Gaussian 09 GINC-KIMIK2105 CBGUSER 000118010 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:11,10,8,9,7,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25OC3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s5;s4;s3;s6s7;s4;s6;s3;s5;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30750.inp" -scrdir="/scratch/" chk=000118010.chk nprocshared=8 mem=21GB #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 000118010 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 11 3 25 3 4 5 8 12 7 10 6 13 9 11 9 14 15 16 17 18 19 20 21 22 23 24 1.4316 0.9724 1.4936 1.395 1.395 1.531 1.0944 1.3948 1.4937 1.3949 1.0872 1.395 1.4913 1.3948 1.0868 1.0963 1.094 1.0955 1.0868 1.0939 1.0949 1.096 1.0954 1.0945 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 1 2 2 8 2 2 7 2 2 6 5 5 9 4 4 9 3 3 3 15 15 16 6 6 7 4 4 4 19 19 20 6 6 6 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 25 4 5 5 2 8 12 8 12 12 7 10 10 6 13 13 9 11 11 9 14 14 15 16 17 16 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 107.5897 120.9397 119.0654 119.9949 109.9275 108.656 105.0449 112.6803 110.9184 109.3101 120.013 120.9493 119.0376 119.9932 120.9231 119.0767 119.999 120.0169 119.9841 119.9893 120.9609 119.0498 110.9454 111.9625 110.3868 108.2238 106.5945 108.5393 120.0106 120.7089 119.2804 111.3503 110.5984 111.4183 109.7272 106.5284 107.0485 110.9851 110.0683 111.3256 108.8033 106.9866 108.5704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 4 4 4 5 5 5 3 3 5 5 3 3 4 4 1 1 1 2 2 2 12 12 12 2 2 10 10 2 2 2 7 7 7 2 2 13 13 5 5 11 11 5 5 5 9 9 9 4 4 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 10 10 6 6 6 6 9 9 9 9 11 11 11 11 11 11 9 9 9 9 2 8 12 1 8 12 1 8 12 7 10 7 10 6 13 6 13 15 16 17 15 16 17 15 16 17 9 14 9 14 19 20 21 19 20 21 9 11 9 11 7 18 7 18 22 23 24 22 23 24 6 18 6 18 178.9274 -57.3417 59.5406 -147.016 91.6329 -31.2839 33.0668 -88.2843 148.7989 -179.9154 0.0559 0.0011 179.9724 179.9173 0.8902 -0.0008 -179.0278 -59.4323 179.5424 58.504 62.6391 -58.3862 -179.4246 -173.5496 65.4251 -55.6133 -0.0004 -179.9794 -179.9722 0.0487 -54.842 67.4397 -173.622 125.1296 -112.5888 6.3496 -0.0002 179.9829 179.0448 -0.9721 0.0009 -179.8944 -179.9822 0.1225 -35.0628 85.4451 -154.1175 144.9203 -94.5718 25.8657 -0.0006 179.8962 179.9789 -0.1244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4302 LenP2D= 15111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.71D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00135 0.00299 0.00352 0.00539 0.01591 0.01637 0.01771 0.01992 0.02104 0.02153 0.02162 0.02198 0.02316 0.05230 0.05357 0.05534 0.06194 0.06880 0.07048 0.07200 0.07260 0.07952 0.14507 0.15114 0.15883 0.15937 0.15997 0.16002 0.16005 0.16017 0.16037 0.16045 0.16233 0.16737 0.17256 0.18110 0.20603 0.22377 0.23550 0.24090 0.24867 0.26235 0.26469 0.29381 0.33127 0.33374 0.33951 0.34110 0.34166 0.34201 0.34226 0.34264 0.34295 0.34339 0.34383 0.34693 0.34963 0.35209 0.35260 0.35499 0.41795 0.42486 0.43026 0.46011 0.46410 0.46924 0.48983 0.52943 RFO step: Lambda=-1.28069297D-08. 1 2 3 0.00107167 0.00000153 0.00000000 0.00000148 0.00000002 0.00000002 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 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 2.79449 1.87199 2.88316 2.69839 2.67018 2.92600 2.09961 2.67607 2.87569 2.67824 2.06930 2.67458 2.87153 2.67021 2.07326 2.08675 2.08699 2.09372 2.07295 2.09172 2.09265 2.08516 2.09172 2.08981 2.08619 1.89402 2.10535 2.08361 2.09359 1.87759 1.92089 1.90135 1.95345 1.90937 1.90055 2.05919 2.13568 2.08827 2.12770 2.05810 2.09707 2.05887 2.10686 2.11739 2.12328 2.07559 2.08431 1.91425 1.94322 1.94043 1.88658 1.89688 1.88097 2.10370 2.08992 2.08955 1.96265 1.95157 1.92989 1.86558 1.87382 1.87598 1.94014 1.94506 1.94599 1.86683 1.87907 1.88326 -3.02088 -0.88838 1.19421 -2.69437 1.47662 -0.63144 0.48555 -1.62664 2.54848 -3.09702 0.05506 0.00603 -3.12508 3.10019 -0.06812 -0.00334 3.11154 -1.00134 -3.08860 1.09698 1.08560 -1.00166 -3.09926 -3.08442 1.11151 -0.98609 -0.00177 -3.14009 3.12964 -0.00868 -1.08259 1.01646 3.10621 2.06965 -2.11448 -0.02474 -0.00373 3.12561 -3.11803 0.01131 0.00802 -3.14006 -3.12125 0.01386 -1.16676 0.91399 3.01957 1.96216 -2.24027 -0.13469 -0.00538 -3.14049 3.13292 -0.00219 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00005 -0.00006 0.00002 0.00000 -0.00002 0.00005 -0.00003 -0.00005 0.00001 0.00004 -0.00002 -0.00008 0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00005 0.00001 -0.00002 0.00003 -0.00003 -0.00001 -0.00004 0.00011 0.00006 -0.00011 0.00001 -0.00003 -0.00003 -0.00001 0.00004 0.00004 -0.00004 0.00000 -0.00003 -0.00002 0.00004 0.00005 -0.00004 0.00000 0.00002 -0.00016 0.00002 0.00002 0.00009 0.00002 -0.00002 0.00002 0.00000 -0.00010 0.00004 0.00001 -0.00005 0.00005 0.00005 -0.00017 0.00007 0.00006 0.00003 -0.00007 0.00008 -0.00019 -0.00029 -0.00022 0.00037 0.00032 0.00042 0.00057 0.00052 0.00062 0.00027 