3.119285 5.962225 5.278463 4.662696 6.153783 5.091821 5.433511 0.000000 2.129316 2.530135 4.610466 4.073628 2.668863 4.419630 5.104941 1.112316 2.163538 3.973022 4.723943 4.567920 3.043812 2.421424 5.512445 4.394596 4.068890 6.086236 5.333826 5.057905 1.804527 0.000000 3.368324 2.118709 4.253857 5.801158 4.587800 6.105722 7.091636 2.173890 1.112947 2.755341 4.067817 5.847740 4.789080 4.811066 7.067942 6.397254 5.402611 7.970745 7.222668 7.324508 2.393118 2.635397 0.000000 2.517219 2.127028 4.811503 4.796337 3.958681 5.012489 6.242326 2.159521 1.110633 2.679983 4.102273 4.610816 4.321243 4.497424 5.824632 5.556574 4.207180 6.958151 6.463294 6.680371 2.630787 3.064334 1.807279 0.000000 4.333665 2.133063 3.436979 6.311184 5.743227 5.899301 7.834359 4.105825 2.772356 1.111892 2.193547 6.243054 6.420295 6.027617 6.566002 6.289411 4.843093 8.401256 8.326064 8.147958 4.900723 4.545773 3.232803 2.536989 0.000000 4.896147 2.126589 2.720678 7.171982 6.252403 6.952722 8.611975 4.109044 2.676954 1.112243 2.181530 7.232927 6.777233 6.365303 7.787390 7.180562 5.997366 9.344521 8.992615 8.799360 4.736929 4.326071 2.512787 2.960438 1.812418 0.000000 6.204218 3.366862 2.064404 8.050132 7.436181 7.344562 9.479148 5.790029 4.594306 2.177545 1.102939 8.234490 8.228703 7.380510 8.014989 7.405301 6.325380 10.053402 10.105312 9.549394 6.684664 5.775847 4.810070 4.824830 2.555577 2.520897 0.000000 5.018130 2.636103 2.131658 6.557534 6.090541 5.702207 7.929649 4.891894 4.043488 2.165884 1.110119 6.855310 7.007422 5.966712 6.360112 5.682921 4.725419 8.454774 8.650188 7.945318 5.934120 4.796947 4.623731 4.329503 2.510506 3.095073 1.802686 0.000000 4.958126 2.329180 0.993113 6.829732 5.876300 6.352898 8.042346 4.217717 3.581716 2.530824 1.985674 7.313259 6.589780 5.489676 7.276894 6.126789 5.589693 8.815444 8.590162 7.872151 5.096988 3.714655 3.744314 4.409689 3.570419 2.849043 2.866008 2.438813 0.000000 C8H18O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:6,7,11,10,9,8,5,4,3,2,1/E:(1,2)/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1;s2s8;s2;s3s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0049169 0.3515907 0.3235404 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= 5253 NPrTT= 25936 LenC2= 4799 LenP2D= 15841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.37D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 142 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -540.343931756189 -540.400740718324 -0.056808962135 -540.572437926565 -0.171697208241 -540.582153199167 -0.009715272602 -540.585732992428 -0.003579793261 -540.585829250962 -0.000096258534 -540.585837854083 -0.000008603121 -540.585870320307 -0.000032466224 -540.585870437789 -0.000000117482 -540.585870468858 -0.000000031069 -540.585870487650 -0.000000018792 -540.585870488868 -0.000000001218 -540.585870488999 -0.000000000132 -540.585870488994 0.000000000006 -540.585870489 14 5.379210356743e+02 -2.551025710673e+03 8.287486646398e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255582. IVT= 84848 IEndB= 84848 NGot= 4160749568 MDV= 4103082175 LenX= 4103082175 LenY= 4103060418 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749128 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179194. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.05D-15 1.11D-09 XBig12= 8.25D+01 1.58D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.05D-15 1.11D-09 XBig12= 8.24D+00 4.88D-01. 87 vectors produced by pass 2 Test12= 5.05D-15 1.11D-09 XBig12= 1.46D-02 1.33D-02. 87 vectors produced by pass 3 Test12= 5.05D-15 1.11D-09 XBig12= 2.93D-06 1.53D-04. 36 vectors produced by pass 4 Test12= 5.05D-15 1.11D-09 XBig12= 6.15D-11 8.02D-07. 3 vectors produced by pass 5 Test12= 5.05D-15 1.11D-09 XBig12= 3.18D-15 6.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.868 -1.515 94.529 3.328 -2.583 86.244 152.530 -2.292 140.389 2.467 -2.537 144.