Gaussian 09 GINC-KIMIK2020 CBGUSER 000145748 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:10,11,9,7,8,4,5,3,6,12,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s3;s4;s5;s1s2s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11737.inp" -scrdir="/scratch/" chk=000145748.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145748 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 0 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 2 2 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 24 25 4 5 9 7 10 8 11 7 8 12 13 14 15 16 17 18 19 20 21 22 23 1.2437 1.3919 1.0115 1.0153 1.3948 1.3948 1.4959 1.3949 1.4939 1.3949 1.4939 1.3949 1.3949 1.4542 1.0874 1.0834 1.0943 1.0942 1.0948 1.0951 1.0948 1.0959 1.0949 1.0952 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 24 4 4 5 3 3 7 3 3 8 7 7 8 4 4 6 5 5 6 3 3 3 15 15 16 4 4 4 18 18 19 5 5 5 21 21 22 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 24 25 25 5 9 9 7 10 10 8 11 11 8 12 12 6 13 13 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 6 6 126.189 119.1761 114.6348 119.9976 119.9899 120.0125 120.0025 121.0565 118.9409 120.0041 121.018 118.9779 119.9926 120.0064 120.001 120.0013 119.5833 120.4153 120.002 117.0185 122.9794 112.4146 112.4586 109.9398 104.637 108.5895 108.5789 111.0206 110.5393 111.5791 109.7074 106.5511 107.2962 110.5054 110.9994 111.7232 109.6778 107.3011 106.4854 120.8364 121.4243 117.733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 25 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 10 10 3 3 3 7 7 7 3 3 11 11 3 3 3 8 8 8 8 8 12 12 7 7 12 12 7 7 8 8 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 1 6 1 6 7 10 7 10 8 11 8 11 15 16 17 15 16 17 6 13 6 13 18 19 20 18 19 20 6 14 6 14 21 22 23 21 22 23 4 13 4 13 5 14 5 14 1 2 1 2 179.7287 0.6275 -0.4434 -179.5446 -0.0142 -179.965 -179.9346 0.1146 0.019 -179.9224 179.9393 -0.0021 -148.7797 -30.9866 90.1249 31.3 149.093 -89.7954 0.0 -179.9298 179.9518 0.022 -52.1794 69.8096 -170.8756 127.8693 -110.1417 9.1731 -0.0095 179.8769 179.9331 -0.1805 -70.0589 51.8549 170.5487 109.9991 -128.0871 -9.3933 0.0095 179.9387 179.9157 -0.1551 -0.0047 -179.8841 -179.9109 0.2097 0.9066 -179.9977 -179.1872 -0.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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= 4851 NPrTT= 24601 LenC2= 4602 LenP2D= 16044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.82D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00211 0.00588 0.00673 0.01584 0.01638 0.01714 0.01760 0.01794 0.01859 0.02017 0.02052 0.02100 0.02209 0.02295 0.04729 0.06387 0.07086 0.07112 0.07173 0.07207 0.07216 0.10634 0.12828 0.13376 0.15239 0.15515 0.15868 0.15901 0.15984 0.15995 0.16012 0.16042 0.16073 0.16134 0.21380 0.23370 0.23712 0.24587 0.24803 0.24863 0.26271 0.28352 0.30559 0.32899 0.33120 0.33332 0.33624 0.33962 0.34104 0.34183 0.34243 0.34258 0.34287 0.34377 0.34853 0.35331 0.35540 0.35716 0.36637 0.40043 0.42768 0.44552 0.46208 0.46336 0.46993 0.47986 0.49309 0.77483 RFO step: Lambda=-4.60197442D-07. 