0.00002 0.00007 -0.00019 -0.00015 -0.00022 0.00005 -0.00002 -0.00011 -0.00005 0.00003 -0.00016 -0.00009 -0.00002 -0.00024 -0.00017 -0.00010 -0.00008 -0.00010 0.00016 0.00014 -0.00058 -0.00069 -0.00060 -0.00084 -0.00095 -0.00085 -0.00015 -0.00039 -0.00008 -0.00032 0.00014 0.00018 0.00038 0.00042 -0.00233 -0.00235 -0.00216 -0.00258 -0.00260 -0.00241 -0.00002 -0.00007 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00005 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00005 -0.00006 0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00004 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00001 -0.00002 0.00004 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00005 -0.00001 0.00004 0.00003 0.00001 0.00010 0.00013 0.00008 0.00013 0.00015 0.00010 -0.00006 0.00007 -0.00009 0.00004 -0.00003 -0.00004 0.00000 -0.00002 -0.00008 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 -0.00002 -0.00001 -0.00001 0.00014 0.00005 0.00002 -0.00007 -0.00015 -0.00012 -0.00015 -0.00002 0.00001 -0.00002 0.00004 -0.00013 0.00006 -0.00011 0.00001 -0.00003 0.00018 0.00014 -0.00075 -0.00067 -0.00069 -0.00093 -0.00085 -0.00086 -0.00011 -0.00006 -0.00002 0.00003 -0.00002 0.00003 0.00005 -0.00007 0.00007 0.00001 -0.00002 0.00007 -0.00002 -0.00009 0.00001 0.00009 -0.00002 -0.00010 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00004 -0.00006 0.00002 -0.00002 0.00009 -0.00010 0.00000 -0.00003 0.00008 0.00002 -0.00011 0.00005 -0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00007 0.00004 0.00005 -0.00018 0.00004 0.00001 0.00008 0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00003 0.00002 -0.00004 0.00004 0.00004 -0.00016 0.00008 0.00005 0.00009 -0.00013 0.00007 -0.00015 -0.00025 -0.00021 0.00047 0.00045 0.00050 0.00069 0.00068 0.00073 0.00021 0.00009 -0.00002 -0.00014 -0.00017 -0.00026 0.00005 -0.00004 -0.00019 -0.00012 -0.00004 -0.00024 -0.00017 -0.00009 -0.00025 -0.00018 -0.00010 0.00006 -0.00005 0.00018 0.00007 -0.00073 -0.00082 -0.00074 -0.00086 -0.00094 -0.00087 -0.00011 -0.00052 -0.00002 -0.00043 0.00015 0.00015 0.00056 0.00056 -0.00308 -0.00303 -0.00285 -0.00350 -0.00345 -0.00327 -0.00013 -0.00013 -0.00002 -0.00002 2.79447 1.87202 2.88321 2.69832 2.67025 2.92601 2.09959 2.67614 2.87567 2.67814 2.06931 2.67467 2.87151 2.67011 2.07328 2.08674 2.08701 2.09370 2.07296 2.09175 2.09264 2.08515 2.09176 2.08975 2.08621 1.89400 2.10544 2.08351 2.09359 1.87756 1.92097 1.90136 1.95334 1.90942 1.90053 2.05916 2.13572 2.08826 2.12773 2.05807 2.09708 2.05885 2.10689 2.11738 2.12331 2.07552 2.08435 1.91429 1.94304 1.94047 1.88659 1.89696 1.88098 2.10370 2.08993 2.08954 1.96258 1.95160 1.92990 1.86554 1.87386 1.87602 1.93997 1.94513 1.94604 1.86692 1.87894 1.88333 -3.02104 -0.88863 1.19400 -2.69390 1.47707 -0.63094 0.48625 -1.62597 2.54921 -3.09681 0.05514 0.00601 -3.12522 3.10001 -0.06838 -0.00329 3.11150 -1.00153 -3.08871 1.09695 1.08536 -1.00182 -3.09935 -3.08467 1.11133 -0.98619 -0.00171 -3.14014 3.12982 -0.00861 -1.08333 1.01564 3.10546 2.06879 -2.11542 -0.02561 -0.00385 3.12508 -3.11805 0.01088 0.00817 -3.13992 -3.12068 0.01442 -1.16984 0.91096 3.01672 1.95866 -2.24372 -0.13796 -0.00551 -3.14062 3.13290 -0.00221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.005703 0.001072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.637174e-08 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 11 3 25 3 4 5 8 12 7 10 6 13 9 11 9 14 15 16 17 18 19 20 21 22 23 24 1.4788 0.9906 1.5257 1.4279 1.413 1.5484 1.1111 1.4161 1.5217 1.4173 1.095 1.4153 1.5195 1.413 1.0971 1.1043 1.1044 1.1079 1.097 1.1069 1.1074 1.1034 1.1069 1.1059 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 1 1 1 2 2 8 2 2 7 2 2 6 5 5 9 4 4 9 3 3 3 15 15 16 6 6 7 4 4 4 19 19 20 6 6 6 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 4 4 4 5 5 5 3 3 5 5 3 3 4 4 1 1 1 2 2 2 12 12 12 2 2 10 10 2 2 2 7 7 7 2 2 13 13 5 5 11 11 5 5 5 9 9 9 4 4 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 10 10 6 6 6 6 9 9 9 9 11 11 11 11 11 11 9 9 9 2 8 12 1 8 12 1 8 12 7 10 7 10 6 13 6 13 15 16 17 15 16 17 15 16 17 9 14 9 14 19 20 21 19 20 21 9 11 9 11 7 18 7 18 22 23 24 22 23 24 6 18 6 -173.0839 -50.9003 68.4229 -154.3758 84.6042 -36.1788 27.8202 -93.1998 146.0173 -177.4459 3.1546 0.3455 -179.054 177.6277 -3.9028 -0.1913 178.2781 -57.3727 -176.9637 62.8526 62.2002 -57.3908 -177.5745 -176.724 63.685 -56.4987 -0.1013 -179.9139 179.3151 -0.4975 -62.0281 58.2389 177.9725 118.5821 -121.1509 -1.4174 -0.2138 179.0841 -178.6498 0.6482 0.4593 -179.9124 -178.8342 0.7941 -66.8504 52.3677 173.0084 112.4237 -128.3582 -7.7174 -0.3085 -179.9369 179.5032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,8,9,7,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25OC3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s5;s4;s3;s6s7;s4;s6;s3;s5;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.395374 0.000000 1.431588 1.493598 0.000000 3.636958 