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT667.700S Wed May 3 07:15:27 2017 -18.76798 -18.75678 -18.74505 -9.94940 -9.94640 -9.94530 -9.93886 -9.93596 -9.89955 -9.88283 -9.87040 -0.94309 -0.92664 -0.90923 -0.72649 -0.69757 -0.65411 -0.60755 -0.59814 -0.55509 -0.54143 -0.50024 -0.45663 -0.45097 -0.44065 -0.42183 -0.41114 -0.39760 -0.38587 -0.37509 -0.36422 -0.35194 -0.34784 -0.33662 -0.33390 -0.32409 -0.29294 -0.28719 -0.28031 -0.27467 -0.26764 -0.25992 -0.21414 -0.20730 -0.19897 0.03825 0.05936 0.08299 0.08447 0.08920 0.10529 0.10706 0.12262 0.12562 0.12778 0.13376 0.13833 0.15050 0.15358 0.16115 0.16485 0.16674 0.17864 0.18472 0.18999 0.19343 0.19723 0.20411 0.20957 0.21417 0.21910 0.22721 0.23970 0.25604 0.28335 0.28779 0.29296 0.30183 0.30599 0.32120 0.32620 0.33002 0.34062 0.34473 0.35049 0.36541 0.37870 0.38949 0.39619 0.40778 0.43467 0.44685 0.45566 0.48674 0.51091 0.51561 0.55514 0.64969 0.68998 0.72435 0.78620 0.80563 0.85342 0.85900 0.87614 0.88233 0.89199 0.91246 0.93546 0.94711 0.95867 0.96613 0.97908 0.99477 1.01823 1.03028 1.04265 1.05006 1.05693 1.08237 1.10085 1.10869 1.12297 1.13578 1.16613 1.17900 1.19288 1.21878 1.24485 1.27741 1.34664 1.35110 1.63987 1.74956 1.77391 22.45782 22.49203 22.51779 22.56807 22.59643 22.62137 22.63633 22.67176 41.48746 41.52265 41.54430 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O 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 H H -0.278607 -0.296608 -0.449144 -0.077942 -0.238593 -0.691738 -0.702165 -0.239658 -0.247977 -0.246918 -0.321073 0.212556 0.184226 0.178329 0.205993 0.194254 0.252135 0.221123 0.210387 0.204909 0.178916 0.198576 0.183976 0.208940 0.193542 0.201578 0.206517 0.204864 0.349601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.278607 -0.296608 -0.099543 0.134614 0.123962 -0.039355 -0.065745 0.137834 0.144939 0.148201 0.090309 0.00000 7.25168725e-01 -8.83685775e-01 -3.72947857e-01 1.17867664e+02 -1.51480757e+00 9.45288605e+01 3.32765483e+00 -2.58329471e+00 8.62444859e+01 -0.7141 0.0004 0.0006 0.0010 4.8743 14.8592 24.4597 30.2723 37.3572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3150 30.0596 37.0915 73.3306 87.3752 128.5841 139.9213 164.1059 196.8043 201.7334 230.3075 268.2408 291.8010 324.8357 357.5257 421.3665 447.6751 467.9211 507.2930 530.0659 786.2397 822.3387 845.6553 873.4180 913.1730 915.0382 921.2622 948.9277 970.4294 1002.2301 1006.1748 1038.4312 1067.9856 1078.2324 1097.0226 1110.5522 1138.0143 1152.5624 1188.9077 1190.3402 1197.9653 1215.3072 1230.5203 1254.1948 1294.6182 1328.3660 1335.5907 1340.2717 1348.2117 1375.8443 1385.2085 1386.5549 1396.3216 1413.0205 1453.3677 1456.5293 1463.1829 1465.2405 1468.5937 1471.5083 1480.6982 1482.7015 1490.7555 2898.5801 2918.0627 2931.6281 2940.2087 2948.1531 2968.3237 2968.3501 2973.5525 2974.8247 2992.7578 2996.0137 2999.1968 3058.4518 3066.5661 3074.0073 3081.4732 3095.4922 3534.7709 4.5738 2.6092 3.2180 4.0227 3.8062 2.5678 2.9392 3.3746 1.1852 1.9808 1.1017 2.4400 2.8196 2.4873 2.4780 1.9782 2.9066 1.1877 2.5451 2.6233 2.1706 2.8020 2.5194 2.7309 1.6286 1.5469 1.2079 1.4371 1.7579 2.5357 3.1141 2.9370 3.6983 2.9228 1.8619 2.8263 2.0191 1.6861 1.5393 1.2221 1.1896 1.2313 1.2647 1.1205 1.3242 1.1796 1.2783 1.3597 1.3893 1.2194 1.2442 1.3305 1.2964 1.5291 1.0879 1.0818 1.0876 1.0587 1.0478 1.0822 1.0567 1.0663 1.0599 1.0543 1.0568 1.0557 1.0580 1.1036 1.0449 1.0645 1.0400 1.1006 1.0858 1.0993 1.1033 1.0992 1.0988 1.0987 1.0968 1.0990 1.0651 0.0013 0.0014 0.0026 0.0127 0.0171 0.0250 0.0339 0.0535 0.0270 0.0475 0.0344 0.1034 0.1415 0.1546 0.1866 0.2069 0.3432 0.1532 0.3859 0.4343 0.7906 1.1164 1.0615 1.2274 0.8002 0.7631 0.6040 0.7624 0.9754 1.5007 1.8575 1.8660 2.4853 2.0020 1.3202 2.0538 1.5406 1.3197 1.2820 1.0202 1.0059 1.0715 1.1283 1.0385 1.3076 1.2264 1.3434 1.4390 1.4878 1.3600 1.4066 1.5071 1.4892 1.7988 1.3539 1.3522 1.3719 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