1 2 0.00104167 0.00000071 0.00000068 0.00000022 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 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 2.40133 2.62468 1.92186 1.92602 2.70114 2.69970 2.87175 2.66847 2.87260 2.67291 2.87326 2.67127 2.67597 2.84636 2.07007 2.07416 2.08450 2.08349 2.09554 2.09037 2.09257 2.08374 2.09251 2.09011 2.08523 2.14532 2.05331 2.08040 2.08570 2.10029 2.09673 2.08569 2.11557 2.08192 2.08723 2.11275 2.08317 2.07175 2.05052 2.16076 2.11995 2.10850 2.05472 2.11573 2.05933 2.10738 1.95311 1.95189 1.93708 1.88219 1.86738 1.86780 1.95153 1.95052 1.93305 1.86636 1.88175 1.87698 1.95004 1.95128 1.93773 1.86493 1.87619 1.87973 2.10852 2.13392 2.04071 3.02143 -0.11051 -0.02142 3.12983 -0.01615 3.12110 -3.12502 0.01223 0.01979 -3.11247 3.12873 -0.00353 -2.61778 -0.50380 1.58066 0.55674 2.67072 -1.52800 -0.00473 3.13038 3.14112 -0.00696 -0.96459 1.12697 -3.06376 2.17267 -2.01896 0.07349 -0.00273 -3.10324 3.12969 0.02918 -1.13275 0.95648 3.05612 2.01815 -2.17580 -0.07616 0.02161 -3.11369 -3.13842 0.00946 -0.01781 3.08157 -3.13972 -0.04034 -0.26075 2.87104 2.86138 -0.29002 0.00019 0.00007 0.00009 -0.00016 0.00012 0.00000 0.00004 0.00012 0.00011 0.00010 0.00010 0.00005 0.00016 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00005 -0.00002 0.00004 -0.00003 0.00005 0.00000 -0.00002 0.00004 -0.00007 0.00003 0.00003 0.00008 -0.00011 -0.00001 0.00002 -0.00001 -0.00002 -0.00009 0.00011 -0.00004 -0.00010 0.00013 0.00001 0.00003 -0.00004 0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00005 -0.00013 0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00024 0.00002 0.00005 -0.00023 0.00008 0.00007 0.00008 0.00009 0.00015 0.00004 0.00022 0.00005 0.00020 -0.00001 -0.00001 0.00000 -0.00011 -0.00008 0.00009 -0.00006 0.00006 -0.00013 0.00008 -0.00006 -0.00011 0.00026 -0.00036 0.00018 0.00004 0.00001 -0.00003 0.00000 0.00005 -0.00005 -0.00008 -0.00008 0.00016 -0.00011 -0.00025 0.00038 0.00005 0.00018 -0.00023 0.00011 -0.00004 -0.00006 0.00004 -0.00009 0.00002 0.00017 -0.00002 -0.00012 0.00004 0.00004 0.00007 -0.00018 0.00003 -0.00001 -0.00002 0.00015 0.00002 -0.00013 -0.00003 -0.00001 0.00000 -0.00043 0.00043 0.00110 0.00078 0.00006 -0.00026 -0.00002 0.00037 -0.00039 0.00000 -0.00001 -0.00021 0.00036 0.00016 -0.00040 -0.00022 -0.00042 -0.00078 -0.00060 -0.00079 0.00026 0.00018 -0.00012 -0.00020 -0.00066 -0.00084 -0.00078 -0.00028 -0.00045 -0.00040 -0.00020 -0.00060 0.00000 -0.00041 0.00061 0.00054 0.00065 0.00042 0.00034 0.00045 -0.00047 -0.00039 0.00033 0.00041 0.00044 0.00085 -0.00041 0.00000 0.00183 0.00216 0.00267 0.00300 0.00005 0.00002 0.00016 -0.00011 0.00012 -0.00005 0.00007 0.00013 0.00014 0.00016 0.00005 0.00014 0.00004 -0.00008 0.00002 0.00004 0.00011 0.00001 0.00005 0.00000 0.00009 0.00003 0.00006 0.00003 0.00003 -0.00018 -0.00010 0.00013 0.00005 0.00022 -0.00027 -0.00005 0.00001 0.00004 0.00001 -0.00022 0.00021 0.00001 -0.00004 0.00002 -0.00001 0.00009 -0.00008 -0.00002 -0.00009 0.00009 -0.00013 0.00007 0.00009 -0.00001 -0.00008 0.00007 0.00008 -0.00004 0.00003 0.00000 0.00002 -0.00008 0.00000 -0.00008 0.00007 -0.00003 0.00001 0.00004 0.00023 0.00005 -0.00029 -0.00189 -0.00158 -0.00014 0.00017 -0.00020 -0.00017 -0.00018 -0.00016 