1.394950 2.513785 0.000000 2.760256 1.394971 2.490214 2.416081 0.000000 4.121820 2.416043 3.776091 2.789660 1.394931 0.000000 4.753764 2.416183 3.791737 1.394835 2.790020 2.416107 0.000000 2.407380 2.517556 1.530963 3.371860 3.317438 4.550050 4.589915 0.000000 4.947519 2.789738 4.283207 2.415729 2.416115 1.394973 1.394759 5.072738 0.000000 4.217305 2.514030 2.931063 1.493740 3.791936 4.283265 2.489866 3.594452 3.775692 0.000000 5.038679 3.781947 4.989037 4.280949 2.500216 1.491288 3.781640 5.664047 2.499839 5.774532 0.000000 2.015074 2.143774 1.094399 2.674693 3.350822 4.518521 4.042689 2.156307 4.793064 2.563700 5.821842 0.000000 2.470387 2.164898 2.705153 3.407465 1.087227 2.145222 3.877062 3.370402 3.395048 4.676264 2.691093 3.685304 0.000000 5.720912 3.407386 4.675953 2.164793 3.876685 3.394452 1.086773 5.413644 2.144404 2.704953 4.643074 4.760946 4.963639 0.000000 2.672771 2.809681 2.178437 3.838185 3.149910 4.334322 4.857622 1.096266 5.061870 4.372399 5.229104 3.071895 2.971051 5.763509 0.000000 3.372290 2.791631 2.189428 3.212456 3.751379 4.783065 4.373222 1.094034 5.040098 3.179392 5.998286 2.554195 4.045343 5.041823 1.774501 0.000000 2.656725 3.460654 2.170788 4.306948 4.260900 5.559378 5.594759 1.095453 6.121940 4.304553 6.625897 2.469087 4.164424 6.385680 1.757204 1.777369 0.000000 6.002067 3.876495 5.370004 3.395777 3.405741 2.162308 2.146924 6.123545 1.086818 4.635961 2.718849 5.858700 4.296713 2.454011 6.063133 6.037153 7.184895 0.000000 4.234647 2.806154 2.834929 2.148893 4.131611 4.796577 3.248865 3.031161 4.443934 1.093926 6.262840 2.493760 4.889445 3.513474 3.881233 2.389234 3.650015 5.339897 0.000000 4.076334 2.877794 2.996111 2.140265 4.175406 4.783662 3.167119 3.920389 4.379584 1.094865 6.249115 2.295952 4.966794 3.386569 4.809319 3.714547 4.442727 5.250790 1.789959 0.000000 5.293626 3.423144 4.012088 2.151347 4.565697 4.783478 2.581676 4.583157 3.973750 1.096043 6.246794 3.646718 5.537367 2.332108 5.312473 4.022224 5.305656 4.636717 1.755046 1.761727 0.000000 4.762673 4.036490 5.026660 4.783946 2.673240 2.143319 4.509446 5.781039 3.344933 6.254563 1.095381 5.876649 2.481191 5.440259 5.311243 6.297818 6.635166 3.674626 6.732508 6.585865 6.851201 0.000000 5.494544 4.242240 5.377024 4.768805 2.982609 2.131173 4.288226 5.771374 3.047754 6.235839 1.094460 6.303327 3.046664 5.118466 5.173939 6.042485 6.743011 3.191143 6.577820 6.838309 6.692200 1.780598 0.000000 5.931209 4.535934 5.842832 4.788973 3.378262 2.147536 4.016855 6.615769 2.640800 6.252698 1.095377 6.578594 3.699423 4.697572 6.253545 6.883026 7.598018 2.440168 6.863349 6.706883 6.580651 1.760903 1.778001 0.000000 0.972448 3.229071 1.958700 4.382683 3.705248 5.080463 5.593782 2.533615 5.881369 4.720824 5.977448 2.240818 3.352071 6.515953 2.896383 3.544319 2.356884 6.946172 4.587291 4.482432 5.815643 5.661057 6.384529 6.888744 0.000000 1.5248516 0.8981560 0.6269377 -9.88635 -9.88551 -9.88423 -9.88269 -9.88037 -9.87507 -0.94218 -0.78316 -0.71905 -0.69570 -0.65404 -0.64809 -0.58740 -0.57295 -0.53307 -0.49758 -0.45939 -0.43430 -0.41002 -0.40226 -0.38970 -0.37781 -0.37312 -0.36690 -0.34610 -0.34492 -0.34120 -0.33178 -0.31687 -0.29501 -0.29122 -0.28564 -0.26511 -0.21858 -0.20778 -0.19690 -0.02402 -0.01451 0.04920 0.09141 0.10008 0.11096 0.11487 0.11933 0.13517 0.14041 0.14373 0.15191 0.15925 0.16898 0.17102 0.17809 0.18054 0.18837 0.19631 0.20199 0.21770 0.23558 0.24403 0.24991 0.25619 0.26985 0.28372 0.30022 0.31071 0.31448 0.32101 0.33010 0.33168 0.36314 0.37015 0.39159 0.39693 0.41193 0.41805 0.42926 0.43190 0.43465 0.43667 0.44964 0.46007 0.48128 0.48375 0.51727 0.52284 0.54711 0.58041 0.60009 0.65182 0.66338 0.68195 0.68920 0.74457 0.75150 0.79134 0.80062 0.82546 0.89426 0.91612 0.91995 0.93811 0.97443 0.98710 1.01682 1.03758 1.04213 1.07449 1.08211 1.09272 1.10167 1.12161 1.12453 1.17827 1.19928 1.21511 1.22021 1.25638 1.30994 1.34771 1.40659 1.46710 1.74018 22.32871 22.54706 22.58851 22.60561 22.64972 22.65308 22.66768 22.73570 22.74470 22.84400 41.53371 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 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 -18.75124 -9.94604 -9.89690 -9.89366 -9.89333 -9.88635 -9.88551 -9.88423 -9.88269 -9.88037 -9.87507 -0.94218 -0.78316 -0.71905 -0.69570 -0.65404 -0.64809 -0.58740 -0.57295 -0.53307 -0.49758 -0.45939 -0.43430 -0.41002 -0.40226 -0.38970 -0.37781 -0.37312 -0.36690 -0.34610 -0.34492 -0.34120 -0.33178 -0.31687 -0.29501 -0.29122 -0.28564 -0.26511 -0.21858 -0.20778 -0.19690 -0.02402 -0.01451 0.04920 0.09141 0.10008 0.11096 0.11487 0.11933 0.13517 0.14041 0.14373 0.15191 0.15925 0.16898 0.17102 0.17809 0.18054 0.18837 0.19631 0.20199 0.21770 0.23558 0.24403 0.24991 0.25619 0.26985 0.28372 0.30022 0.31071 0.31448 0.32101 0.33010 0.33168 0.36314 0.37015 0.39159 0.39693 0.41193 0.41805 0.42926 0.43190 0.43465 0.43667 0.44964 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-0.01846 