Gaussian 09 GINC-KIMIK2034 CBGUSER 000289914 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 112.08500000000001 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s6;s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8512.inp" -scrdir="/scratch/" chk=000289914.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289914 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 1 1 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 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 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 (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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 3 4 10 5 11 6 12 13 7 14 15 8 16 17 9 18 19 20 21 22 23 24 25 1.4674 1.4674 1.5106 1.5097 1.0936 1.5098 1.0936 1.5341 1.1098 1.1094 1.5341 1.1098 1.1094 1.5266 1.1085 1.1087 1.5266 1.1085 1.1087 1.0957 1.0962 1.0961 1.0957 1.0962 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 1 1 2 2 5 2 2 2 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 20 20 21 7 7 7 23 23 24 2 2 2 2 2 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 4 10 4 10 10 5 11 5 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 115.1871 112.9968 120.8673 119.5313 115.6755 115.1871 112.9963 120.8587 119.5363 115.6787 111.6533 110.0764 109.3978 110.0856 110.5196 104.894 111.6599 110.0602 109.4084 110.0868 110.5128 104.8984 112.8662 109.7079 108.9617 109.7824 109.477 105.7975 112.8651 109.7084 108.9614 109.7811 109.4791 105.7977 111.7381 111.6385 111.1581 107.332 107.3626 107.3729 111.7353 111.6395 111.1583 107.334 107.3628 107.3726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 10 1 1 1 3 3 3 10 10 10 1 1 1 2 2 2 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 11 5 11 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -154.6425 2.0994 2.1001 158.842 153.4454 30.8638 -83.8963 85.8758 -36.7058 -151.4659 -71.7159 165.7025 50.9424 153.0019 30.4257 -84.3366 85.4349 -37.1413 -151.9036 -72.1567 165.2671 50.5048 72.043 -50.7246 -166.1187 -165.3806 71.8518 -43.5423 -49.9718 -172.7394 71.8665 71.9058 -50.8597 -166.2541 -165.5332 71.7013 -43.6931 -50.1223 -172.8878 71.7178 -62.5075 57.7047 177.5715 60.2185 -179.5692 -59.7025 175.9452 -63.8426 56.0242 -62.5436 57.6699 177.537 60.1814 -179.6052 -59.738 175.9087 -63.8779 55.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 150 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= 3741 NPrTT= 18382 LenC2= 3621 LenP2D= 12689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.78D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00286 0.00315 0.00401 0.00415 0.00637 0.02265 0.02348 0.03405 0.03435 0.03531 0.03585 0.03654 0.04807 0.04840 0.04900 0.04905 0.05461 0.05467 0.05555 0.05559 0.08463 0.08560 0.08573 0.08688 0.12234 0.12280 0.12367 0.12378 0.12738 0.13526 0.15437 0.15874 0.15939 0.15999 0.16001 0.16003 0.16008 0.16542 0.21377 0.21796 0.21925 0.21931 0.22920 0.27472 0.28631 0.29045 0.29192 0.29605 0.29744 0.31340 0.31380 0.31616 0.32622 0.32632 0.32660 0.32731 0.32741 0.32755 0.32826 0.33065 0.34105 0.34122 0.34127 0.34164 0.34197 0.34399 0.34500 0.35906 RFO step: Lambda=-7.18884145D-09. 1 2 0.00074569 0.00000031 0.00000024 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 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.87124 2.87139 2.83422 2.86909 2.07857 2.86890 2.07857 2.93316 2.09196 2.09477 2.93299 2.09199 2.09480 2.92120 2.09557 2.09312 2.92136 2.09554 2.09315 2.08899 2.09081 2.08881 2.08911 2.09080 2.08885 2.02966 1.95185 2.13082 2.03473 2.03392 2.02926 1.95195 2.13074 2.03516 2.03383 1.97369 1.88728 1.90761 1.91833 1.91074 1.86280 1.97398 1.88732 1.90773 1.91832 1.91041 1.86267 1.98953 1.90654 1.89114 1.91207 1.90291 1.85693 1.98975 1.90684 1.89082 1.91225 1.90253 1.85689 1.95135 1.93578 1.93755 1.87979 1.87564 1.88072 1.95231 1.93551 1.93745 1.87977 1.87510 1.88066 -2.64639 0.05251 0.05188 2.75078 2.76422 0.63582 -1.38570 1.54027 -0.58813 -2.60965 -1.15820 2.99659 0.97507 2.77008 0.64148 -1.37998 1.54645 -0.58215 -2.60360 -1.15276 3.00183 0.98037 1.12948 -1.01568 -3.03178 -3.04282 1.09521 -0.92089 -1.00204 3.13599 1.11989 1.13333 -1.01245 -3.02849 -3.03872 1.09868 -0.91736 -0.99829 3.13911 1.12306 -1.11458 0.98385 3.07423 1.02756 3.12599 -1.06681 3.05320 -1.13156 0.95882 -1.12119 0.97767 3.06774 1.02165 3.12051 -1.07261 3.04713 -1.13719 0.95287 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 