Gaussian 09 GINC-KIMIK2064 CBGUSER 000104174 EM64L-G09RevD.01 28-Jul-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 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,9,5,6,7,8,11,3,4,10,2,1/E:(4,5)(6,7)/CRV:1.3,8.3,11.3,12.1/rA:31OO1CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s11;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13432.inp" -scrdir="/scratch/" chk=000104174.chk nprocshared=4 mem=3GB #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 000104174 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 12 13 13 10 11 10 5 6 9 14 7 8 10 15 7 16 17 8 18 19 20 21 22 23 24 25 26 12 13 27 28 29 30 31 1.3711 1.3812 1.2244 1.5347 1.5347 1.5276 1.0981 1.5287 1.5289 1.4978 1.0983 1.5272 1.0976 1.0966 1.5272 1.0965 1.0976 1.098 1.097 1.0969 1.098 1.0954 1.0951 1.0951 1.4948 1.3376 1.095 1.0944 1.0947 1.085 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 5 5 5 6 6 9 7 7 7 8 8 10 3 3 3 7 7 16 3 3 3 8 8 18 4 4 4 5 5 20 4 4 4 6 6 22 3 3 3 24 24 25 1 1 2 1 1 12 11 11 11 27 27 28 11 11 30 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 11 6 9 14 9 14 14 8 10 15 10 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 24 25 26 25 26 26 2 4 4 12 13 13 27 28 29 28 29 29 30 31 31 113.9871 110.8529 110.668 108.3317 110.6723 108.3284 107.8785 111.4439 109.8826 107.7766 109.2685 109.7642 108.6533 111.651 109.9164 109.9281 109.1834 109.2382 106.7976 111.6869 109.9257 109.9009 109.2294 109.1655 106.8048 111.5393 110.5753 110.0489 108.643 109.5343 106.3533 111.5515 110.1103 110.1016 109.358 109.3311 106.2426 111.351 110.7549 110.753 108.0097 108.0173 107.8201 127.497 108.9223 123.5786 116.2163 120.1451 123.6386 112.0208 110.5402 110.0898 107.8655 107.8678 108.3341 120.9904 121.3818 117.6278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 10 10 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 6 6 6 14 14 14 8 8 8 10 10 10 15 15 15 7 7 7 10 10 10 15 15 15 7 7 8 8 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 13 13 13 1 1 12 12 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 2 4 12 13 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 24 25 26 24 25 26 24 25 26 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 1 2 1 2 1 2 4 20 21 4 20 21 4 20 21 4 22 23 4 22 23 4 22 23 27 28 29 27 28 29 30 31 30 31 0.0021 179.4721 90.067 -89.9956 54.7842 -66.538 176.1838 177.9762 56.6541 -60.6241 -63.9474 174.7304 57.4522 -54.7338 -176.1446 66.579 -177.9234 60.6658 -56.6106 63.9998 -57.411 -174.6874 -61.6411 58.5669 178.1426 61.6555 -178.1365 -58.5608 -179.9936 -59.7856 59.7901 54.668 -66.3464 176.4511 175.9372 54.9229 -62.2796 -65.8258 173.1598 55.9573 -54.6044 -176.2144 66.9655 -176.2307 62.1593 -54.6608 64.715 -56.8951 -173.7152 149.3979 -31.1068 -88.037 91.4584 31.7044 -148.8003 -55.011 67.1235 -177.0913 66.7354 -171.1301 -55.345 -176.8096 -54.6751 61.1101 54.894 176.9388 -67.1214 176.7071 -61.248 54.6917 -66.8442 55.2007 171.1405 178.5143 -61.1588 58.4922 -1.4206 118.9062 -121.4428 -0.0232 -179.9981 179.9093 -0.0656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6073 LenP2D= 20374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.63D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00362 0.00406 0.00543 0.00576 0.00678 0.00865 0.01885 0.01947 0.02003 0.02322 0.03016 0.03281 0.03640 0.03798 0.03925 0.04169 0.04520 0.04531 0.04767 0.04846 0.04898 0.05357 0.05486 0.05534 0.05559 0.05699 0.06072 0.06972 0.07204 0.07409 0.07999 0.08081 0.08257 0.08310 0.08683 0.08951 0.12091 0.13340 0.14998 0.15597 0.15821 0.15909 0.15991 0.16000 0.16001 0.16012 0.16053 0.16232 0.17921 0.18881 0.20300 0.23952 0.24769 0.25898 0.27430 0.27827 0.28313 0.28665 0.29162 0.29330 0.29683 0.30214 0.32880 0.33574 0.33884 0.33898 0.33923 0.33950 0.33955 0.34010 0.34028 0.34068 0.34109 0.34144 0.34208 0.34230 0.34252 0.34288 0.34586 0.35184 0.35420 0.36090 0.45825 0.51740 0.58400 0.92763 RFO step: Lambda=-8.71168085D-07. 1 2 3 0.00248162 0.00000352 0.00000000 0.00000143 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.67933 2.73414 2.36005 2.92892 2.92869 2.91553 2.10178 2.93316 2.95013 2.86924 2.08989 2.92076 2.09920 2.09363 2.91954 2.09379 2.09904 2.09242 2.09258 2.09134 2.09373 2.09283 2.09039 2.09044 2.84941 2.55554 2.08275 2.08486 2.09048 2.06634 2.06551 2.10810 1.91754 1.94696 1.87911 1.94634 1.87832 1.89284 1.92427 1.93751 1.91613 1.90534 1.89267 1.88698 1.96200 1.89842 1.91645 1.91215 1.91097 1.86108 1.95798 1.91764 1.90036 1.91158 1.91158 1.86219 1.93889 1.89524 1.91814 1.92371 1.92024 1.86608 1.93473 1.91598 1.89570 1.92486 1.91736 1.87399 1.93296 1.94265 1.94324 1.87988 1.87988 1.88255 2.15541 1.92228 2.20489 2.02573 2.03323 2.22020 1.92010 1.93329 1.92886 1.90460 1.89390 1.88218 2.11675 2.10089 2.06553 0.05378 -3.12311 0.99016 -2.24071 0.95661 -1.16414 3.08852 3.12424 1.00349 -1.02703 -1.08415 3.07828 1.04776 -0.96261 -3.09341 1.15614 -3.13060 1.02179 -1.01185 1.07864 -1.05215 -3.08579 -1.08013 1.01070 3.11184 1.07121 -3.12115 -1.02001 3.13647 -1.05589 1.04525 0.97308 -1.14521 3.10233 3.08677 0.96848 -1.06716 -1.11105 3.05385 1.01821 -0.97890 -3.10975 1.12922 -3.11168 1.04065 -1.00356 1.11941 -1.01144 -3.05565 2.34335 -0.83479 -1.81505 1.29000 0.24063 -2.93750 -0.97848 1.12304 -3.10651 1.13442 -3.04725 -0.99361 -3.11350 -1.01197 1.04166 0.98799 3.11364 -1.10727 3.12223 -1.03530 1.02698 -1.12432 1.00134 3.06361 2.98361 -1.19235 0.89257 -0.05763 2.04959 -2.14867 0.08085 -3.05619 3.12172 -0.01532 -0.00039 0.00031 0.00015 -0.00002 0.00000 0.00006 0.00000 0.00011 -0.00025 0.00014 0.00007 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00006 -0.00002 0.00006 0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00007 -0.00013 0.00007 -0.00002 0.00008 -0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00006 0.00007 0.00006 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00007 -0.00002 -0.00003 0.00002 0.00001 0.00006 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00002 -0.00004 0.00002 -0.00003 -0.00041 0.00077 -0.00009 -0.00012 -0.00008 0.00016 -0.00007 -0.00004 -0.00060 0.00040 0.00008 0.00014 -0.00007 -0.00001 0.00001 -0.00005 -0.00006 -0.00005 -0.00004 0.00004 0.00000 -0.00007 -0.00002 -0.00002 -0.00005 -0.00007 0.00004 -0.00016 0.00001 0.00002 -0.00005 -0.00032 0.00024 -0.00019 0.00010 -0.00003 0.00012 -0.00022 0.00012 0.00008 -0.00053 0.00034 0.00020 -0.00023 0.00001 0.00012 -0.00008 0.00001 -0.00010 0.00005 0.00024 -0.00012 0.00001 -0.00005 -0.00015 0.00006 0.00000 0.00028 0.00005 -0.00025 -0.00003 -0.00004 0.00023 0.00015 0.00018 -0.00023 0.00003 -0.00037 0.00001 -0.00006 0.00005 0.00004 0.00005 -0.00008 0.00019 0.00011 -0.00030 0.00047 -0.00043 -0.00013 -0.00019 0.00028 -0.00001 -0.00031 -0.00039 0.00062 -0.00010 0.00027 -0.00017 0.00084 0.00089 -0.00138 -0.00238 -0.00050 -0.00060 -0.00068 -0.00050 -0.00060 -0.00068 -0.00082 -0.00092 -0.00100 0.00080 0.00080 0.00078 0.00090 0.00089 0.00088 0.00111 0.00111 0.00109 0.00096 0.00097 0.00086 0.00111 0.00112 0.00100 0.00109 0.00111 0.00099 0.00006 0.00019 0.00005 0.00064 0.00077 0.00063 0.00007 0.00020 0.00006 0.00024 0.00028 0.00054 -0.00017 -0.00013 0.00012 -0.00021 -0.00017 0.00008 0.00294 0.00300 0.00338 0.00344 0.00368 0.00374 0.00013 0.00032 0.00009 0.00030 0.00048 0.00025 0.00030 0.00049 0.00026 -0.00069 -0.00051 -0.00108 -0.00073 -0.00054 -0.00111 -0.00076 -0.00058 -0.00115 0.00021 -0.00013 0.00082 0.00134 0.00101 0.00195 0.00037 0.00022 -0.00073 -0.00087 -0.00064 0.00014 0.00021 0.00008 0.00010 0.00010 0.00004 0.00044 -0.00065 0.00024 0.00014 0.00001 0.00005 0.00001 0.00010 0.00002 0.00003 0.00005 -0.00005 0.00001 0.00002 0.00003 0.00002 0.00003 -0.00007 0.00001 0.00006 0.00014 -0.00005 -0.00001 0.00004 0.00051 0.00008 0.00004 -0.00001 -0.00001 -0.00005 -0.00006 0.00019 -0.00066 -0.00044 0.00096 0.00037 -0.00040 -0.00026 0.00009 0.00016 -0.00008 0.00003 0.00007 0.00018 0.00015 -0.00020 -0.00002 -0.00008 -0.00004 -0.00030 -0.00012 0.00006 -0.00018 0.00034 0.00023 -0.00009 0.00006 -0.00002 -0.00001 0.00014 -0.00008 -0.00010 0.00007 -0.00006 0.00006 0.00001 0.00001 0.00000 -0.00010 0.00015 0.00003 -0.00028 0.00034 -0.00016 0.00051 0.00005 -0.00011 0.00007 -0.00037 0.00018 -0.00012 -0.00005 -0.00091 0.00057 0.00068 0.00164 0.00021 0.00041 0.00019 0.00028 0.00049 0.00026 0.00023 0.00043 0.00020 0.00026 0.00006 0.00014 0.00016 -0.00004 0.00004 0.00026 0.00006 0.00014 0.00089 0.00096 0.00098 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-0.00043 0.00030 0.00018 0.00014 0.00021 0.00015 -0.00024 0.00017 -0.00045 -0.00009 0.00001 -0.00001 0.00010 0.00006 -0.00007 0.00019 0.00001 -0.00015 0.00050 -0.00071 0.00021 -0.00035 0.00079 0.00004 -0.00042 -0.00032 0.00025 0.00008 0.00014 -0.00021 -0.00007 0.00146 -0.00071 -0.00074 -0.00029 -0.00018 -0.00049 -0.00022 -0.00011 -0.00042 -0.00059 -0.00048 -0.00080 0.00106 0.00085 0.00092 0.00106 0.00085 0.00092 0.00137 0.00116 0.00123 0.00185 0.00193 0.00184 0.00212 0.00220 0.00211 0.00202 0.00209 0.00200 0.00066 0.00128 0.00091 0.00213 0.00276 0.00238 0.00037 0.00100 0.00063 0.00023 0.00030 0.00063 -0.00011 -0.00004 0.00029 -0.00041 -0.00035 -0.00001 -0.00295 -0.00135 -0.00206 -0.00046 -0.00101 0.00058 -0.00032 -0.00060 -0.00046 -0.00027 -0.00055 -0.00041 -0.00020 -0.00049 -0.00034 -0.00114 -0.00095 -0.00154 -0.00088 -0.00068 -0.00127 -0.00102 -0.00083 -0.00142 0.00195 0.00170 0.00254 0.00204 0.00180 0.00264 0.00028 -0.00126 0.00025 -0.00129 2.67829 2.73505 2.36018 2.92888 2.92871 2.91579 2.10175 2.93355 2.94888 2.86988 2.09012 2.92091 2.09917 2.09362 2.91966 2.09377 2.09900 2.09242 2.09249 2.09139 2.09375 2.09278 2.09038 2.09045 2.84928 2.55548 2.08285 2.08484 2.09044 2.06635 2.06551 2.10830 1.91785 1.94681 1.87919 1.94631 1.87839 