0.01595 0.01158 -0.04227 0.01965 -0.14049 -0.03832 -0.06730 -0.02176 0.01204 0.08900 0.29115 0.03457 -0.29884 -0.06425 0.09595 -0.01402 -0.03516 0.09800 -0.15401 0.30812 0.73675 0.36534 -0.28584 0.06898 -0.32045 0.33296 0.38235 -0.28421 0.33444 -0.07764 -0.04431 -0.05097 -0.17143 -0.00862 -0.38443 -0.31691 -0.04281 0.11804 -0.04464 0.02948 -0.01235 -0.01199 0.68621 -0.00073 -0.00836 -0.00648 0.00724 -0.00420 -0.00115 -0.00343 -0.00047 0.00924 -0.00259 -0.02966 0.00065 -0.00024 0.00058 0.00052 0.00112 0.00042 -0.00047 0.00028 0.00058 0.00070 0.00030 0.00873 -0.01321 0.01141 0.01976 -0.00437 0.00602 -0.02834 -0.03598 0.04379 0.03502 0.10037 -0.02532 0.07304 -0.01198 -0.00311 -0.02499 -0.02604 0.00570 0.02808 0.01780 -0.05786 -0.00057 0.02258 -0.02032 0.02569 -0.01498 0.09230 0.02478 -0.02278 -0.00383 -0.03754 0.09244 1.11991 0.32985 -0.16927 -0.06881 0.10043 -0.14393 -0.10009 -0.62870 0.05343 0.79430 -0.17165 0.16172 -0.38086 0.02567 -0.05277 -0.55987 -0.16028 -0.13234 0.12450 -0.04927 0.23514 -0.06873 -0.38522 -0.41615 -0.06078 0.19215 -0.02227 -0.12232 -0.40298 0.09793 0.05403 -0.03674 0.26234 0.31811 0.07083 0.09710 0.02940 0.24272 -0.27319 0.29458 0.01462 -0.26100 0.31996 0.05232 0.03667 -0.41416 0.34440 -0.22599 -0.20452 -0.32088 0.35557 -0.10040 0.04019 0.07626 0.36116 0.19042 0.10469 -0.47469 -0.35235 0.67760 -0.48272 -1.71104 -0.76384 -0.18044 -0.05562 0.30391 -0.23426 0.23323 0.25062 -0.24953 0.19654 0.39790 -0.03859 0.04235 -0.11480 -0.25736 -0.26156 -0.11714 -0.25147 -0.23079 0.02536 0.63258 -0.16351 -0.12184 -0.05720 -0.01005 -0.02603 0.03595 0.01485 0.00229 0.00807 -0.01453 -0.01428 -0.01430 -0.02182 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13229 0.85950 0.94102 0.91356 1.07803 1.10606 1.28056 0.30835 0.34635 0.48808 1.17430 0.81381 0.75602 0.37493 0.90609 0.93522 0.78907 -0.15030 -0.16111 0.19118 1.17434 0.81400 0.74143 0.60906 0.93680 0.78676 0.86710 0.17899 0.02312 0.10285 1.17432 0.81388 0.75383 0.37733 0.92130 0.91480 0.78238 -0.06588 -0.16725 0.21562 1.17431 0.81389 0.74916 0.55834 0.92398 0.95322 0.76812 0.09074 0.27532 0.23661 1.17435 0.81399 0.75831 0.34629 0.92364 0.91935 0.76360 -0.20433 -0.19323 0.21114 1.17435 0.81399 0.75340 0.51818 0.92585 0.93939 0.76962 0.06329 0.21494 0.25394 1.17424 0.81427 0.73059 0.66871 0.91106 0.93190 0.88222 0.19949 0.27480 0.13704 1.17435 0.81401 0.75186 0.53604 0.93787 0.92465 0.77314 0.21560 0.06167 0.24728 1.17415 0.81425 0.72380 0.71936 0.92022 0.90841 0.92654 0.22323 0.21721 0.22397 1.17415 0.81428 0.72559 0.71451 0.91050 0.91558 0.92950 0.19921 0.20829 0.23137 0.52805 0.25583 0.51690 0.20836 0.52202 0.24136 0.51081 0.24246 0.51382 0.26037 0.51637 0.27872 0.52155 0.24219 0.51572 0.26034 0.51322 0.25182 0.51542 0.25205 0.51391 0.25765 0.51284 0.25464 0.51476 0.26401 0.49972 0.15865 1.6505 0.6774 0.8516 1.9769 -54.3155 -63.9618 -70.5789 -0.9861 -0.6346 -1.7481 8.6366 -1.0098 -7.6268 -0.9861 -0.6346 -1.7481 13.4029 7.9519 -3.6040 -3.5155 -12.6232 -7.9291 0.7782 0.0044 -0.1564 0.7333 -1352.5881 -839.4660 -205.2597 -96.2737 -40.2146 -41.3635 7.7248 -13.3243 1.8801 -366.9557 -285.9556 -183.1019 15.4070 -6.5970 0.2846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,8,9,7,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25OC3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s5;s4;s3;s6s7;s4;s6;s3;s5;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.424316 0.000000 1.478781 1.525704 0.000000 3.729541 1.427926 2.566428 0.000000 2.745596 1.412996 2.537666 2.459749 0.000000 4.141732 2.474302 3.857856 2.875277 1.417261 0.000000 4.826148 2.437608 3.847439 1.416115 2.798022 2.455971 0.000000 2.480908 2.547421 1.548372 3.355197 3.405929 4.641876 4.578876 0.000000 4.997178 2.828262 4.352930 2.470273 2.427553 1.415326 1.413016 5.107534 0.000000 4.380683 2.584787 3.020802 1.521747 3.871527 4.396489 2.540305 3.582636 3.853266 0.000000 5.042100 3.863158 5.086992 4.394670 2.552950 1.519547 3.856136 5.800910 2.558887 5.915819 0.000000 2.118440 2.165247 1.111065 2.721249 3.384055 4.594265 4.104040 2.178540 4.862889 2.656216 5.910396 0.000000 2.340720 2.155145 2.699775 3.438407 1.095028 2.183311 3.892562 3.479103 3.427530 4.737383 2.766912 3.658993 0.000000 5.811384 3.432372 4.732306 2.170675 3.895120 3.444341 1.097124 5.382517 2.173339 2.723705 4.730600 4.824600 4.989637 0.000000 2.710263 2.812687 2.183658 3.788850 3.225198 4.393062 4.796326 1.104262 5.049387 4.335387 5.347985 3.093049 3.116404 5.680936 0.000000 3.446809 2.800372 2.204899 3.134673 3.828609 4.861520 4.309143 1.104387 5.040344 3.080763 6.135237 2.557454 4.160961 4.943846 1.787889 0.000000 2.778204 3.512027 2.205571 4.313842 4.368726 5.672058 5.608479 1.107949 6.180373 4.306280 6.780907 2.510431 4.284971 6.375985 1.797437 1.787222 0.000000 6.059715 3.925149 5.449804 3.456530 3.427049 2.178750 2.176444 6.163752 1.096955 4.716539 2.771066 5.939910 4.343997 2.495841 6.053602 