0.00023 0.00038 0.00022 0.00037 0.00151 0.00145 0.00164 0.00152 0.00146 0.00165 -0.00003 -0.00022 -0.00006 -0.00024 0.00255 0.00257 0.00245 0.00257 0.00259 0.00248 -0.00002 0.00062 -0.00017 0.00047 -0.00045 -0.00055 -0.00051 -0.00030 -0.00040 -0.00036 0.00023 0.00041 -0.00019 -0.00001 -0.00020 -0.00086 0.00025 -0.00041 -0.00277 -0.00308 -0.00322 -0.00353 0.00029 0.00004 0.00021 -0.00034 0.00020 0.00003 0.00015 0.00022 0.00029 0.00020 0.00028 0.00019 0.00025 -0.00009 0.00000 0.00004 0.00000 -0.00007 0.00014 -0.00006 0.00015 -0.00010 0.00014 -0.00003 -0.00008 0.00008 -0.00045 0.00032 0.00009 0.00022 -0.00030 -0.00005 0.00006 -0.00001 -0.00007 -0.00030 0.00037 -0.00010 -0.00029 0.00039 0.00004 0.00027 -0.00030 0.00009 -0.00013 0.00003 -0.00009 -0.00002 0.00011 0.00016 -0.00011 -0.00005 0.00012 0.00000 0.00010 -0.00018 0.00005 -0.00010 -0.00001 0.00007 0.00009 -0.00016 -0.00002 0.00003 0.00023 -0.00037 0.00014 -0.00080 -0.00081 -0.00008 -0.00009 -0.00021 0.00020 -0.00057 -0.00016 0.00021 0.00016 0.00057 0.00053 0.00110 0.00123 0.00122 0.00074 0.00086 0.00086 0.00023 -0.00004 -0.00017 -0.00044 0.00189 0.00173 0.00167 0.00230 0.00214 0.00208 -0.00022 0.00002 -0.00018 0.00006 0.00016 -0.00001 0.00014 0.00012 -0.00006 0.00009 -0.00024 0.00002 0.00014 0.00040 0.00023 -0.00002 -0.00017 -0.00041 -0.00094 -0.00092 -0.00054 -0.00053 2.40162 2.62471 1.92207 1.92567 2.70134 2.69973 2.87191 2.66869 2.87289 2.67311 2.87353 2.67146 2.67621 2.84628 2.07008 2.07421 2.08450 2.08342 2.09568 2.09031 2.09272 2.08364 2.09265 2.09009 2.08515 2.14539 2.05286 2.08072 2.08579 2.10051 2.09643 2.08563 2.11563 2.08192 2.08717 2.11244 2.08354 2.07165 2.05023 2.16115 2.11999 2.10876 2.05441 2.11582 2.05921 2.10741 1.95302 1.95187 1.93719 1.88235 1.86727 1.86775 1.95165 1.95051 1.93315 1.86617 1.88180 1.87689 1.95003 1.95135 1.93782 1.86476 1.87617 1.87976 2.10875 2.13354 2.04085 3.02063 -0.11132 -0.02150 3.12974 -0.01636 3.12130 -3.12559 0.01207 0.02000 -3.11231 3.12931 -0.00300 -2.61668 -0.50257 1.58189 0.55748 2.67158 -1.52714 -0.00450 3.13034 3.14095 -0.00740 -0.96271 1.12870 -3.06209 2.17496 -2.01682 0.07558 -0.00295 -3.10322 3.12951 0.02924 -1.13259 0.95647 3.05626 2.01826 -2.17586 -0.07607 0.02137 -3.11367 -3.13828 0.00986 -0.01758 3.08155 -3.13988 -0.04075 -0.26169 2.87011 2.86084 -0.29055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000050 0.003774 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.564241e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 24 25 4 5 9 7 10 8 11 7 8 12 13 14 15 16 17 18 19 20 21 22 23 1.2707 1.3889 1.017 1.0192 1.4294 1.4286 1.5197 1.4121 1.5201 1.4144 1.5205 1.4136 1.4161 1.5062 1.0954 1.0976 1.1031 1.1025 1.1089 1.1062 1.1073 1.1027 1.1073 1.106 1.1035 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 24 4 4 5 3 3 7 3 3 8 7 7 8 4 4 6 5 5 6 3 3 3 15 15 16 4 4 4 18 18 19 5 5 5 21 21 22 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 24 25 25 5 9 9 7 10 10 8 11 11 8 12 12 6 13 13 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 6 6 122.9175 117.6461 119.1984 119.5019 120.3376 120.1339 119.501 121.2131 119.2855 119.5897 121.0515 119.3567 