1.89257 1.92458 1.93693 1.91516 1.90665 1.89323 1.88636 1.96175 1.89863 1.91653 1.91208 1.91090 1.86121 1.95840 1.91767 1.90017 1.91150 1.91135 1.86222 1.93858 1.89540 1.91825 1.92328 1.92054 1.86626 1.93487 1.91619 1.89586 1.92462 1.91753 1.87354 1.93287 1.94266 1.94323 1.87998 1.87994 1.88248 2.15560 1.92229 2.20474 2.02622 2.03252 2.22041 1.91976 1.93408 1.92890 1.90417 1.89358 1.88243 2.11683 2.10104 2.06532 0.05371 -3.12165 0.98945 -2.24145 0.95632 -1.16432 3.08803 3.12402 1.00338 -1.02745 -1.08475 3.07780 1.04696 -0.96155 -3.09255 1.15706 -3.12954 1.02264 -1.01093 1.08002 -1.05099 -3.08456 -1.07827 1.01263 3.11368 1.07333 -3.11895 -1.01790 3.13848 -1.05380 1.04725 0.97373 -1.14393 3.10324 3.08890 0.97124 -1.06478 -1.11068 3.05485 1.01883 -0.97867 -3.10946 1.12986 -3.11179 1.04061 -1.00326 1.11899 -1.01179 -3.05566 2.34040 -0.83614 -1.81710 1.28954 0.23962 -2.93693 -0.97880 1.12244 -3.10697 1.13415 -3.04780 -0.99402 -3.11370 -1.01246 1.04132 0.98684 3.11269 -1.10881 3.12135 -1.03598 1.02571 -1.12534 1.00051 3.06219 2.98556 -1.19064 0.89512 -0.05559 2.05139 -2.14603 0.08113 -3.05745 3.12197 -0.01661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000391 0.000052 0.007838 0.002482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.201095e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 12 13 13 10 11 10 5 6 9 14 7 8 10 15 7 16 17 8 18 19 20 21 22 23 24 25 26 12 13 27 28 29 30 31 1.4178 1.4468 1.2489 1.5499 1.5498 1.5428 1.1122 1.5522 1.5611 1.5183 1.1059 1.5456 1.1108 1.1079 1.545 1.108 1.1108 1.1073 1.1073 1.1067 1.108 1.1075 1.1062 1.1062 1.5078 1.3523 1.1021 1.1033 1.1062 1.0935 1.093 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 5 5 5 6 6 9 7 7 7 8 8 10 3 3 3 7 7 16 3 3 3 8 8 18 4 4 4 5 5 20 4 4 4 6 6 22 3 3 3 24 24 25 1 1 2 1 1 12 11 11 11 27 27 28 11 11 30 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 11 6 9 14 9 14 14 8 10 15 10 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 24 25 26 25 26 26 2 4 4 12 13 13 27 28 29 28 29 29 30 31 31 120.7851 109.8667 111.5528 107.6648 111.5173 107.6198 108.4518 110.2525 111.0111 109.7859 109.1679 108.442 108.1161 112.4141 108.7714 109.8044 109.5582 109.4904 106.6322 112.1842 109.8727 108.8826 109.5252 109.5254 106.6959 111.09 108.5891 109.9012 110.2205 110.0217 106.9184 110.8517 109.7775 108.6158 110.2865 109.8566 107.3718 110.7504 111.3055 111.3397 107.7093 107.709 107.8623 123.4956 110.1385 126.3312 116.0657 116.4953 127.2084 110.0137 110.7693 110.5153 109.1255 108.5123 107.8411 121.281 120.3723 118.3462 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 11 11 10 10 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 6 6 6 14 14 14 8 8 8 10 10 10 15 15 15 7 7 7 10 10 10 15 15 15 7 7 8 8 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 13 13 13 1 1 12 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 2 4 12 13 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 24 25 26 24 25 26 24 25 26 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 1 2 1 2 1 2 4 20 21 4 20 21 4 20 21 4 22 23 4 22 23 4 22 23 27 28 29 27 28 29 30 31 30 3.0815 -178.9412 56.7318 -128.383 54.8096 -66.7004 176.9593 179.0059 57.4959 -58.8444 -62.1174 176.3725 60.0323 -55.1534 -177.2391 66.2422 -179.3704 58.544 -57.9747 61.8017 -60.2839 -176.8026 -61.8868 57.9089 178.2953 61.3757 -178.8286 -58.4422 179.7063 -60.498 59.8884 55.7532 -65.6158 177.7506 176.8588 55.4898 -61.1438 -63.6584 174.9726 58.3389 -56.087 -178.1758 64.6997 -178.2862 59.625 -57.4995 64.1373 -57.9515 -175.076 134.264 -47.8298 -103.9945 73.9117 13.7872 -168.3066 -56.0627 64.3456 -177.99 64.9973 -174.5943 -56.9299 -178.3901 -57.9818 59.6826 56.6074 178.3985 -63.4418 178.8907 -59.3181 58.8415 -64.4187 57.3724 175.5321 170.9483 -68.3166 51.1405 -3.302 117.4331 -123.1098 4.6323 -175.107 178.8612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,12,9,5,6,7,8,11,3,4,10,2,1/E:(4,5)(6,7)/CRV:1.3,8.3,11.3,12.1/rA:31OO1CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s11;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328725 0.000000 5.242714 4.797499 0.000000 2.335599 2.402335 2.962694 0.000000 4.818625 4.283152 1.534669 2.526538 0.000000 4.452606 4.567766 1.534709 2.526932 2.527322 0.000000 3.608489 2.803282 2.533167 1.528684 1.527183 2.952437 0.000000 3.102301 3.221544 2.533777 1.528892 2.952707 1.527230 2.526518 0.000000 6.619181 6.313614 1.527645 4.366593 2.518700 2.518799 3.881797 3.882239 0.000000 1.371073 1.224448 4.320667 1.497768 3.840161 3.834394 2.477408 2.468229 5.790594 0.000000 1.381238 2.693644 6.509607 3.608856 6.062100 5.740113 4.726455 4.305316 7.931743 2.308121 0.000000 2.442629 3.359442 7.403992 4.452798 6.682131 6.818898 5.293630 5.464574 8.803337 3.182153 1.494801 0.000000 2.356432 3.296009 7.103431 4.403585 6.894175 6.204044 5.590054 4.712659 8.540024 3.117851 1.337634 2.497788 0.000000 