6.041084 7.247848 0.000000 4.484124 2.946474 3.017865 2.197151 4.275072 4.941687 3.280522 3.085399 4.519342 1.106890 6.440462 2.704315 5.034089 3.484962 3.892278 2.336583 3.712145 5.404210 0.000000 4.202080 2.912692 3.002544 2.189648 4.240541 4.919639 3.289013 3.817220 4.516830 1.107381 6.409462 2.279762 4.981834 3.510350 4.711209 3.522456 4.341796 5.408472 1.778689 0.000000 5.445102 3.487403 4.108518 2.171041 4.630362 4.875821 2.617665 4.615276 4.029740 1.103421 6.367862 3.735521 5.592130 2.332554 5.313774 3.993182 5.346944 4.693267 1.780922 1.782731 0.000000 5.044154 4.245193 5.344910 4.893528 2.923476 2.179131 4.462742 6.249932 3.244626 6.386781 1.106891 6.104815 2.909010 5.347673 5.857717 6.715385 7.148981 3.466340 6.996688 6.714264 6.883664 0.000000 5.083216 4.191140 5.227113 4.911962 2.832475 2.181897 4.540779 5.702893 3.337529 6.414878 1.105880 6.179373 2.746876 5.458730 5.060468 6.099127 6.638461 3.611915 6.779388 6.951679 6.956083 1.778311 0.000000 6.078506 4.652989 5.992690 4.914399 3.469288 2.181106 4.079299 6.665866 2.670184 6.403969 1.103967 6.764458 3.833524 4.761075 6.223151 6.873089 7.691539 2.423544 6.971031 6.980632 6.689542 1.784787 1.786704 0.000000 0.990616 3.285072 2.024525 4.518444 3.694190 5.101910 5.706256 2.584139 5.951183 4.952911 5.960844 2.429111 3.211303 6.655425 2.872680 3.625872 2.464088 7.022283 4.899730 4.684897 6.047111 5.949599 5.911009 7.012591 0.000000 1.4602004 0.8796635 0.6044825 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4292 LenP2D= 15002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.25D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.782041403010 -463.870528538683 -0.088487135673 -464.041377572085 -0.170849033402 -464.047891809247 -0.006514237162 -464.051025252023 -0.003133442776 -464.051275830834 -0.000250578811 -464.051287474681 -0.000011643847 -464.051249151414 0.000038323267 -464.051249301215 -0.000000149801 -464.051249319697 -0.000000018482 -464.051249367635 -0.000000047938 -464.051249371502 -0.000000003868 -464.051249371737 -0.000000000235 -464.051249371749 -0.000000000012 -464.051249371751 -0.000000000002 -464.051249372 15 4.624016943660e+02 -2.298153606945e+03 7.627663206879e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 2818572288 MDV= 2772496189 LenX= 2772496189 LenY= 2772476704 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.49361970e-01 2.66498209e-01 3.35049506e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017860574 -0.025113742 -0.013952540 0.003411672 -0.012793857 -0.003601023 0.012958509 0.008791352 0.006170128 0.004234460 0.016628676 0.000862953 -0.000411891 -0.004129754 0.003272925 -0.009215190 -0.006990090 -0.001278623 -0.008106374 0.002336735 0.001755371 0.001176974 0.001645419 0.005547425 -0.005770356 0.008097659 -0.000139530 0.002358356 0.009378835 0.000343089 -0.006411252 -0.005504956 -0.002853318 0.002966403 0.015078960 0.000251243 0.004163792 -0.004042925 -0.002932920 0.001041996 0.006821360 -0.000220832 -0.005413187 -0.003023651 0.001527834 0.000482091 0.005414207 0.004320242 0.009007644 0.000267725 -0.000106119 -0.007126517 -0.000130850 -0.000112032 0.008556890 0.000117496 0.002375808 0.007650625 0.000842909 -0.004949877 -0.002961034 0.004304457 -0.000016424 0.001061519 -0.006525614 -0.000719061 -0.003708130 -0.005120741 0.006532474 -0.006134855 0.001516950 0.000199714 0.014048429 -0.007866560 -0.002276907 0.025113742 0.006951352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.061915812780 -464.061959805409 -0.000043992628 -464.061888831067 0.000070974342 -464.061888937466 -0.000000106399 -464.061888953143 -0.000000015677 -464.061888987013 -0.000000033870 -464.061888990932 -0.000000003919 -464.061888991071 -0.000000000139 -464.061888991081 -0.000000000010 -464.061888991091 -0.000000000010 -464.061888991 10 4.616065865609e+02 -2.277834065056e+03 7.531096903135e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 2818572288 MDV= 2772496189 LenX= 2772496189 LenY= 2772476704 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -18.756450 -9.954478 -9.905456 -9.901877 -9.900911 -9.892131 -9.892104 -9.890523 -9.890503 -9.884144 -9.882343 -0.924348 -0.771670 -0.711101 -0.689729 -0.649419 -0.643225 -0.585950 -0.569336 -0.526315 -0.494903 -0.450292 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22.597886 22.632713 22.642564 22.653674 22.714048 22.724956 22.816180 41.516880 29.118482 15.960107 15.955634 15.956230 15.954002 15.954734 15.956404 15.955041 15.955962 15.953388 15.956090 2.513668 1.492861 1.508158 1.561413 1.542235 1.379937 1.511793 1.498595 1.428753 1.467114 1.434829 1.143941 1.356485 1.193476 1.259018 1.041136 1.162177 0.937995 1.123625 1.275394 1.231857 1.172467 1.226458 1.663532 1.038034 1.463438 1.889271 2.061048 1.288675 1.259836 1.402900 1.436021 1.437608 1.229839 1.440150 1.179093 1.162779 1.323331 1.433043 1.201708 0.944137 1.118094 1.026905 1.167952 1.131349 1.194202 