118.7026 117.4859 123.8024 121.4642 120.8081 117.7267 121.2223 117.9911 120.7441 111.905 111.8353 110.9864 107.8416 106.9929 107.0171 111.8142 111.7564 110.7558 106.9344 107.8164 107.5433 111.7291 111.8 111.0238 106.8525 107.4978 107.7004 120.8091 122.2644 116.9241 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 24 24 25 25 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 10 10 3 3 3 7 7 7 3 3 11 11 3 3 3 8 8 8 8 8 12 12 7 7 12 12 7 7 8 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 1 6 1 6 7 10 7 10 8 11 8 11 15 16 17 15 16 17 6 13 6 13 18 19 20 18 19 20 6 14 6 14 21 22 23 21 22 23 4 13 4 13 5 14 5 14 1 2 1 173.1149 -6.3318 -1.2271 179.3262 -0.925 178.8261 -179.0505 0.7006 1.1339 -178.3315 179.2633 -0.2021 -149.9877 -28.8656 90.5654 31.8987 153.0208 -87.5482 -0.271 179.3575 179.9731 -0.3985 -55.267 64.5706 -175.5407 124.4846 -115.6777 4.2109 -0.1565 -177.8025 179.318 1.672 -64.902 54.8024 175.1029 115.6314 -124.6642 -4.3636 1.2382 -178.4013 -179.8185 0.5421 -1.0205 176.5609 -179.8924 -2.3111 -14.9398 164.4982 163.9449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 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0.000000 5.911455 6.964749 2.873604 2.187251 4.222682 4.525419 3.298213 4.875273 2.893944 1.106175 5.323646 5.747568 3.556183 5.943161 3.974852 2.508184 2.931755 0.000000 5.906988 6.824674 2.933989 2.187422 4.272953 4.486255 3.247090 4.882381 3.027670 1.107342 5.410328 5.682968 3.475309 5.965779 3.872682 2.312835 3.629340 1.778598 0.000000 4.824719 6.248718 3.478803 2.171324 4.638891 4.023124 2.610654 4.837067 4.072317 1.102667 6.014968 4.931947 2.357721 5.914718 5.073559 3.687281 4.418110 1.784909 1.782746 0.000000 6.898610 5.916744 2.933008 4.274658 2.187364 4.491435 4.883632 3.249540 3.018387 5.411657 1.107308 5.769839 5.965184 3.436746 2.314673 3.894594 3.574490 5.655592 5.460302 6.352048 0.000000 6.867096 6.105663 2.867478 4.216461 2.187280 4.525570 4.867277 3.302012 2.880721 5.319429 1.106041 5.826200 5.941984 3.508691 2.543059 3.969049 2.862807 5.273953 5.650842 6.249392 1.777521 0.000000 6.256679 4.964933 3.480018 4.642666 2.175601 4.033378 4.840780 2.619033 4.065045 6.018895 1.103456 5.059081 5.907515 2.313180 3.705161 5.084447 4.362980 6.256605 6.354312 6.809980 1.782836 1.784120 0.000000 3.238948 1.017005 5.020613 5.036464 3.992442 2.671471 4.038513 2.646022 6.441358 6.459165 4.705782 2.120997 4.533094 2.085849 6.612266 7.113068 6.983094 7.163234 6.960909 6.628476 5.260956 5.584868 4.249145 0.000000 2.519832 1.019205 6.166202 5.818807 5.367179 3.393345 4.545302 3.957393 7.667440 7.069964 6.285976 2.069195 4.640978 3.623241 8.010162 8.237174 8.157127 7.808005 7.668017 6.967529 6.906857 7.084469 5.894535 1.756244 0.000000 1.4673755 0.6427918 0.4533273 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4587 LenP2D= 15913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.62D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.872931914660 -517.850709321325 0.022222593335 -518.043507581179 -0.192798259853 -518.044278739005 -0.000771157827 -518.150872593881 -0.106593854875 -518.175835050831 -0.024962456951 -518.176566062589 -0.000731011758 -518.176822083174 -0.000256020585 -518.176836814264 -0.000014731090 -518.176837265692 -0.000000451427 -518.176922167499 -0.000084901807 -518.176922433519 -0.000000266020 -518.176922377115 0.000000056403 -518.176922449484 -0.000000072369 -518.176922451213 -0.000000001729 -518.176922451423 -0.000000000210 -518.176922451443 -0.000000000020 -518.176922451450 -0.000000000006 -518.176922451 18 5.163634021018e+02 -2.565249722816e+03 8.515219430475e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18307417e+00 -1.37740572e+00 7.14528211e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024402762 0.032139119 0.000423783 -0.008166111 -0.004563481 0.000494930 0.014948522 -0.000468508 -0.004110030 -0.007040779 0.014849744 0.000949997 -0.005872903 -0.015133689 0.001211154 0.001931556 -0.010389278 0.000043026 -0.001077552 0.006136124 0.000386008 0.009692940 -0.002220668 0.000423400 0.007913974 -0.000420776 -0.006340908 -0.000302952 0.008033311 0.003076767 0.000412617 -0.007574005 0.002696667 -0.011151077 -0.020722939 -0.001705945 -0.005983691 0.001741885 0.000198812 -0.004452690 -0.005487599 0.000193913 0.001321557 -0.007260804 0.000871888 0.001378060 0.007178989 0.000995793 0.006480334 -0.000093975 0.006502234 0.007724816 0.001349760 0.001787579 0.007172438 0.002843974 -0.004660367 -0.003978288 0.003134970 -0.000419069 0.007133422 -0.003254752 -0.004517318 0.007545098 -0.001757351 0.001649259 -0.004328578 -0.003591615 -0.000274334 0.006712262 -0.001193715 0.000157355 -0.003610211 0.006725278 -0.000034593 0.032139119 0.007551489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -518.188642482176 -518.188666137079 -0.000023654903 -518.188665316372 0.000000820707 -518.188666314270 -0.000000997898 -518.188666326392 -0.000000012122 -518.188666334591 -0.000000008198 -518.188666335258 -0.000000000667 -518.188666335291 -0.000000000033 -518.188666335281 0.000000000010 -518.188666335 9 5.155413084593e+02 -2.539922375828e+03 8.393620466698e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.723382 -14.015927 -9.998768 -9.917664 -9.916790 -9.914283 -9.913357 -9.908559 -9.897820 -9.897484 -9.895681 -9.891662 -0.935573 -0.820592 -0.786471 -0.712472 -0.711498 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.13252 0.85921 0.97170 0.86088 1.25242 1.08503 1.03929 0.40527 0.29163 0.38203 1.15913 0.83129 0.82460 0.73236 0.98464 0.99129 1.16457 0.22883 0.21061 0.51073 1.17441 0.81386 0.75173 0.45977 0.89272 0.91484 0.76380 -0.05549 -0.07712 0.20691 1.17441 0.81392 0.75471 0.40279 0.91900 0.89816 0.75935 -0.13644 -0.17419 0.21919 1.17440 0.81392 0.75426 0.39857 0.91376 0.89830 0.76482 -0.12421 -0.16124 0.20790 1.17434 0.81395 0.75523 0.42676 0.89137 0.92969 0.79116 -0.06740 -0.29873 0.22816 1.17437 0.81391 0.75072 0.59845 0.92490 0.94292 0.74832 0.17171 0.25876 0.22919 1.17436 0.81394 0.74701 0.57681 0.92012 0.92250 0.77767 0.18931 0.19690 0.26641 1.17418 0.81429 0.72049 0.74440 0.87685 0.93973 0.91944 0.16266 0.22826 0.25242 1.17419 0.81429 0.72213 0.73689 0.92681 0.88481 0.92002 0.24848 0.18657 0.22190 1.17419 0.81430 0.72213 0.73653 0.92628 0.88272 0.92165 0.24300 0.18438 