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 0.00001 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 -0.00003 -0.00004 -0.00004 0.00010 0.00001 0.00010 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00006 0.00000 0.00007 -0.00008 -0.00001 0.00007 0.00000 0.00008 -0.00008 -0.00002 -0.00007 -0.00003 0.00004 -0.00002 0.00009 -0.00002 -0.00007 -0.00003 0.00004 -0.00001 0.00009 -0.00005 0.00005 0.00000 0.00001 -0.00004 0.00004 -0.00006 0.00004 0.00000 0.00001 -0.00004 0.00005 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00005 0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00007 -0.00006 -0.00009 0.00017 0.00018 0.00012 0.00018 0.00018 0.00012 0.00017 0.00017 0.00011 0.00028 0.00029 0.00023 0.00028 0.00029 0.00024 0.00028 0.00029 0.00023 0.00009 0.00008 0.00001 0.00002 0.00001 -0.00006 0.00015 0.00014 0.00007 0.00015 0.00015 0.00007 0.00008 0.00007 0.00000 0.00021 0.00020 0.00012 0.00032 0.00029 0.00031 0.00035 0.00032 0.00034 0.00038 0.00035 0.00037 0.00039 0.00037 0.00038 0.00041 0.00039 0.00040 0.00045 0.00043 0.00044 0.00007 0.00006 -0.00004 -0.00006 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00003 -0.00002 0.00003 -0.00006 -0.00001 0.00004 0.00001 0.00005 -0.00003 -0.00004 0.00004 -0.00002 0.00000 0.00005 -0.00003 -0.00002 0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00003 -0.00006 0.00000 -0.00005 0.00003 -0.00006 0.00005 0.00002 0.00001 -0.00002 0.00002 -0.00006 0.00004 0.00002 0.00001 0.00001 -0.00006 -0.00005 -0.00012 -0.00005 -0.00004 -0.00002 -0.00006 -0.00005 -0.00003 0.00002 0.00003 0.00005 0.00020 0.00020 0.00023 0.00020 0.00020 0.00022 0.00028 0.00028 0.00031 0.00008 0.00003 0.00003 0.00012 0.00006 0.00006 0.00009 0.00004 0.00004 0.00037 0.00031 0.00031 0.00041 0.00034 0.00034 0.00039 0.00032 0.00032 0.00013 0.00018 0.00017 0.00018 0.00023 0.00022 0.00018 0.00023 0.00022 0.00039 0.00044 0.00043 0.00045 0.00049 0.00048 0.00043 0.00048 0.00047 0.00004 0.00002 -0.00008 0.00004 0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00008 -0.00001 -0.00001 0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00009 -0.00002 0.00004 -0.00005 -0.00004 0.00011 -0.00006 0.00007 -0.00004 -0.00001 -0.00002 -0.00006 0.00000 0.00002 0.00007 -0.00002 -0.00002 -0.00006 0.00001 0.00003 0.00006 -0.00003 0.00005 -0.00002 0.00004 -0.00008 0.00005 -0.00003 0.00005 -0.00001 0.00004 -0.00010 0.00005 -0.00004 -0.00002 -0.00005 0.00005 0.00002 0.00005 -0.00003 -0.00003 -0.00005 0.00005 0.00003 0.00005 -0.00002 -0.00013 -0.00010 -0.00021 0.00012 0.00014 0.00010 0.00012 0.00013 0.00010 0.00018 0.00020 0.00016 0.00048 0.00049 0.00046 0.00048 0.00049 0.00046 0.00056 0.00057 0.00054 0.00017 0.00010 0.00003 0.00014 0.00008 0.00000 0.00024 0.00018 0.00010 0.00053 0.00045 0.00037 0.00049 0.00042 0.00034 0.00059 0.00052 0.00044 0.00045 0.00047 0.00048 0.00052 0.00055 0.00056 0.00056 0.00058 0.00059 0.00078 0.00081 0.00081 0.00086 0.00088 0.00088 0.00088 0.00090 0.00091 2.87128 2.87141 2.83414 2.86914 2.07858 2.86895 2.07857 2.93315 2.09196 2.09475 2.93300 2.09198 2.09478 2.92128 2.09556 2.09311 2.92143 2.09553 2.09314 2.08898 2.09081 2.08881 2.08909 2.09079 2.08884 2.02963 1.95194 2.13080 2.03477 2.03388 2.02923 1.95205 2.13068 2.03523 2.03378 1.97368 1.88726 1.90755 1.91833 1.91076 1.86287 1.97396 1.88730 1.90767 1.91833 1.91045 1.86273 1.98950 1.90659 1.89112 1.91210 1.90282 1.85698 1.98972 1.90689 1.89081 1.91230 1.90242 1.85694 1.95131 1.93575 1.93750 1.87985 1.87567 1.88076 1.95227 1.93548 1.93739 1.87982 1.87513 1.88070 -2.64641 0.05238 0.05178 2.75057 2.76433 0.63595 -1.38561 1.54039 -0.58799 -2.60956 -1.15801 2.99679 0.97523 2.77055 0.64197 -1.37952 1.54693 -0.58165 -2.60314 -1.15220 3.00240 0.98091 1.12965 -1.01558 -3.03174 -3.04267 1.09528 -0.92088 -1.00179 3.13616 1.12000 1.13386 -1.01200 -3.02812 -3.03823 1.09910 -0.91702 -0.99770 3.13963 1.12351 -1.11414 0.98432 3.07471 1.02808 3.12654 -1.06626 3.05375 -1.13098 0.95941 -1.12041 0.97848 3.06855 1.02251 3.12139 -1.07173 3.04801 -1.13629 0.95378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.003429 0.000746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.464169e-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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 3 4 10 5 11 6 12 13 7 14 15 8 16 17 9 18 19 20 21 22 23 24 25 1.5194 1.5195 1.4998 1.5183 1.0999 1.5182 1.0999 1.5522 1.107 1.1085 1.5521 1.107 1.1085 1.5458 