1.144876 1.003826 1.110711 1.298035 1.090952 1.499217 1.137708 1.098703 1.385235 1.315997 1.369533 1.489003 1.481829 1.257536 1.587774 1.526117 1.383258 1.832391 1.914953 1.967974 2.248712 2.337666 1.780070 2.088636 1.806604 1.872801 2.304351 1.709750 1.806717 1.772617 1.884789 1.814634 2.306641 1.820378 1.885807 2.220829 2.288899 3.381895 2.583459 2.144571 2.329051 2.346163 2.405100 2.638704 2.511848 3.183274 3.027226 3.152580 2.975710 2.894466 3.019653 2.829879 2.886309 2.640334 2.704344 2.621306 2.710992 2.724986 2.623117 2.774549 2.740402 2.773361 2.771029 2.664930 2.704709 2.649165 2.722113 2.875560 2.946007 4.840754 57.411849 57.415924 57.410766 57.402943 57.385551 57.395841 57.389528 57.394286 57.397116 57.385115 105.849062 4.616065865609D+02 PT1652.100S 2017-08-28T17:57:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C H H H H H H H H H H H H H H -0.453796 0.370800 -0.234463 0.279678 -0.543691 0.486889 -0.426949 -0.724327 -0.436477 -0.851139 -0.822989 0.216124 0.274736 0.236624 0.246730 0.225806 0.204918 0.236257 0.223939 0.234960 0.232531 0.228448 0.232525 0.221236 0.341631 0.00000 -9.89213 -9.89210 -9.89052 -9.89050 -9.88414 -9.88234 -0.92435 -0.77167 -0.71110 -0.68973 -0.64942 -0.64323 -0.58595 -0.56934 -0.52632 -0.49490 -0.45029 -0.42942 -0.40359 -0.40040 -0.38542 -0.37430 -0.36605 -0.36007 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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 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 -18.75645 -9.95448 -9.90546 -9.90188 -9.90091 -9.89213 -9.89210 -9.89052 -9.89050 -9.88414 -9.88234 -0.92435 -0.77167 -0.71110 -0.68973 -0.64942 -0.64323 -0.58595 -0.56934 -0.52632 -0.49490 -0.45029 -0.42942 -0.40359 -0.40040 -0.38542 -0.37430 -0.36605 -0.36007 -0.34794 -0.34421 -0.33763 -0.33065 -0.31948 -0.29371 -0.29062 -0.28065 -0.27008 -0.21998 -0.20705 -0.19695 -0.02584 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0.00258 0.00438 0.01086 -0.06470 -0.01211 0.02757 0.03489 -0.01204 -0.01533 0.09655 0.01460 -0.02695 -0.00260 -0.04262 0.08427 1.09078 0.15723 -0.27929 0.12866 -0.14413 -0.46724 -0.34074 -0.69455 -0.04342 0.51632 0.11890 0.16949 -0.33465 0.09555 0.27245 0.14273 0.20225 -0.03282 0.29987 -0.04614 -0.03883 0.06941 -0.34916 0.31602 -0.13923 -0.08785 0.16330 -0.36877 0.06924 0.00903 -0.02031 -0.01209 0.19252 -0.20114 -0.08074 -0.07321 -0.00231 -0.44462 0.03408 0.24005 -0.23500 -0.18117 0.01730 0.11074 -0.04720 -0.42957 -0.00219 -0.19820 -0.04062 0.37045 -0.32625 0.14244 -0.15624 0.09150 -0.29024 0.13494 -0.37697 -0.22188 -0.38541 0.98996 -1.21974 -1.02131 -0.69265 -0.13260 -0.02961 0.28139 -0.06150 0.01525 0.33866 -0.07657 -0.11547 0.35756 -0.16540 -0.07829 -0.05100 -0.31738 0.03797 -0.01910 -0.24144 -0.17158 0.06223 0.53340 -0.17366 -0.06755 -0.04697 0.01371 -0.01886 0.02410 0.01941 -0.00651 0.01196 -0.01244 -0.01073 -0.00778 -0.02893 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13237 0.85945 0.94460 0.92724 1.08821 1.04609 1.29758 0.33840 0.32329 0.51343 1.17438 0.81387 0.75360 0.42484 0.89258 0.91885 0.77903 -0.14609 -0.14894 0.20487 1.17444 0.81403 0.73892 0.62906 0.92108 0.75312 0.86925 0.16658 0.02477 0.10740 1.17439 0.81394 0.75173 0.42145 0.90690 0.89870 0.77440 -0.07010 -0.17210 0.21775 1.17435 0.81393 0.74765 0.58545 0.91242 0.94925 0.76110 0.05421 0.27187 0.24250 1.17442 0.81404 0.75655 0.38573 0.90926 0.90728 0.75715 -0.19978 -0.18134 0.21065 1.17440 0.81403 0.75317 0.53185 0.91273 0.93096 0.76663 0.05676 0.20454 0.26038 1.17427 0.81431 0.72829 0.68295 0.90715 0.92870 0.87010 0.20201 0.27146 0.13611 1.17440 0.81405 0.75182 0.55003 0.92910 0.91297 0.76869 0.20698 0.07395 0.25597 1.17419 0.81429 0.72192 0.73338 0.91137 0.89884 0.91882 0.22741 0.21428 0.22346 1.17420 0.81431 0.72336 0.73073 0.89867 0.90730 0.92357 0.20234 0.20809 0.23265 0.51863 0.27887 0.51186 0.20991 0.51741 0.25756 0.50732 0.24943 0.50963 0.26321 0.51085 0.28388 0.51693 0.25528 0.51024 0.26602 0.50854 0.26169 0.51192 0.25710 0.50766 0.25980 0.50893 0.26468 0.51162 0.26916 0.49021 0.16967 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.470659 0.333005 -0.198668 0.282944 -0.512714 0.466055 -0.405450 -0.715344 -0.437963 -0.837968 -0.815226 0.202506 0.278227 0.225027 0.243254 0.227153 0.205268 0.227792 0.223743 0.229761 0.230976 0.232540 0.226394 0.219226 0.340118 0.00000 6.81014174e-01 2.13127936e-01 3.51779651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7310 0.5417 0.8941 2.0222 -54.2088 -63.0389 -71.3467 -0.9357 0.1455 -1.6367 8.6560 -0.1741 -8.4819 -0.9357 0.1455 -1.6367 11.6066 6.7378 -4.4640 -0.7791 -14.3563 -4.4918 0.5121 0.2932 -0.0688 -0.7274 -1394.3509 -871.1054 -205.4530 -105.3064 -41.7620 -58.0346 0.8186 -14.4539 -1.3571 -367.2140 -299.3897 -190.8230 12.7127 -8.8403 -0.4534 0 -464.061889 4.613E-9 1.721E-5 6.4355301,-0.1294486,-6.3060816,-0.6956936,0.1081409,-1.2168206 C01 [X(C10H14O1)] 0.6810142 0.2131279 0.3517797 @ -0.000010796 0.000000050 0.000007021 0.000003330 0.000045057 -0.000009800 0.000018373 -0.000000153 0.000004152 0.000032792 -0.000023249 -0.000006733 -0.000044760 -0.000005721 0.000013863 0.000041578 -0.000055769 0.000005458 -0.000054678 -0.000031950 -0.000012092 0.000001760 -0.000010872 0.000013852 0.000017894 0.000049012 -0.000008979 -0.000014708 0.000007629 -0.000012149 0.000013564 -0.000012339 0.000017964 0.000000253 -0.000003855 0.000006773 0.000005587 -0.000001551 0.000007961 0.000000656 0.000003067 -0.000015084 -0.000002417 0.000014685 0.000008211 -0.000007212 0.000016775 -0.000002132 -0.000003050 0.000012750 0.000008997 -0.000003825 -0.000001884 -0.000005087 -0.000000898 0.000002386 -0.000004934 0.000001402 -0.000006309 -0.000005600 -0.000004831 -0.000002299 -0.000016090 0.000003100 0.000000590 -0.000004080 -0.000000437 0.000011417 0.000000830 -0.000007452 -0.000006732 -0.000006654 0.000014775 -0.000000735 0.000014332 136.1064 AuxInfo=1/0/N:11,10,8,9,7,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25OC3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s5;s4;s3;s6s7;s4;s6;s3;s5;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000118010 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,8,9,7,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25OC3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s5;s4;s3;s6s7;s4;s6;s3;s5;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1497.inp" -scrdir="/scratch/" chk=000118010-Freq.chk nprocshared=8 mem=21GB #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 000118010 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000158 0.000038 0.066891 0.015528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.204718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 599.0559097860 138 320 138 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,8,9,7,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25OC3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s5;s4;s3;s6s7;s4;s6;s3;s5;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.424316 0.000000 1.478780 1.525704 0.000000 3.729541 1.427926 2.566428 0.000000 2.745597 1.412996 2.537667 2.459749 0.000000 4.141732 2.474301 3.857856 2.875277 1.417260 0.000000 4.826148 2.437607 3.847439 1.416115 2.798021 2.455971 0.000000 2.480907 2.547421 1.548372 3.355197 3.405929 4.641876 4.578876 0.000000 4.997178 2.828261 4.352930 2.470272 2.427553 1.415326 1.413015 5.107534 0.000000 4.380682 2.584787 3.020801 1.521747 3.871527 4.396489 2.540306 3.582636 3.853266 0.000000 5.042100 3.863158 5.086992 4.394670 2.552950 1.519547 3.856136 5.800910 2.558887 5.915819 0.000000 2.118440 2.165247 1.111064 2.721249 3.384055 4.594265 4.104040 2.178539 4.862888 2.656216 5.910396 0.000000 2.340720 2.155146 2.699775 3.438408 1.095028 2.183311 3.892562 3.479103 3.427530 4.737383 2.766912 3.658993 0.000000 5.811384 3.432372 4.732306 2.170675 3.895120 3.444342 1.097124 5.382517 2.173339 2.723706 4.730601 4.824600 4.989637 0.000000 2.710263 2.812686 2.183658 3.788850 3.225198 4.393062 4.796325 1.104262 5.049387 4.335387 5.347984 3.093049 3.116404 5.680935 0.000000 3.446809 2.800373 2.204900 3.134674 3.828609 4.861521 4.309144 1.104388 5.040344 3.080763 6.135238 2.557455 4.160962 4.943846 1.787889 0.000000 2.778204 3.512028 2.205572 4.313843 4.368726 5.672058 5.608479 1.107949 6.180373 4.306281 6.780907 2.510432 4.284972 6.375985 1.797438 1.787222 0.000000 6.059715 3.925148 5.449804 3.456530 3.427048 2.178750 2.176444 6.163751 1.096956 4.716539 2.771066 5.939910 4.343997 2.495841 6.053601 6.041084 7.247848 0.000000 4.484124 2.946474 3.017866 2.197151 4.275072 4.941687 3.280522 3.085399 4.519341 1.106889 6.440462 2.704315 5.034089 3.484961 3.892278 2.336583 3.712146 5.404210 0.000000 4.202080 2.912692 3.002544 2.189648 4.240541 4.919639 3.289014 3.817220 4.516829 1.107380 6.409462 2.279762 4.981834 3.510350 4.711209 3.522456 4.341797 5.408472 1.778689 0.000000 5.445101 3.487402 4.108517 2.171040 4.630362 4.875821 2.617665 4.615275 4.029739 1.103421 6.367862 3.735521 5.592130 2.332554 5.313773 3.993181 5.346944 4.693267 1.780921 1.782730 0.000000 5.044155 4.245193 5.344911 4.893529 2.923477 2.179132 4.462742 6.249932 3.244627 6.386782 1.106891 6.104815 2.909010 5.347674 5.857717 6.715386 7.148982 3.466341 6.996689 6.714265 6.883664 0.000000 5.083216 4.191140 5.227113 4.911962 2.832474 2.181897 4.540779 5.702893 3.337529 6.414878 1.105879 6.179373 2.746876 5.458730 5.060468 6.099128 6.638462 3.611915 6.779388 6.951679 6.956082 1.778310 0.000000 6.078507 4.652989 5.992690 4.914399 3.469288 2.181107 4.079298 6.665866 2.670184 6.403969 1.103967 6.764458 3.833524 4.761076 6.223151 6.873089 7.691540 2.423544 6.971031 6.980632 6.689542 1.784787 1.786704 0.000000 0.990617 3.285073 2.024525 4.518445 3.694191 5.101909 5.706256 2.584139 5.951183 4.952911 5.960844 2.429112 3.211303 6.655425 2.872679 3.625873 2.464088 7.022284 