0.23023 1.17457 0.81400 0.79172 0.24415 0.91116 0.83112 0.73464 0.14337 0.05922 0.16565 0.51057 0.21022 0.51885 0.26943 0.51171 0.25367 0.51174 0.24848 0.50622 0.25102 0.50883 0.26164 0.50826 0.26252 0.51183 0.24678 0.50823 0.26035 0.50877 0.25857 0.51266 0.25899 0.49453 0.18749 0.48842 0.17871 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.279979 -0.638060 0.154569 0.369107 0.359522 0.355464 -0.613268 -0.585033 -0.832719 -0.836103 -0.835408 0.130410 0.279204 0.211723 0.234616 0.239776 0.242760 0.229530 0.229219 0.241390 0.231422 0.232656 0.228349 0.317972 0.332877 0.00000 1.11684592e+00 -1.36409988e+00 -4.17624049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8387 -3.4672 -1.0615 4.6051 -67.9690 -65.3237 -75.1152 12.9076 3.9605 -0.0620 1.5003 4.1456 -5.6459 12.9076 3.9605 -0.0620 -15.0573 -2.3750 -6.4666 -3.0983 -43.9695 -14.4799 -1.9156 2.5820 -6.8771 -0.4673 -1961.7538 -984.8162 -107.0822 167.9969 60.8497 30.2476 1.8735 13.2943 -1.7999 -510.8850 -370.3448 -193.1916 0.2626 14.0379 -1.4908 0 -518.1886663 6.415E-9 5.384E-5 1.1154506,3.0821284,-4.197579,9.5964796,2.9445491,-0.0460657 C01 [X(C10H13N1O1)] 1.1168459 -1.3640999 -0.417624 @ -0.000025778 0.000197805 0.000049498 -0.000197216 -0.000040819 0.000001492 0.000002378 -0.000020784 0.000011309 0.000020751 -0.000010282 0.000018536 0.000021078 -0.000039165 0.000022629 -0.000162025 0.000043240 0.000056444 -0.000062596 0.000066796 -0.000040502 0.000007343 -0.000004296 -0.000033300 0.000022800 -0.000022467 -0.000066226 -0.000025227 0.000083796 0.000057845 0.000038090 -0.000048965 0.000041311 0.000030834 -0.000107758 -0.000058210 -0.000035309 -0.000013388 0.000009875 0.000028480 -0.000020178 0.000009615 -0.000002435 -0.000018987 -0.000001532 -0.000009113 -0.000004872 0.000021581 0.000024890 -0.000010237 0.000039303 0.000004994 0.000003916 -0.000024996 0.000023072 0.000024610 -0.000031433 0.000028242 -0.000009258 0.000002530 0.000040761 -0.000010965 -0.000031341 0.000009766 -0.000005838 -0.000014142 0.000022308 0.000009194 -0.000011590 0.000034061 -0.000079895 -0.000043114 0.000159853 0.000038793 0.000014419 150.11309999999997 AuxInfo=1/0/N:10,11,9,7,8,4,5,3,6,12,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s3;s4;s5;s1s2s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000145748 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:10,11,9,7,8,4,5,3,6,12,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s3;s4;s5;s1s2s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3438.inp" -scrdir="/scratch/" chk=000145748-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 000145748 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.000203 0.000054 0.172917 0.031169 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.003409e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.8302837961 146 340 146 44 44 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 0 150.11309999999997 AuxInfo=1/0/N:10,11,9,7,8,4,5,3,6,12,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s3;s4;s5;s1s2s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313390 0.000000 5.117854 5.175606 0.000000 4.266508 4.918749 1.429383 