1.1089 1.1076 1.5459 1.1089 1.1076 1.1054 1.1064 1.1054 1.1055 1.1064 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 3 4 1 1 2 2 5 2 2 2 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 20 20 21 7 7 7 23 23 24 2 2 2 2 2 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 4 10 4 10 10 5 11 5 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 116.2907 111.8326 122.0869 116.5815 116.5351 116.2682 111.8384 122.0823 116.6061 116.5298 113.0842 108.133 109.2983 109.9122 109.4773 106.7304 113.1008 108.1356 109.3049 109.9115 109.4586 106.7231 113.9918 109.2366 108.3542 109.5533 109.0284 106.3941 114.0043 109.2541 108.3359 109.564 109.0067 106.3921 111.8041 110.9118 111.0133 107.7042 107.4665 107.757 111.8589 110.8966 111.0076 107.7026 107.4354 107.7536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 10 1 1 1 3 3 3 10 10 10 1 1 1 2 2 2 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 11 5 11 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 -151.6269 3.0084 2.9727 157.608 158.3779 36.4298 -79.395 88.2509 -33.6973 -149.5221 -66.3598 171.6921 55.8673 158.7136 36.7539 -79.0671 88.6053 -33.3545 -149.1755 -66.0481 171.9921 56.1711 64.7144 -58.1942 -173.708 -174.3406 62.7508 -52.763 -57.4125 179.6789 64.1651 64.9353 -58.0093 -173.5199 -174.1057 62.9497 -52.561 -57.198 179.8575 64.3468 -63.8609 56.3703 176.1404 58.8748 179.106 -61.1238 174.9352 -64.8335 54.9366 -64.2395 56.0164 175.7684 58.5361 178.7919 -61.4561 174.5877 -65.1564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s6;s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.467389 0.000000 1.467395 1.510594 0.000000 2.513589 1.509732 2.627033 0.000000 2.513614 2.626942 1.509756 3.969289 0.000000 3.804621 2.518340 3.402286 1.534115 4.519468 0.000000 3.802971 3.398117 2.518451 4.516395 1.534107 4.550210 0.000000 4.595438 3.152211 4.267650 2.550299 5.080911 1.526580 4.922273 0.000000 4.594839 4.260565 3.150894 5.073043 2.550280 4.916373 1.526584 5.554811 0.000000 2.145491 1.093619 2.259745 2.214955 2.845249 2.936564 3.466109 3.016414 4.615613 0.000000 2.145477 2.259787 1.093602 2.845494 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-0.04218 -0.03010 -0.02079 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13263 0.85901 0.96982 0.95794 1.10215 0.97153 1.27556 0.32202 0.28392 0.41301 1.17439 0.81404 0.76442 0.51809 0.88305 0.74760 0.94381 0.01750 0.07828 0.15176 1.17439 0.81404 0.76442 0.51816 0.88012 0.75036 0.94394 0.01610 0.07970 0.15176 1.17427 0.81421 0.72743 0.62744 0.88645 0.87998 0.91078 0.12811 0.09739 0.18410 1.17427 0.81421 0.72742 0.62745 0.88589 0.88065 0.91066 0.12613 0.09967 0.18408 1.17428 0.81431 0.72487 0.60643 0.91890 0.86080 0.88137 0.18366 0.07797 0.11404 1.17428 0.81431 0.72487 0.60646 0.91831 0.86127 0.88145 0.18221 0.07884 0.11480 1.17422 0.81438 0.72711 0.66908 0.91928 0.91841 0.88358 0.23153 0.21721 0.15110 1.17422 0.81438 0.72710 0.66912 0.91908 0.91837 0.88383 0.23120 0.21687 0.15172 0.52055 0.24258 0.52055 0.24257 0.51085 0.27019 0.51146 0.28446 0.51079 0.27001 0.51150 0.28442 0.51366 0.28159 0.51465 0.28060 0.51368 0.28140 0.51465 0.28067 0.51696 0.26023 0.51445 0.26953 0.51498 0.26377 0.51696 0.26012 0.51446 0.26960 0.51499 0.26379 -0.0381 -2.4318 -0.0044 2.4321 -53.5778 -65.8774 -55.8550 -0.1809 -0.0970 -0.0172 4.8590 -7.4407 2.5817 -0.1809 -0.0970 -0.0172 1.0656 -2.0998 0.3014 -0.0819 10.3593 0.0497 0.3353 9.8002 0.0730 -1.9930 -1424.4395 -660.4891 -228.4262 6.0811 41.6161 5.4407 -1.3646 47.8637 -1.4393 -339.3706 -278.3635 -144.6687 -0.4204 14.1853 1.9627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s6;s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.519394 0.000000 1.519472 1.499802 0.000000 2.580152 1.518259 2.640780 0.000000 2.579816 2.640631 1.518156 3.988687 0.000000 3.917897 2.561694 3.477043 1.552161 4.578455 0.000000 3.918853 3.480334 2.561779 4.581322 1.552074 4.655751 0.000000 4.656638 3.156955 4.264147 2.598079 5.036011 1.545835 4.940750 0.000000 4.658309 4.271923 3.159592 5.045580 2.598258 4.948732 1.545916 5.530287 0.000000 2.182078 1.099934 2.221628 2.237652 2.815262 2.955580 3.528533 2.981784 4.624267 0.000000 2.182216 2.221910 1.099930 2.815877 2.237494 3.523702 2.953291 4.615200 2.982148 3.145938 0.000000 2.662038 2.139340 2.751352 1.107018 4.246390 2.192056 4.922377 3.541956 5.118642 3.109047 2.535394 0.000000 2.994476 2.155529 3.491434 1.108504 4.789464 2.187551 