5.545100 4.687195 1.098135 3.343864 2.149700 2.149691 2.787913 2.789021 2.137668 4.466911 6.694354 7.632572 7.162441 0.000000 2.393617 3.212688 3.364360 1.098261 2.788184 2.808860 2.137337 2.163164 4.543952 2.121728 3.749874 4.447004 4.696014 4.016692 0.000000 4.929973 4.846046 2.169709 2.816059 1.097627 2.823081 2.153763 3.376276 2.734566 4.194721 6.232314 6.760251 7.171096 3.061749 2.630713 0.000000 5.705088 4.851652 2.169058 3.469108 1.096555 3.477894 2.153670 3.940898 2.766025 4.623775 6.871436 7.373235 7.724838 2.464284 3.782355 1.761500 0.000000 5.172781 5.275373 2.169046 3.469326 3.477828 1.096534 3.940155 2.153584 2.766435 4.615220 6.382099 7.583462 6.652160 2.463958 3.808277 3.826372 4.310139 0.000000 4.551655 5.114530 2.169510 2.817085 2.823187 1.097578 3.376919 2.153539 2.734084 4.189818 5.901346 6.904160 6.469922 3.061543 2.654652 2.676887 3.826257 1.761527 0.000000 4.015950 2.554698 2.817491 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10.593033 0.000000 2.861443 2.444772 7.149051 4.370419 6.406078 6.793304 4.873967 5.377549 8.650919 2.925103 2.161152 1.103259 3.260238 7.115241 4.784957 6.755120 6.943286 7.550427 7.130458 4.766157 4.600865 5.466209 5.306004 8.923115 9.087310 9.284847 1.796854 0.000000 2.735014 3.452266 7.342098 4.461885 6.363692 6.999913 4.954277 5.757971 8.728768 3.307258 2.160209 1.106237 3.288567 7.556855 4.479454 6.430772 6.912616 7.898145 7.077801 5.205351 4.405862 5.832520 6.007380 8.793407 9.163574 9.487723 1.792404 1.785717 0.000000 2.592280 4.304189 7.362913 4.636979 7.148102 6.222144 6.066733 4.939859 8.653003 3.734597 2.135430 3.546727 1.093459 7.676324 4.474772 7.131034 8.125501 6.694737 6.152571 6.424257 6.237873 4.201737 5.350118 8.627177 9.495497 9.027737 3.791152 4.173432 4.184335 0.000000 3.391768 4.702945 8.659328 5.734478 8.238910 7.703298 6.947391 6.303479 10.047005 4.490722 2.125612 2.828627 1.093019 8.869330 5.687822 8.290734 9.098017 8.256201 7.727316 7.172642 6.904529 5.743865 6.544519 10.083562 10.786097 10.506399 2.518224 3.559425 3.618395 1.877571 0.000000 2.1613698 0.3312854 0.3108209 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= 164 164 164 165 165 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6023 LenP2D= 20148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.79D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -579.242203974774 -579.229813926464 0.012390048310 -579.487333647789 -0.257519721325 -579.292035944029 0.195297703760 -579.596271373958 -0.304235429929 -579.631124729916 -0.034853355958 -579.632285043123 -0.001160313207 -579.632396528275 -0.000111485153 -579.632409672606 -0.000013144331 -579.632412069792 -0.000002397186 -579.632619944445 -0.000207874653 -579.632620361598 -0.000000417153 -579.632620342265 0.000000019334 -579.632620382636 -0.000000040372 -579.632620387845 -0.000000005208 -579.632620388209 -0.000000000364 -579.632620388335 -0.000000000126 -579.632620388343 -0.000000000008 -579.632620388 18 5.775620152330e+02 -3.004664899719e+03 1.020506436223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.76273777e-02 1.78002918e-01 5.26743037e-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 30 31 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005450203 0.005930791 0.016043425 -0.022180196 -0.013010265 -0.028691799 0.005449224 0.000382147 0.007626873 0.004288681 -0.009115667 0.002712147 -0.002349848 0.000487011 -0.001469327 -0.001093711 -0.001437966 -0.002733924 0.005271934 -0.005840297 -0.003787361 0.000804717 0.011274059 -0.000466936 0.002198527 0.000318302 -0.003175701 0.044569163 -0.000792726 0.014843027 -0.047829198 0.000035443 -0.005935295 0.001206543 -0.003026038 0.003865917 -0.002080688 0.011903439 -0.004956237 -0.001858475 -0.000490245 -0.008518284 -0.000501200 0.004403638 0.005921880 0.002541957 0.001294842 0.008322993 0.004650532 -0.005240830 -0.001867947 0.003460413 0.006118800 -0.002338290 0.001793469 -0.000303171 0.007974474 -0.003329407 0.001076580 -0.005372017 -0.003786808 -0.005398757 0.002178006 -0.004682164 0.004655584 0.002633454 -0.000655810 -0.002310935 -0.007083061 0.000177006 0.000220192 0.007291285 0.005052608 -0.005290835 -0.001433480 0.004147035 0.006139143 -0.001791158 -0.003073640 0.002245282 -0.002361256 0.003253289 -0.007067902 -0.001550465 0.000626057 -0.002399882 0.007846786 0.003434161 0.005576184 -0.003143920 -0.004954374 -0.000335922 -0.000583808 0.047829198 0.009240972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -579.643803280570 -579.647238897553 -0.003435616982 -579.647237930833 0.000000966719 -579.647245255977 -0.000007325143 -579.647249578154 -0.000004322177 -579.647253811064 -0.000004232910 -579.647511468779 -0.000257657715 -579.647511910237 -0.000000441458 -579.647511837191 0.000000073047 -579.647511929463 -0.000000092273 -579.647511930811 -0.000000001348 -579.647511931871 -0.000000001060 -579.647511931918 -0.000000000048 -579.647511931921 -0.000000000002 -579.647511932 14 5.766712489373e+02 -2.969837014712e+03 1.003703428737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807481 -18.761487 -10.027345 -9.970269 -9.915397 -9.898689 -9.898221 -9.896248 -9.894929 -9.894818 -9.891352 -9.890478 -9.880453 -1.006730 -0.935758 -0.763391 -0.725992 -0.698920 -0.670491 -0.635008 -0.624106 -0.575147 -0.550991 -0.524054 -0.493708 -0.461340 -0.446016 -0.420638 -0.416417 -0.404601 -0.391692 -0.390903 -0.382444 -0.379953 -0.367725 -0.353283 -0.342069 -0.338232 -0.336466 -0.333399 -0.313570 -0.303979 -0.299369 -0.293040 -0.276320 -0.270262 -0.267152 -0.257112 -0.233479 -0.213018 -0.053531 -0.017281 0.067913 0.082618 0.090024 0.102264 0.106040 0.111725 0.120884 0.124584 0.128602 0.138524 0.140594 0.143117 0.151402 0.165594 0.169628 0.172624 0.175392 0.180411 0.182399 0.186815 0.196625 0.199951 0.204032 0.211514 0.216620 0.220703 0.221392 0.240129 0.250167 0.259010 0.264100 0.273921 0.287494 0.297568 0.299305 0.310221 0.315995 0.330726 0.333201 0.335022 0.342050 0.353458 0.361426 0.371116 0.375053 0.386339 0.403449 0.427228 0.437381 0.456060 0.465558 0.478107 0.487425 0.492172 0.504465 0.510759 0.516398 0.538294 0.549848 0.557628 0.583324 0.635223 0.711949 0.720797 0.738607 0.754773 0.783330 0.803550 0.828496 0.842899 0.867150 0.889526 0.915355 0.943354 0.951976 0.958479 0.966654 0.989001 1.014633 1.036119 1.054741 1.069164 1.078351 1.082957 1.106064 1.128873 1.141395 1.151619 1.176217 1.192266 1.199847 1.202574 1.207623 1.230263 1.243823 1.294601 1.416348 1.464001 1.516361 1.686134 1.732580 22.369667 22.405022 22.516680 22.600368 22.610183 22.617135 22.652683 22.669998 22.676904 22.685243 22.692552 41.513183 41.556634 29.115235 29.116665 15.956239 15.959151 15.956697 15.959516 15.957665 15.955520 15.957622 15.955497 15.957695 15.957731 15.956890 2.498605 2.807043 1.339171 1.615269 1.474191 1.399067 1.454162 1.480984 1.690278 1.347912 1.530761 1.110569 1.506946 1.365280 1.383905 1.363797 1.494420 1.027019 1.070316 1.354947 1.302934 1.208538 1.306610 1.340947 1.106062 1.178988 1.155719 1.748925 1.463895 1.205870 1.208151 1.279171 2.057242 1.484880 1.387586 2.033412 1.789931 2.099999 1.723024 2.217716 1.070649 1.250695 0.970118 1.108952 1.096287 1.352999 1.120883 1.088646 1.030261 1.193028 1.130810 1.730117 1.246170 1.367911 1.065352 1.075921 1.150046 1.321640 1.181306 1.298090 1.163053 1.272634 1.014972 1.474776 1.611138 1.117954 1.176519 1.357441 1.703540 1.484536 1.487222 1.433318 1.971908 1.756229 1.576352 1.671206 1.614881 1.570216 1.701613 1.572170 1.617441 1.565380 1.795326 1.481334 1.717111 1.461982 2.028488 2.375390 2.295179 2.390589 2.340324 2.309515 2.165497 1.984617 2.396695 2.077305 2.527944 2.047889 3.138414 1.985275 1.939252 2.100140 2.009616 2.547043 2.116425 2.500698 2.211268 2.887309 2.888087 2.785429 2.989212 2.887334 3.045305 3.031077 3.066924 3.050766 2.949052 3.157325 2.832905 2.753513 2.575623 2.661420 2.617457 2.781835 2.685411 2.632511 2.648863 2.713508 2.732292 2.724696 2.699101 2.734112 2.669079 2.608468 2.659392 2.937194 2.886895 3.187023 5.112286 5.343682 57.396134 57.410802 57.415896 57.411868 57.409023 57.397062 57.396022 57.395610 57.362362 57.386002 57.388646 105.848485 105.840792 5.766712489373D+02 PT2291.700S 2017-07-28T22:41:37.000+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 26 27 28 29 30 31 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.256031 -0.188266 0.013451 -0.139909 -0.445576 -0.437899 -0.477251 -0.476297 -0.756578 0.137928 0.470669 -0.783431 -0.653514 0.210933 0.251774 0.195889 0.205935 0.205852 0.198057 0.235565 0.208352 0.220275 0.223257 0.211293 0.216344 0.215452 0.235384 0.255040 0.234650 0.229893 0.238758 0.00000 -9.89869 -9.89822 -9.89625 -9.89493 -9.89482 -9.89135 -9.89048 -9.88045 -1.00673 -0.93576 -0.76339 -0.72599 -0.69892 -0.67049 -0.63501 -0.62411 -0.57515 -0.55099 -0.52405 -0.49371 -0.46134 -0.44602 -0.42064 -0.41642 -0.40460 -0.39169 -0.39090 -0.38244 -0.37995 -0.36773 -0.35328 -0.34207 -0.33823 -0.33647 -0.33340 -0.31357 -0.30398 -0.29937 -0.29304 -0.27632 -0.27026 -0.26715 -0.25711 -0.23348 -0.21302 -0.05353 -0.01728 0.06791 0.08262 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0.19604 -0.07432 0.60226 0.50683 0.41705 -0.04299 0.02599 0.01030 -0.00649 -0.00913 -0.06626 0.01376 -0.07439 -0.00138 -0.01041 0.01321 0.07396 -0.03257 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85930 0.94974 0.90129 0.99848 1.23685 1.18915 0.19580 0.43898 0.40534 1.13253 0.85914 0.97711 0.84973 1.29487 1.03468 1.04906 0.42015 0.35021 0.25625 1.17434 0.81420 0.72479 0.53064 0.85808 0.85714 0.89371 -0.02210 0.02759 0.12752 1.17429 0.81406 0.72504 0.59570 0.84406 0.87957 0.91468 0.00622 0.03555 0.14173 1.17431 0.81420 0.72269 0.63195 0.86492 0.89651 0.89291 