0.000000 4.891043 4.351199 1.428623 2.468870 0.000000 2.434540 2.468282 2.854080 2.464955 2.466245 0.000000 2.858639 3.724175 2.454597 1.412094 2.828388 1.413576 0.000000 3.715420 2.944337 2.457072 2.831097 1.414444 1.416060 2.434363 0.000000 6.604710 6.667816 1.519666 2.558679 2.555417 4.373670 3.849633 3.850312 0.000000 5.185966 6.241290 2.570194 1.520115 3.872830 3.844641 2.530766 4.350866 2.984780 0.000000 6.230223 5.295326 2.567804 3.871907 1.520464 3.847916 4.348451 2.533992 2.975823 5.137568 0.000000 1.270727 1.388920 4.358765 3.814932 3.870522 1.506232 2.496454 2.578211 5.878163 5.021600 5.111543 0.000000 2.491810 3.999352 3.455451 2.185973 3.923405 2.153846 1.095435 3.415844 4.741420 2.743871 5.443101 2.643959 0.000000 4.069787 2.669666 3.439816 3.927777 2.159319 2.190673 3.437564 1.097601 4.712999 5.447459 2.698776 2.832288 4.330080 0.000000 7.250485 6.993122 2.185610 3.434399 2.727794 4.896491 4.605904 4.115822 1.103069 3.989208 2.615928 6.387574 5.568914 4.808698 0.000000 6.958544 7.262289 2.184336 2.718367 3.440072 4.896122 4.108183 4.612922 1.102535 2.597362 3.998032 6.363803 4.832070 5.557733 1.782577 0.000000 7.024897 7.171988 2.178563 3.095523 3.070364 4.874396 4.351310 4.337479 1.108909 3.380744 3.325946 6.351724 5.200772 5.143527 1.778036 1.777885 0.000000 5.911455 6.964749 2.873605 2.187252 4.222683 4.525420 3.298214 4.875274 2.893945 1.106175 5.323647 5.747568 3.556184 5.943161 3.974852 2.508184 2.931754 0.000000 5.906988 6.824674 2.933989 2.187422 4.272953 4.486255 3.247090 4.882381 3.027670 1.107343 5.410328 5.682968 3.475309 5.965778 3.872682 2.312835 3.629340 1.778598 0.000000 4.824719 6.248719 3.478803 2.171324 4.638892 4.023124 2.610654 4.837067 4.072317 1.102667 6.014969 4.931947 2.357721 5.914718 5.073559 3.687281 4.418109 1.784909 1.782746 0.000000 6.898611 5.916744 2.933009 4.274658 2.187364 4.491435 4.883632 3.249540 3.018387 5.411657 1.107309 5.769840 5.965185 3.436747 2.314673 3.894594 3.574490 5.655593 5.460302 6.352048 0.000000 6.867096 6.105664 2.867478 4.216462 2.187280 4.525570 4.867277 3.302012 2.880720 5.319429 1.106041 5.826201 5.941984 3.508692 2.543059 3.969048 2.862807 5.273953 5.650842 6.249391 1.777521 0.000000 6.256679 4.964933 3.480018 4.642666 2.175601 4.033378 4.840780 2.619033 4.065046 6.018895 1.103456 5.059081 5.907515 2.313180 3.705161 5.084447 4.362980 6.256605 6.354312 6.809980 1.782836 1.784120 0.000000 3.238949 1.017005 5.020613 5.036464 3.992441 2.671471 4.038513 2.646022 6.441358 6.459165 4.705782 2.120997 4.533094 2.085849 6.612266 7.113068 6.983094 7.163234 6.960909 6.628476 5.260956 5.584869 4.249145 0.000000 2.519833 1.019205 6.166202 5.818807 5.367179 3.393345 4.545302 3.957393 7.667441 7.069965 6.285976 2.069195 4.640978 3.623241 8.010162 8.237174 8.157127 7.808006 7.668016 6.967529 6.906858 7.084470 5.894535 1.756245 0.000000 C10H13NO 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 0 150.11309999999997 AuxInfo=1/0/N:10,11,9,7,8,4,5,3,6,12,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s3;s4;s5;s1s2s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4673751 0.6427917 0.4533272 