5.500350 2.828603 6.098390 2.559869 3.790285 1.777857 0.000000 2.663392 2.749606 2.139294 4.244505 1.107032 4.917922 2.191980 5.107436 3.541931 2.531940 3.109211 4.692404 4.847002 0.000000 2.991514 3.490222 2.155535 4.789389 1.108519 5.497931 2.187244 6.089343 2.826878 3.787888 2.561574 4.849043 5.583808 1.777796 0.000000 4.077118 2.796377 3.234742 2.184745 4.187429 1.108926 4.003234 2.183292 4.044868 3.286800 3.091613 2.539014 3.099633 4.724327 5.057422 0.000000 4.704349 3.493717 4.381489 2.172277 5.586661 1.107632 5.663781 2.175534 5.781405 3.966891 4.248614 2.460376 2.528882 5.977048 6.443681 1.774800 0.000000 4.079693 3.238789 2.795380 4.189197 2.184884 4.001300 1.108912 4.035679 2.183491 3.099780 3.281391 4.726709 5.059128 2.540513 3.099564 3.404545 5.036918 0.000000 4.704323 4.382558 3.493423 5.587648 2.171970 5.662202 1.107645 5.770634 2.175332 4.250092 3.965679 5.980377 6.443657 2.458757 2.529506 5.038448 6.694962 1.774775 0.000000 4.389824 2.899396 3.894518 2.911588 4.372475 2.209310 4.206239 1.105444 5.023369 2.431582 4.442816 3.928646 3.246500 4.314141 5.469568 2.540511 3.108373 3.238346 4.916632 0.000000 4.902983 3.510056 4.839256 2.840807 5.684837 2.198792 5.792981 1.106411 6.501386 3.221011 5.274719 3.826909 2.620998 5.606578 6.727992 3.108817 2.557895 4.918924 6.588622 1.786066 0.000000 5.679285 4.169915 5.127391 3.552090 5.803836 2.199280 5.451857 1.105353 5.881876 4.010188 5.369162 4.371759 3.824135 5.942361 6.856934 2.542988 2.495005 4.471159 6.238176 1.782503 1.786594 0.000000 4.397005 3.907623 2.906891 4.387195 2.915644 4.217455 2.210119 5.026621 1.105509 4.456809 2.435892 4.330621 5.484091 3.932707 3.249077 3.248751 4.930595 2.539469 3.108577 4.727925 6.009645 5.360577 0.000000 4.898763 4.842006 3.509056 5.690266 2.838173 5.797936 2.198665 6.498821 1.106403 5.278200 3.219706 5.614008 6.732828 3.823950 2.616086 4.925106 6.597200 3.108789 2.559585 6.003008 7.426901 6.916149 1.786095 0.000000 5.682772 5.138323 4.173753 5.817828 3.551976 5.466006 2.199292 5.887863 1.105369 5.381917 4.011608 5.957665 6.870255 4.371237 3.821066 4.487502 6.255349 2.545296 2.492557 5.364049 6.923465 6.051968 1.782214 1.786562 0.000000 1.8705476 0.9354492 0.7211130 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= 121 121 121 121 121 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 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= 3741 NPrTT= 18382 LenC2= 3617 LenP2D= 12650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.84D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -388.848950809159 -388.927519253111 -0.078568443953 -389.092072343517 -0.164553090406 -389.090287831404 0.001784512113 -389.094683619791 -0.004395788387 -389.094794900253 -0.000111280462 -389.094798701011 -0.000003800758 -389.095152978886 -0.000354277876 -389.095153142184 -0.000000163298 -389.095153148050 -0.000000005866 -389.095153162256 -0.000000014206 -389.095153165156 -0.000000002900 -389.095153165236 -0.000000000080 -389.095153165239 -0.000000000003 -389.095153165239 -0.000000000001 -389.095153165 15 3.873835574385e+02 -1.843363456250e+03 5.976603762764e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29223149. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49868762e-02 -9.56744433e-01 -1.71813176e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000640238 0.039923917 0.000075386 0.005921799 -0.008812305 0.006951880 -0.006222120 -0.008695121 -0.006950571 0.004785777 0.004040429 0.005048471 -0.004680797 0.004209445 -0.005005418 0.004267946 -0.003093885 0.008098776 -0.004364193 -0.002833124 -0.008176762 0.000521347 -0.004755340 -0.002713695 -0.000646030 -0.004759794 0.002674837 -0.004068775 -0.003252755 -0.003515422 0.003956807 -0.003372139 0.003521537 -0.004553941 -0.000400699 -0.001832524 0.000436144 -0.001704806 -0.001046171 0.004531261 -0.000571032 0.001825249 -0.000485993 -0.001682057 0.001027590 -0.000489520 0.000694837 0.000185163 0.000504113 -0.000320442 -0.000997156 0.000522709 0.000678314 -0.000153511 -0.000520032 -0.000312256 0.000996455 -0.004853513 0.000318368 -0.004477788 0.005351102 0.003503628 -0.001489517 0.001026545 -0.006294169 0.000064113 0.004866510 0.000101688 0.004477555 -0.005243940 0.003649017 0.001538680 -0.001203445 -0.006259720 -0.000127156 0.039923917 0.005989096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -389.100449745634 -389.100540507644 -0.000090762010 -389.100540401402 0.000000106242 -389.100690713257 -0.000150311854 -389.100690546715 0.000000166542 -389.100690810809 -0.000000264093 -389.100690814169 -0.000000003360 -389.100690814582 -0.000000000413 -389.100690814613 -0.000000000031 -389.100690814616 -0.000000000003 -389.100690815 10 3.870211715312e+02 -1.832705259037e+03 5.925677264176e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29222034. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 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 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 -18.756357 -9.943414 -9.943290 -9.898729 -9.898719 -9.896465 -9.896457 -9.886184 -9.886170 -0.943844 -0.717930 -0.717405 -0.641197 -0.637540 -0.571711 -0.555643 -0.517714 -0.504084 -0.427842 -0.421263 -0.403083 -0.397525 -0.375299 -0.371796 -0.350815 -0.349757 -0.336112 -0.328293 -0.303911 -0.297383 -0.296517 -0.293946 -0.283567 -0.283508 -0.247089 -0.199958 0.036773 0.048939 0.082727 0.095734 0.103422 0.109404 0.113823 0.125310 0.130315 0.132638 0.139500 0.140068 0.165664 0.168912 0.173101 0.182577 0.183147 0.186428 0.196869 0.205028 0.206040 0.223879 0.230385 0.248381 0.271453 0.275686 0.276767 0.291913 0.296939 0.302256 0.302666 0.319178 0.325743 0.336105 0.350410 0.359269 0.397007 0.398129 0.418809 0.429087 0.439206 0.454578 0.460426 0.483056 0.485374 0.508176 0.538048 0.588846 0.642926 0.678719 0.796252 0.802759 0.847560 0.870470 0.901592 0.902350 0.937246 0.966833 0.972696 0.984496 1.026584 1.061232 1.070131 1.083374 1.092263 1.105342 1.112221 1.121459 1.141455 1.188622 1.190776 1.241052 1.272907 1.361143 1.366729 1.388537 1.683997 22.408720 22.513585 22.545578 22.599515 22.641404 22.654964 22.659162 22.666956 41.529968 29.118117 15.958607 15.956343 15.959316 15.959371 15.957301 15.957297 15.957858 15.957852 2.287103 1.419923 1.349337 1.645391 1.421288 1.687928 1.344833 1.378908 1.233896 1.035274 1.253916 0.962771 1.071136 1.073176 1.109793 1.271594 1.066146 1.146062 1.449867 1.199116 1.206962 1.237086 1.118928 1.553994 1.239712 1.671456 2.292924 1.919351 1.939463 0.974614 1.015210 1.194699 1.254979 1.029453 1.157979 0.957171 1.159014 1.080896 1.291482 1.166254 1.278176 1.120366 1.037105 1.109796 1.247853 1.134775 1.392797 1.301959 1.227748 1.077397 1.385189 1.126644 1.486780 1.288189 1.295714 1.537436 1.315290 1.437047 1.434944 1.320885 1.355086 2.069559 1.804427 1.587841 2.135461 2.218810 2.718777 2.401852 2.682432 1.507903 2.326344 2.201278 1.339721 2.103986 1.597489 1.808114 2.095906 2.374980 2.588099 3.068086 2.688259 2.905346 3.043524 3.042639 2.874866 2.857327 2.990028 2.974536 2.660304 2.563208 2.599166 2.601508 2.658961 2.627827 2.673223 2.679778 2.683804 2.692544 2.592614 2.658806 2.721385 2.871016 2.756507 5.129476 57.419486 57.415702 57.410225 57.396174 57.386954 57.383160 57.375345 57.379800 105.844925 3.870211715312D+02 PT702.500S 2018-04-13T00:41:50.000+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 H H H H H H H H H H H H H H H H -0.287570 -0.092945 -0.092994 -0.430161 -0.430422 -0.356635 -0.356813 -0.705916 -0.705891 0.236871 0.236881 0.218965 0.204085 0.219196 0.204085 0.204753 0.204750 0.204919 0.204679 0.222812 0.216011 0.221242 0.222929 0.215945 0.221223 0.00000 -9.89647 -9.89646 -9.88618 -9.88617 -0.94384 -0.71793 -0.71741 -0.64120 -0.63754 -0.57171 -0.55564 -0.51771 -0.50408 -0.42784 -0.42126 -0.40308 -0.39752 -0.37530 -0.37180 -0.35082 -0.34976 -0.33611 -0.32829 -0.30391 -0.29738 -0.29652 -0.29395 -0.28357 -0.28351 -0.24709 -0.19996 0.03677 0.04894 0.08273 0.09573 0.10342 0.10940 0.11382 0.12531 0.13031 0.13264 0.13950 0.14007 0.16566 0.16891 0.17310 0.18258 0.18315 0.18643 0.19687 0.20503 0.20604 0.22388 0.23038 0.24838 0.27145 0.27569 0.27677 0.29191 0.29694 0.30226 0.30267 0.31918 0.32574 0.33611 0.35041 0.35927 0.39701 0.39813 0.41881 0.42909 0.43921 0.45458 0.46043 0.48306 0.48537 0.50818 0.53805 0.58885 0.64293 0.67872 0.79625 0.80276 0.84756 0.87047 0.90159 0.90235 0.93725 0.96683 0.97270 0.98450 1.02658 1.06123 1.07013 1.08337 1.09226 1.10534 1.11222 1.12146 1.14146 1.18862 1.19078 1.24105 1.27291 1.36114 1.36673 1.38854 1.68400 22.40872 22.51359 22.54558 22.59951 22.64140 22.65496 22.65916 22.66696 41.52997 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 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 -18.75636 -9.94341 -9.94329 -9.89873 -9.89872 -9.89647 -9.89646 -9.88618 -9.88617 -0.94384 -0.71793 -0.71741 -0.64120 -0.63754 -0.57171 -0.55564 -0.51771 -0.50408 -0.42784 -0.42126 -0.40308 -0.39752 -0.37530 -0.37180 -0.35082 -0.34976 -0.33611 -0.32829 -0.30391 -0.29738 -0.29652 -0.29395 -0.28357 -0.28351 -0.24709 -0.19996 0.03677 0.04894 0.08273 0.09573 0.10342 0.10940 0.11382 0.12531 0.13031 0.13264 0.13950 0.14007 0.16566 0.16891 0.17310 0.18258 0.18315 0.18643 0.19687 0.20503 0.20604 0.22388 0.23038 0.24838 0.27145 0.27569 0.27677 0.29191 0.29694 0.30226 0.30267 0.31918 0.32574 0.33611 0.35041 0.35927 0.39701 0.39813 0.41881 0.42909 0.43921 0.45458 0.46043 0.48306 0.48537 0.50818 0.53805 0.58885 0.64293 0.67872 0.79625 0.80276 0.84756 0.87047 0.90159 0.90235 0.93725 0.96683 0.97270 0.98450 1.02658 1.06123 1.07013 1.08337 1.09226 1.10534 1.11222 1.12146 1.14146 1.18862 1.19078 1.24105 1.27291 1.36114 1.36673 1.38854 1.68400 22.40872 22.51359 22.54558 22.59951 22.64140 22.65496 22.65916 22.66696 41.52997 0.58056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11008 0.03153 0.00011 -0.04915 -0.00016 -0.05350 0.00005 0.02539 -0.00007 -0.00014 0.03387 0.01359 0.00005 0.00271 0.00008 -0.02409 0.00074 0.01070 0.00011 0.01228 0.00005 -0.00688 -0.00011 0.00081 0.00236 -0.02217 0.00000 0.04534 -0.00001 -0.00010 -0.00013 -0.01828 -0.02473 0.01215 0.00017 -0.00062 0.00009 -0.00454 -0.00059 0.00005 -0.00236 -0.00006 0.00640 0.00096 0.00329 -0.00013 -0.00014 0.00652 0.00007 0.00592 0.00331 -0.00800 -0.00009 0.00016 -0.00592 0.00010 0.00002 -0.00023 -0.00233 0.00884 -0.00018 0.00009 0.01005 0.01722 0.00098 -0.00005 0.00373 0.00004 -0.00445 -0.00002 -0.00014 -0.01401 -0.01595 0.00001 0.00001 0.02188 0.01824 -0.00480 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-0.02716 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13274 0.85893 0.97615 0.97098 1.08070 0.93048 1.29228 0.33253 0.29756 0.43675 1.17445 0.81404 0.76254 0.53062 0.88688 0.72463 0.94205 0.00686 0.08288 0.15676 1.17445 0.81404 0.76255 0.53070 0.88465 0.72640 0.94255 0.00533 0.08385 0.15725 1.17429 0.81422 0.72730 0.63105 0.88560 0.87409 0.90894 0.12990 0.10075 0.17643 1.17429 0.81422 0.72733 0.63090 0.88492 0.87506 0.90869 0.12707 0.10375 0.17625 1.17431 0.81432 0.72440 0.61502 0.91811 0.85435 0.87471 0.17794 0.08703 0.11149 1.17431 0.81432 0.72439 0.61502 0.91703 0.85521 0.87496 0.17594 0.08806 0.11231 1.17426 0.81440 0.72535 0.68125 0.91481 0.91240 0.87443 0.23551 0.21462 0.14702 1.17426 0.81440 0.72536 0.68120 0.91438 0.91242 0.87476 0.23500 0.21458 0.14774 0.51799 0.25350 0.51799 0.25338 0.51177 0.27395 0.51126 0.28253 0.51181 0.27413 0.51123 0.28248 0.51346 0.28569 0.51434 0.28102 0.51345 0.28571 0.51434 0.28104 0.51299 0.26845 0.51036 0.27650 0.51105 0.27060 0.51294 0.26856 0.51036 0.27650 0.51105 0.27058 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 H H H H H H H H H H H H H H H H -0.309095 -0.081707 -0.081762 -0.422572 -0.422481 -0.351676 -0.351560 -0.694048 -0.694109 0.228506 0.228635 0.214275 0.206216 0.214062 0.206292 0.200847 0.204637 0.200846 0.204625 0.218560 0.213140 0.218349 0.218501 0.213142 0.218378 0.00000 -1.46191099e-02 -1.08289851e+00 -6.29354967e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0372 -2.7525 -0.0160 2.7528 -53.1038 -66.5966 -56.1170 -0.1731 0.0547 -0.0610 5.5020 -7.9908 2.4888 -0.1731 0.0547 -0.0610 0.9784 -6.0769 0.1940 -0.0800 8.9840 -0.0065 0.3164 8.8238 -0.0398 -1.9525 -1423.1930 -684.0050 -240.5955 5.0243 35.8288 4.3018 -1.6796 40.5204 -1.6744 -340.9882 -282.3000 -150.5396 -0.4465 11.1392 1.6306 0 -389.1006908 5.149E-9 1.063E-5 4.0906074,-5.94096,1.8503526,-0.1287257,0.0406982,-0.0453514 C01[X(C8H16O1)] -0.0146191 -1.0828985 -0.0062935 @ -0.000001635 0.000031751 0.000008021 -0.000014278 -0.000010982 -0.000013619 0.000022548 -0.000009030 0.000021361 0.000011933 -0.000003098 0.000003199 -0.000010292 0.000004782 -0.000003345 -0.000018611 0.000000200 0.000016399 0.000015993 0.000005620 -0.000016090 0.000009181 -0.000006019 -0.000040045 -0.000010881 -0.000005268 0.000033983 0.000000713 -0.000001624 0.000002092 -0.000000062 -0.000009884 0.000002577 0.000002077 -0.000007415 0.000000091 -0.000004410 -0.000002518 -0.000006051 -0.000000405 0.000001570 0.000006470 0.000008016 0.000003719 0.000012311 0.000003530 -0.000004106 -0.000005686 0.000005662 -0.000001795 -0.000014715 -0.000004881 0.000001113 -0.000000124 -0.000006853 0.000008109 0.000012033 -0.000003893 0.000005520 0.000000675 -0.000002560 -0.000000735 -0.000003412 -0.000007663 0.000000705 -0.000005820 -0.000000266 0.000001965 -0.000005162 0.000001193 -0.000002893 -0.000000499 0.000005841 0.000000314 -0.000004643 112.08500000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s6;s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000289914 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s6;s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9030.inp" -scrdir="/scratch/" chk=000289914-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289914 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 1 1 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 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 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 (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| 0.000153 0.000055 0.093680 0.034651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.122869e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 464.0156510266 122 280 122 36 36 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 0 112.08500000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s6;s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.519395 0.000000 1.519472 1.499803 0.000000 2.580152 1.518259 2.640780 0.000000 2.579815 2.640631 1.518156 3.988686 0.000000 3.917897 2.561693 3.477044 1.552162 4.578455 0.000000 3.918854 3.480334 2.561780 4.581322 1.552075 4.655751 0.000000 4.656638 3.156955 4.264148 2.598080 5.036011 1.545834 4.940751 0.000000 4.658310 4.271923 3.159592 5.045580 2.598258 4.948732 1.545916 5.530287 0.000000 2.182078 1.099934 2.221628 2.237652 2.815262 2.955580 3.528533 2.981785 4.624267 0.000000 2.182217 2.221910 1.099930 2.815876 2.237493 3.523702 2.953291 4.615200 2.982147 3.145937 0.000000 2.662038 2.139340 2.751353 1.107018 4.246390 2.192057 4.922378 3.541956 5.118642 3.109048 2.535394 0.000000 2.994476 2.155528 3.491434 1.108504 4.789464 2.187551 5.500350 2.828603 6.098390 2.559869 3.790285 1.777858 0.000000 2.663391 2.749606 2.139293 4.244505 1.107032 4.917922 2.191980 5.107436 3.541930 2.531940 3.109211 4.692404 4.847002 0.000000 2.991514 3.490222 2.155535 4.789389 1.108519 5.497931 2.187244 6.089344 2.826878 3.787888 2.561573 4.849043 5.583808 1.777796 0.000000 4.077118 2.796376 3.234742 2.184744 4.187429 1.108926 4.003234 2.183292 4.044867 3.286800 3.091613 2.539013 3.099633 4.724327 5.057422 0.000000 4.704349 3.493717 4.381490 2.172278 5.586661 1.107632 5.663781 2.175534 5.781406 3.966891 4.248615 2.460376 2.528882 5.977048 6.443681 1.774800 0.000000 4.079693 3.238789 2.795380 4.189197 2.184884 4.001300 1.108912 4.035679 2.183491 3.099780 3.281390 4.726709 5.059128 2.540512 3.099564 3.404546 5.036918 0.000000 4.704323 4.382559 3.493424 5.587648 2.171971 5.662202 1.107645 5.770635 2.175333 4.250093 3.965679 5.980378 6.443657 2.458757 2.529506 5.038448 6.694962 1.774775 0.000000 4.389824 2.899396 3.894518 2.911588 4.372475 2.209310 4.206239 1.105445 5.023368 2.431582 4.442815 3.928646 3.246500 4.314140 5.469567 2.540511 3.108373 3.238345 4.916632 0.000000 4.902982 3.510055 4.839256 2.840807 5.684837 2.198791 5.792981 1.106411 6.501386 3.221010 5.274719 3.826909 2.620998 5.606578 6.727991 3.108818 2.557895 4.918924 6.588623 1.786067 0.000000 5.679286 4.169914 5.127392 3.552090 5.803836 2.199280 5.451858 1.105353 5.881876 4.010188 5.369163 4.371759 3.824135 5.942361 6.856934 2.542989 2.495005 4.471160 6.238177 1.782504 1.786594 0.000000 4.397005 3.907623 2.906891 4.387195 2.915645 4.217454 2.210119 5.026621 1.105510 4.456809 2.435892 4.330621 5.484091 3.932707 3.249077 3.248750 4.930595 2.539470 3.108577 4.727924 6.009645 5.360577 0.000000 4.898763 4.842006 3.509056 5.690266 2.838173 5.797936 2.198665 6.498821 1.106403 5.278199 3.219706 5.614008 6.732827 3.823950 2.616086 4.925106 6.597201 3.108789 2.559584 6.003007 7.426901 6.916149 1.786096 0.000000 5.682772 5.138323 4.173754 5.817829 3.551976 5.466006 2.199292 5.887863 1.105370 5.381917 4.011607 5.957666 6.870256 4.371236 3.821066 4.487503 6.255350 2.545296 2.492557 5.364049 6.923465 6.051969 1.782215 1.786562 0.000000 C8H16O 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 0 112.08500000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s6;s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8705474 0.9354491 0.7211129 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= 3741 NPrTT= 18382 LenC2= 3617 LenP2D= 