4.899731 4.684898 6.047111 5.949599 5.911009 7.012592 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:11,10,8,9,7,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25OC3CC3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s5;s4;s3;s6s7;s4;s6;s3;s5;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4602005 0.8796635 0.6044825 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= 4465 NPrTT= 22428 LenC2= 4292 LenP2D= 15002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.25D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.813704841948 -463.891307283725 -0.077602441777 -464.049177488449 -0.157870204724 -464.057143338307 -0.007965849858 -464.061525239535 -0.004381901228 -464.061887467692 -0.000362228157 -464.061901792747 -0.000014325055 -464.061903087898 -0.000001295151 -464.061847874150 0.000055213748 -464.061847864030 0.000000010120 -464.061847985191 -0.000000121161 -464.061848045649 -0.000000060458 -464.061848047801 -0.000000002152 -464.061848047857 -0.000000000056 -464.061848047892 -0.000000000035 -464.061848047907 -0.000000000015 -464.061848048 16 4.616068402154e+02 -2.277834503295e+03 7.531099052454e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419072. IVT= 77896 IEndB= 77896 NGot= 2818572288 MDV= 2772495957 LenX= 2772495957 LenY= 2772476472 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.20D+02 6.84D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 5.48D+01 1.24D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.49D-01 6.65D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 2.52D-05 7.10D-04. 40 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 2.26D-09 6.19D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 2.12D-13 4.62D-08. 2 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 2.70D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 345 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.203 3.617 122.666 -1.891 -0.084 67.362 237.650 4.918 228.966 -8.833 2.816 104.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT618.200S 2017-08-28T17:58:37.000+02:00 -18.75645 -9.95448 -9.90545 -9.90187 -9.90090 -9.89212 -9.89210 -9.89051 -9.89050 -9.88413 -9.88234 -0.92435 -0.77166 -0.71110 -0.68973 -0.64942 -0.64322 -0.58595 -0.56933 -0.52631 -0.49490 -0.45029 -0.42941 -0.40359 -0.40039 -0.38541 -0.37429 -0.36605 -0.36006 -0.34793 -0.34420 -0.33763 -0.33065 -0.31948 -0.29371 -0.29061 -0.28065 -0.27008 -0.21998 -0.20705 -0.19695 -0.02584 -0.02135 0.04397 0.08385 0.09500 0.10554 0.11180 0.11551 0.11789 0.13573 0.14022 0.14492 0.15339 0.16107 0.16719 0.17187 0.17694 0.18727 0.19127 0.19620 0.21118 0.22383 0.24164 0.24976 0.25423 0.26737 0.27646 0.28831 0.29786 0.30937 0.31539 0.33314 0.33596 0.35031 0.35286 0.37615 0.38221 0.39195 0.39983 0.42048 0.42657 0.42892 0.43603 0.44922 0.45423 0.46077 0.47046 0.50124 0.51262 0.54125 0.57185 0.58474 0.63642 0.64751 0.65508 0.68501 0.73441 0.74668 0.78699 0.78745 0.82744 0.89101 0.89876 0.91899 0.93697 0.97237 0.98107 1.00898 1.02326 1.03667 1.07090 1.07573 1.09083 1.09539 1.11631 1.11870 1.15990 1.18965 1.20602 1.21645 1.25213 1.30509 1.34385 1.38152 1.46597 1.70868 22.32353 22.54372 22.58264 22.59789 22.63271 22.64257 22.65368 22.71406 22.72496 22.81619 41.51687 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.470662 0.333045 -0.198707 0.282936 -0.512696 0.466040 -0.405451 -0.715313 -0.437980 -0.837898 -0.815204 0.202507 0.278233 0.225021 0.243242 0.227143 0.205256 0.227792 0.223723 0.229743 0.230966 0.232531 0.226391 0.219220 0.340123 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.130539 0.333045 0.003800 0.282936 -0.234463 0.466040 -0.180430 -0.039672 -0.210188 -0.153466 -0.137062 0.00000 6.98394676e-01 1.71821934e-01 3.40091792e-01 1.39202573e+02 3.61703227e+00 1.22666311e+02 -1.89143997e+00 -8.39446649e-02 6.73624082e+01 -15.4091 -0.0009 -0.0005 -0.0005 5.8626 6.3785 25.3204 63.1434 113.6804 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 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 24.5777 63.1233 113.6651 130.5273 156.8728 182.2692 250.6403 264.5946 279.0048 292.5051 334.7518 348.1986 412.1299 457.0674 465.1502 504.8430 565.0466 603.4052 703.9373 737.8827 755.8056 819.0101 851.5534 912.2396 924.0469 954.6061 978.7883 1003.6847 1014.4303 1037.6168 1048.5960 1053.2733 1076.0335 1112.7753 1157.5411 1192.3854 1222.2225 1253.6907 1289.4587 1301.2617 1359.8595 1383.8890 1388.5681 1395.5090 1403.5544 1414.7717 1463.1698 1468.7574 1469.8956 1471.2812 1475.7481 1481.4838 1498.0900 1587.1148 1626.3205 2953.2205 2968.5035 2973.8402 2974.5231 3040.6134 3053.0563 3067.3256 3078.2435 3080.5899 3093.1235 3110.9882 3135.9830 3148.6575 3562.3929 1.0368 3.2758 2.0944 2.0954 1.5971 2.8462 1.1307 2.3345 1.3429 2.3943 3.1136 3.5812 2.8139 4.6005 2.7921 3.3363 4.0019 3.3097 4.9193 3.1022 3.7586 1.2555 2.7993 2.6801 1.3258 1.3532 1.6400 1.5491 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