0.08565 0.16780 0.17299 1.17431 0.81420 0.72302 0.63217 0.86082 0.88320 0.91012 0.07437 0.14878 0.19960 1.17429 0.81421 0.72163 0.64627 0.86319 0.86770 0.92798 0.09146 0.13648 0.21769 1.17430 0.81419 0.72320 0.64442 0.86946 0.88593 0.89785 0.09912 0.17247 0.17364 1.17426 0.81430 0.72395 0.71268 0.87765 0.91612 0.90956 0.15729 0.23540 0.22391 1.17471 0.81374 0.80833 0.29814 0.88389 0.73156 0.79827 0.08283 0.13443 0.09893 1.17460 0.81406 0.78283 0.27407 0.71700 0.95507 0.80251 -0.12216 -0.05610 0.17558 1.17418 0.81433 0.72489 0.72232 0.92547 0.87299 0.94405 0.21108 0.15340 0.23435 1.17437 0.81430 0.74776 0.59315 0.93328 0.92233 0.78304 0.24359 0.15953 0.29806 0.51576 0.28462 0.51289 0.23903 0.51278 0.29744 0.51438 0.28404 0.51421 0.28304 0.51252 0.29766 0.51100 0.26295 0.51460 0.28035 0.51458 0.27250 0.51177 0.26743 0.51019 0.28238 0.51094 0.27485 0.51096 0.27478 0.50865 0.26366 0.50252 0.21827 0.50568 0.26306 0.50826 0.25358 0.51079 0.25616 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.307299 -0.223735 0.014095 -0.130903 -0.423924 -0.420588 -0.460898 -0.454593 -0.745144 0.175172 0.482553 -0.777055 -0.669407 0.199620 0.248075 0.189781 0.201581 0.202748 0.189815 0.226043 0.205056 0.212927 0.220804 0.207421 0.214216 0.214258 0.227687 0.279217 0.231270 0.238158 0.233048 0.00000 2.45290418e-01 9.39842120e-02 5.08657139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6235 0.2389 1.2929 1.4551 -71.5647 -77.8396 -84.8978 0.4285 -2.5102 -2.6389 6.5360 0.2611 -6.7971 0.4285 -2.5102 -2.6389 -71.5229 0.4560 -0.1713 -10.0080 -5.2158 -2.8233 8.6909 -0.0338 0.9255 3.2547 -3899.7919 -557.5267 -268.9389 -0.0199 -8.5136 -11.0198 1.3124 10.1163 -2.0438 -754.8153 -774.2668 -142.3837 -5.5937 -8.0052 13.1563 0 -579.6475119 5.157E-9 1.253E-4 4.8593352,0.1941374,-5.0534726,0.318593,-1.8662455,-1.9619914 C01 [X(C11H18O2)] 0.2452904 0.0939842 0.5086571 @ 0.000550730 -0.000128269 -0.000216039 -0.000031131 -0.000114663 -0.000109225 -0.000100530 0.000008572 0.000016300 0.000269620 0.000430434 -0.000274179 0.000086747 0.000019183 0.000022638 0.000034729 -0.000002680 -0.000031442 -0.000067547 -0.000161803 0.000049125 -0.000113079 -0.000220498 0.000204002 0.000060521 0.000005348 0.000039143 -0.000355844 0.000233358 0.000343028 -0.000435117 -0.000119120 -0.000053611 0.000139491 0.000046976 -0.000005737 0.000098602 -0.000030906 0.000107771 0.000022940 -0.000005793 0.000001672 -0.000030086 -0.000036304 0.000078296 -0.000012687 0.000007765 0.000005806 -0.000002679 -0.000001322 0.000002469 -0.000014249 0.000004786 -0.000013005 -0.000007421 0.000001240 -0.000000946 0.000038462 0.000009627 -0.000001157 -0.000002710 0.000019051 -0.000015182 -0.000003282 0.000018489 -0.000018643 -0.000010034 0.000020641 -0.000020669 -0.000013675 0.000001829 0.000000442 0.000006035 0.000009994 -0.000010996 0.000001377 0.000015986 -0.000001248 -0.000029469 -0.000006220 -0.000028262 -0.000033121 -0.000049238 -0.000006691 -0.000024082 0.000009219 0.000008670 -0.000016899 0.000008301 -0.000030182 -0.000005614 0.000006016 -0.000042149 164.11649999999997 AuxInfo=1/0/N:13,12,9,5,6,7,8,11,3,4,10,2,1/E:(4,5)(6,7)/CRV:1.3,8.3,11.3,12.1/rA:31OO1CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s11;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000104174 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,9,5,6,7,8,11,3,4,10,2,1/E:(4,5)(6,7)/CRV:1.3,8.3,11.3,12.1/rA:31OO1CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s11;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11011.inp" -scrdir="/scratch/" chk=000104174-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104174 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000550 0.000126 0.058647 0.018447 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.516820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.8148441742 166 384 166 50 50 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,12,9,5,6,7,8,11,3,4,10,2,1/E:(4,5)(6,7)/CRV:1.3,8.3,11.3,12.1/rA:31OO1CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s11;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350407 0.000000 5.404476 4.921130 0.000000 2.407900 2.472228 3.016111 0.000000 4.857853 4.476878 1.549918 2.554325 0.000000 4.656295 4.583544 1.549796 2.557555 2.537067 0.000000 3.623945 3.012856 2.572541 1.552161 1.545600 2.978725 0.000000 3.352835 3.168892 2.568445 1.561143 2.977117 1.544956 2.554203 0.000000 6.788239 6.459661 1.542833 4.438776 2.557242 2.556600 3.939956 3.936736 0.000000 1.417842 1.248884 4.403332 1.518338 3.899648 3.884667 2.530720 2.509793 5.888813 0.000000 1.446845 2.855367 6.780313 3.782670 6.213523 6.027014 4.870237 4.633147 8.200410 2.490689 0.000000 2.506824 3.038907 7.415404 4.470456 6.630480 6.930987 5.162375 5.549103 8.870223 3.089639 1.507844 0.000000 2.380746 3.919870 7.597672 4.692371 7.208532 6.624921 5.968517 5.249067 