12650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.84D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -388.868872239119 -388.942389360233 -0.073517121114 -389.095097974209 -0.152708613977 -389.092417861648 0.002680112562 -389.100375669368 -0.007957807720 -389.100531217391 -0.000155548023 -389.100535644531 -0.000004427140 -389.100682190598 -0.000146546068 -389.100682252615 -0.000000062016 -389.100682274516 -0.000000021901 -389.100682290312 -0.000000015796 -389.100682295640 -0.000000005328 -389.100682295660 -0.000000000020 -389.100682295662 -0.000000000002 -389.100682296 14 3.870212063504e+02 -1.832705245893e+03 5.925677062206e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29222242. IVT= 64924 IEndB= 64924 NGot= 939524096 MDV= 911307917 LenX= 911307917 LenY= 911292592 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= 7503 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29224518. 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= 7503 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= 3.97D-15 1.28D-09 XBig12= 8.04D+01 3.92D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.97D-15 1.28D-09 XBig12= 3.49D+01 1.49D+00. 75 vectors produced by pass 2 Test12= 3.97D-15 1.28D-09 XBig12= 1.05D-01 5.61D-02. 75 vectors produced by pass 3 Test12= 3.97D-15 1.28D-09 XBig12= 1.45D-05 5.09D-04. 29 vectors produced by pass 4 Test12= 3.97D-15 1.28D-09 XBig12= 5.13D-10 3.60D-06. 3 vectors produced by pass 5 Test12= 3.97D-15 1.28D-09 XBig12= 2.07D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 332 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.483 0.002 85.848 -1.337 0.000 77.108 143.517 -0.005 139.918 -5.305 0.001 124.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT702.400S 2018-04-13T00:44:57.000+02:00 -18.75636 -9.94342 -9.94329 -9.89873 -9.89872 -9.89646 -9.89646 -9.88618 -9.88617 -0.94384 -0.71793 -0.71740 -0.64120 -0.63754 -0.57171 -0.55564 -0.51771 -0.50409 -0.42784 -0.42126 -0.40308 -0.39752 -0.37530 -0.37180 -0.35082 -0.34976 -0.33611 -0.32829 -0.30391 -0.29738 -0.29652 -0.29395 -0.28357 -0.28351 -0.24709 -0.19996 0.03677 0.04894 0.08273 0.09573 0.10342 0.10940 0.11382 0.12531 0.13031 0.13264 0.13950 0.14007 0.16566 0.16891 0.17310 0.18257 0.18315 0.18642 0.19687 0.20503 0.20604 0.22388 0.23038 0.24838 0.27145 0.27569 0.27677 0.29191 0.29694 0.30226 0.30267 0.31918 0.32574 0.33611 0.35041 0.35925 0.39700 0.39812 0.41880 0.42909 0.43920 0.45458 0.46042 0.48305 0.48538 0.50817 0.53805 0.58885 0.64293 0.67872 0.79626 0.80277 0.84756 0.87047 0.90159 0.90235 0.93725 0.96683 0.97269 0.98450 1.02659 1.06123 1.07013 1.08337 1.09226 1.10534 1.11222 1.12146 1.14145 1.18862 1.19077 1.24105 1.27290 1.36114 1.36673 1.38853 1.68399 22.40872 22.51359 22.54558 22.59952 22.64141 22.65497 22.65916 22.66696 41.52996 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 H H H H H H H H H H H H H H H H -0.309081 -0.081691 -0.081796 -0.422519 -0.422467 -0.351752 -0.351579 -0.694032 -0.694097 0.228504 0.228648 0.214271 0.206214 0.214057 0.206296 0.200856 0.204639 0.200844 0.204621 0.218560 0.213133 0.218356 0.218501 0.213137 0.218377 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.309081 0.146814 0.146852 -0.002034 -0.002114 0.053742 0.053886 -0.043983 -0.044083 0.00000 -2.64015757e-04 -1.08304019e+00 -6.85122046e-04 9.94826191e+01 1.52845196e-03 8.58479716e+01 -1.33734329e+00 -2.02319890e-04 7.71079383e+01 -29.1968 -20.4432 -12.4893 -2.8412 -0.0008 -0.0007 -0.0007 45.6946 82.3104 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 -14.6049 44.5381 82.2898 107.1975 109.9707 189.8868 224.6255 227.4968 298.0907 308.1624 362.9354 426.5136 467.1087 475.7400 715.4708 730.4568 781.6208 794.9818 861.8453 863.2985 877.3928 878.9112 952.9935 999.7548 1016.9046 1049.0093 1060.5892 1082.0473 1104.2075 1131.6078 1134.7906 1146.3521 1210.9713 1219.2176 1241.7436 1258.1888 1264.4446 1312.8711 1328.1278 1329.9034 1337.7062 1352.0548 1389.6615 1390.1037 1444.6147 1467.1239 1467.9391 1468.2450 1472.6706 1479.3092 1479.5833 1486.0456 1486.3854 2972.9479 2973.4505 2975.5980 2975.7222 2980.7203 2981.2185 3025.2623 3026.3004 3039.7596 3040.8118 3069.0779 3071.2844 3071.8410 3072.0991 3076.2057 3083.3433 2.8101 2.6072 2.7802 1.7007 2.0159 2.3370 1.4443 1.2077 3.0285 1.8528 2.6975 2.1928 3.8143 2.7289 2.2796 1.4330 1.7419 2.0684 2.3677 2.3943 1.3544 2.0932 1.4730 1.6204 1.2216 1.2591 1.8759 2.6077 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