8.968324 3.533336 1.352333 2.562919 0.000000 5.720523 4.774536 1.112214 3.381490 2.164592 2.163889 2.807611 2.799483 2.168773 4.536578 6.997749 7.536689 7.846559 0.000000 2.383966 3.310477 3.407251 1.105925 2.827444 2.814218 2.189615 2.180042 4.607820 2.138381 3.822869 4.633506 4.625856 4.050373 0.000000 4.918789 5.044925 2.178144 2.835853 1.110849 2.818258 2.184580 3.397334 2.768528 4.242764 6.313514 6.805942 7.248995 3.081168 2.658232 0.000000 5.733407 5.104194 2.189352 3.511613 1.107900 3.501069 2.181509 3.980741 2.794332 4.704021 7.020762 7.254903 8.101579 2.495246 3.835796 1.779311 0.000000 5.440607 5.267226 2.190189 3.517229 3.501830 1.107985 3.985653 2.181456 2.792238 4.685042 6.738026 7.723299 7.198570 2.497201 3.819182 3.828385 4.348573 0.000000 4.702709 5.136671 2.179423 2.831190 2.815850 1.110762 3.390055 2.183527 2.773298 4.220513 6.113726 7.102671 6.635184 3.081748 2.635067 2.641610 3.827831 1.780047 0.000000 4.048758 2.727799 2.861869 2.175080 2.190418 3.392580 1.107263 2.820993 4.282946 2.724902 5.128728 5.279355 6.251609 2.645261 3.091334 3.103484 2.510037 4.222310 4.072914 0.000000 3.665956 3.256794 3.527592 2.192159 2.187934 3.981686 1.107345 3.517861 4.740137 2.790489 4.783150 4.826434 5.993167 3.816932 2.517047 2.502801 2.518016 5.031919 4.212722 1.779290 0.000000 3.186041 3.491144 3.526264 2.197984 3.982087 2.190267 3.514512 1.106691 4.741439 2.748807 4.352703 5.501438 4.695284 3.809200 2.499810 4.224497 5.029136 2.519335 2.508229 3.825950 4.360697 0.000000 3.810891 2.913716 2.844381 2.183811 3.377672 2.185702 2.815850 1.107955 4.265993 2.713919 4.909414 5.680811 5.559763 2.620861 3.086573 4.067965 4.200511 2.510335 3.100463 2.629709 3.827085 1.784523 0.000000 6.834923 6.872781 2.194897 4.616208 2.831355 2.826461 4.259685 4.256333 1.107476 6.127957 8.278052 9.011527 8.994953 3.098759 4.516108 2.585491 3.177344 3.167206 2.585681 4.839012 4.928449 4.930010 4.823898 0.000000 7.462570 6.940897 2.200948 5.073359 2.807575 3.525354 4.257479 4.761234 1.106184 6.476488 8.852492 9.374421 9.723013 2.525767 5.302838 3.106164 2.588827 3.806379 3.797401 4.488320 4.927558 5.665684 4.968586 1.787581 0.000000 7.374558 6.990379 2.201402 5.077016 3.526055 2.811532 4.765546 4.256555 1.106214 6.472052 8.763959 9.528737 9.428952 2.522317 5.301940 3.795751 3.805470 2.591370 3.119601 4.987256 5.666052 4.932223 4.473170 1.787603 1.788304 0.000000 3.431383 4.006036 8.496745 5.536631 7.731389 7.956101 6.263877 6.544706 9.954183 4.133949 2.150778 1.102144 2.703828 8.604329 5.660066 7.887824 8.352959 8.709124 8.108876 6.353502 5.911523 6.400558 6.651104 10.083780 10.472689 10.593033 0.000000 2.861443 2.444771 7.149051 4.370419 6.406078 6.793303 4.873966 5.377549 8.650919 2.925102 2.161151 1.103259 3.260238 7.115241 4.784957 6.755120 6.943286 7.550427 7.130458 4.766157 4.600865 5.466209 5.306003 8.923114 9.087310 9.284846 1.796854 0.000000 2.735014 3.452265 7.342097 4.461885 6.363692 6.999913 4.954277 5.757970 8.728767 3.307257 2.160209 1.106237 3.288568 7.556855 4.479454 6.430771 6.912616 7.898145 7.077801 5.205351 4.405861 5.832520 6.007380 8.793407 9.163573 9.487723 1.792404 1.785717 0.000000 2.592280 4.304188 7.362913 4.636979 7.148102 6.222144 6.066732 4.939859 8.653003 3.734597 2.135431 3.546727 1.093458 7.676323 4.474772 7.131034 8.125501 6.694736 6.152571 6.424257 6.237873 4.201737 5.350117 8.627177 9.495496 9.027737 3.791152 4.173432 4.184336 0.000000 3.391769 4.702945 8.659328 5.734478 8.238910 7.703298 6.947391 6.303479 10.047006 4.490723 2.125612 2.828627 1.093020 8.869330 5.687823 8.290734 9.098018 8.256201 7.727317 7.172643 6.904529 5.743866 6.544519 10.083562 10.786098 10.506399 2.518225 3.559425 3.618395 1.877571 0.000000 C11H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,12,9,5,6,7,8,11,3,4,10,2,1/E:(4,5)(6,7)/CRV:1.3,8.3,11.3,12.1/rA:31OO1CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s1;s11;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1613702 0.3312854 0.3108209 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= 6555 NPrTT= 32712 LenC2= 6023 LenP2D= 20148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.79D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -579.277795771726 -579.240642648059 0.037153123667 -579.485658193409 -0.245015545350 -579.467975470713 0.017682722696 -579.609853713986 -0.141878243273 -579.646573334430 -0.036719620444 -579.647003283617 -0.000429949187 -579.647242399797 -0.000239116179 -579.647252625197 -0.000010225400 -579.647515451281 -0.000262826085 -579.647515855295 -0.000000404013 -579.647515859949 -0.000000004654 -579.647515964088 -0.000000104139 -579.647515983840 -0.000000019752 -579.647515985240 -0.000000001400 -579.647515985508 -0.000000000268 -579.647515985499 0.000000000010 -579.647515985515 -0.000000000017 -579.647515986 18 5.766712374087e+02 -2.969837046067e+03 1.003703448499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408307. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.04D-15 1.04D-09 XBig12= 1.41D+02 3.90D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.04D-15 1.04D-09 XBig12= 2.86D+01 1.17D+00. 93 vectors produced by pass 2 Test12= 6.04D-15 1.04D-09 XBig12= 8.82D-02 3.49D-02. 93 vectors produced by pass 3 Test12= 6.04D-15 1.04D-09 XBig12= 2.35D-05 5.48D-04. 43 vectors produced by pass 4 Test12= 6.04D-15 1.04D-09 XBig12= 1.76D-09 5.30D-06. 3 vectors produced by pass 5 Test12= 6.04D-15 1.04D-09 XBig12= 1.78D-13 4.07D-08. 1 vectors produced by pass 6 Test12= 6.04D-15 1.04D-09 XBig12= 1.46D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 419 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.984 9.146 119.118 -1.203 -2.683 93.925 210.658 23.570 207.425 -3.019 -19.893 180.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1306.600S 2017-07-28T22:47:24.000+02:00 -18.80748 -18.76149 -10.02734 -9.97027 -9.91540 -9.89869 -9.89822 -9.89625 -9.89493 -9.89482 -9.89135 -9.89048 -9.88045 -1.00673 -0.93576 -0.76339 -0.72599 -0.69892 -0.67049 -0.63501 -0.62411 -0.57515 -0.55099 -0.52405 -0.49371 -0.46134 -0.44602 -0.42064 -0.41642 -0.40460 -0.39169 -0.39090 -0.38244 -0.37995 -0.36773 -0.35328 -0.34207 -0.33823 -0.33647 -0.33340 -0.31357 -0.30398 -0.29937 -0.29304 -0.27632 -0.27026 -0.26715 -0.25711 -0.23348 -0.21302 -0.05353 -0.01728 0.06791 0.08262 0.09002 0.10226 0.10604 0.11172 0.12088 0.12458 0.12860 0.13852 0.14059 0.14312 0.15140 0.16559 0.16963 0.17262 0.17539 0.18041 0.18240 0.18681 0.19663 0.19995 0.20403 0.21151 0.21662 0.22070 0.22139 0.24013 0.25017 0.25901 0.26410 0.27392 0.28749 0.29757 0.29930 0.31022 0.31600 0.33073 0.33320 0.33502 0.34205 0.35346 0.36143 0.37112 0.37505 0.38634 0.40345 0.42723 0.43738 0.45606 0.46556 0.47811 0.48742 0.49217 0.50447 0.51076 0.51640 0.53829 0.54985 0.55763 0.58332 0.63523 0.71195 0.72080 0.73861 0.75477 0.78333 0.80355 0.82849 0.84290 0.86715 0.88953 0.91535 0.94335 0.95198 0.95848 0.96665 0.98900 1.01463 1.03612 1.05474 1.06916 1.07835 1.08296 1.10606 1.12887 1.14139 1.15162 1.17622 1.19227 1.19985 1.20257 1.20762 1.23026 1.24382 1.29460 1.41635 1.46400 1.51636 1.68613 1.73258 22.36967 22.40502 22.51668 22.60037 22.61018 22.61713 22.65268 22.67000 22.67690 22.68524 22.69255 41.51318 41.55663 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.307299 -0.223733 0.014076 -0.130910 -0.423926 -0.420567 -0.460891 -0.454600 -0.745145 0.175167 0.482561 -0.777062 -0.669405 0.199623 0.248076 0.189785 0.201580 0.202745 0.189813 0.226043 0.205055 0.212927 0.220808 0.207423 0.214217 0.214258 0.227688 0.279219 0.231270 0.238157 0.233046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.307299 -0.223733 0.213700 0.117166 -0.032561 -0.028009 -0.029793 -0.020865 -0.109247 0.175167 0.482561 -0.038885 -0.198203 0.00000 -2.43349322e-01 9.71025590e-02 -5.09012013e-01 1.60983619e+02 9.14585286e+00 1.19118034e+02 -1.20252641e+00 -2.68293448e+00 9.39252082e+01 -6.5108 -0.0008 -0.0004 0.0005 11.2619 15.0135 20.2942 44.5702 57.0088 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3536 44.3695 56.9458 80.1680 150.2139 171.8000 199.0424 204.8902 219.3590 228.2610 235.7977 301.2976 313.9840 386.2664 411.8280 422.6573 452.3438 466.7686 488.1488 524.0387 662.2511 704.3191 752.3005 767.4991 775.7706 786.0605 836.7453 886.6966 898.8524 917.0072 918.9117 941.4072 960.6110 977.2258 1005.7580 1007.4303 1045.8714 1058.9180 1061.6162 1078.5004 1093.2618 1102.4855 1148.5045 1166.8308 1220.2754 1223.7404 1246.3998 1250.5672 1293.2248 1303.5863 1308.6378 1312.6721 1324.3603 1341.8182 1352.9194 1362.8111 1384.7171 1389.8845 1407.6479 1452.9866 1456.4483 1463.1114 1466.3140 1473.4279 1475.3884 1476.4144 1478.9301 1648.5594 1684.5554 2946.0035 2956.4401 2962.5445 2966.9949 2981.9962 2985.2231 2989.4202 3016.8461 3019.9486 3026.4437 3044.1616 3054.1514 3060.5400 3065.9915 3078.0915 3108.8632 3123.7100 3236.2387 3.6275 3.2901 3.5262 4.3757 3.7451 3.4809 1.3506 1.1193 2.0584 1.8554 3.4516 2.4020 3.0982 2.5086 2.2190 2.5364 3.1004 3.0033 2.6919 2.3036 2.1806 4.0058 2.2297 2.6411 3.8619 1.4825 2.1442 1.6680 2.3359 1.3485 1.4514 1.9975 1.3886 3.2431 1.5074 1.7002 2.2314 1.5121 1.1360 3.6289 2.1510 2.5481 2.4229 1.9281 2.6079 1.3747 1.3324 1.3802 1.3697 1.2595 1.3258 1.2883 1.3364 1.4974 1.7137 1.5606 1.2189 1.1703 1.2352 1.0468 1.0851 1.0856 1.0863 1.0835 1.0519 1.0598 1.0571 9.9869 5.8088 1.0790 1.0617 1.0562 1.0448 1.0608 1.0619 1.0372 1.0862 1.0974 1.0987 1.1036 1.1010 1.0990 1.0993 1.0963 1.1000 1.0631 1.1157 0.0007 0.0038 0.0067 0.0166 0.0498 0.0605 0.0315 0.0277 0.0584 0.0570 0.1131 0.1285 0.1800 0.2205 0.2217 0.2670 0.3738 0.3855 0.3779 0.3727 0.5635 1.1708 0.7435 0.9166 1.3694 0.5397 0.8845 0.7727 1.1119 0.6681 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