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= 4851 NPrTT= 24601 LenC2= 4587 LenP2D= 15913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.62D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.897770964867 -517.842535178429 0.055235786437 -518.050226794335 -0.207691615906 -518.056341250078 -0.006114455743 -518.150126878876 -0.093785628798 -518.187782308486 -0.037655429610 -518.188294209807 -0.000511901321 -518.188555109672 -0.000260899865 -518.188569882673 -0.000014773001 -518.188663425384 -0.000093542711 -518.188663059675 0.000000365709 -518.188663667995 -0.000000608320 -518.188663716233 -0.000000048238 -518.188663744887 -0.000000028654 -518.188663745263 -0.000000000376 -518.188663745316 -0.000000000053 -518.188663745333 -0.000000000017 -518.188663745 17 5.155413251512e+02 -2.539922288402e+03 8.393620157092e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.75D-15 1.28D-09 XBig12= 3.07D+02 1.06D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 9.72D+01 1.53D+00. 75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 2.63D-01 6.27D-02. 75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 1.23D-04 1.20D-03. 43 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 7.81D-09 1.03D-05. 3 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 8.77D-13 1.37D-07. 2 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 6.97D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 348 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.709 1.054 134.756 -0.422 -1.824 63.262 283.989 -8.046 268.945 2.211 -8.422 101.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT872.300S 2017-07-21T13:46:38.000+02:00 -18.72338 -14.01593 -9.99877 -9.91766 -9.91679 -9.91428 -9.91336 -9.90856 -9.89782 -9.89748 -9.89568 -9.89166 -0.93557 -0.82059 -0.78647 -0.71247 -0.71150 -0.65164 -0.61840 -0.61648 -0.56276 -0.52185 -0.51107 -0.48770 -0.44756 -0.43058 -0.40396 -0.39422 -0.37268 -0.36979 -0.36270 -0.35976 -0.35668 -0.35319 -0.34610 -0.33966 -0.32721 -0.30067 -0.29706 -0.29348 -0.22399 -0.21550 -0.21306 -0.19540 -0.06474 -0.03240 0.01808 0.05388 0.07548 0.09669 0.10085 0.10385 0.11265 0.12116 0.12625 0.14077 0.14149 0.15515 0.16202 0.16950 0.17312 0.17374 0.19797 0.20155 0.21625 0.22701 0.23445 0.23733 0.25653 0.26381 0.27451 0.28104 0.28783 0.29401 0.29840 0.31210 0.32161 0.33416 0.34525 0.36487 0.37397 0.38041 0.39596 0.40095 0.41007 0.41590 0.43293 0.44288 0.44457 0.45123 0.45868 0.46634 0.49540 0.50251 0.50745 0.52752 0.54124 0.55580 0.60174 0.61471 0.64533 0.65979 0.72448 0.73658 0.74309 0.77575 0.79392 0.83368 0.86722 0.87494 0.88918 0.92464 0.93398 0.94327 0.99814 1.01056 1.03025 1.03563 1.08084 1.08776 1.10126 1.11238 1.12030 1.14007 1.15031 1.17517 1.20880 1.21648 1.29318 1.31640 1.33052 1.37796 1.43353 1.69853 22.29144 22.50520 22.58766 22.59360 22.63439 22.63817 22.64853 22.70297 22.72677 22.82154 31.45751 41.56841 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.279980 -0.638056 0.154510 0.369164 0.359551 0.355486 -0.613271 -0.585063 -0.832713 -0.836098 -0.835407 0.130399 0.279204 0.211726 0.234617 0.239775 0.242761 0.229525 0.229214 0.241386 0.231420 0.232655 0.228344 0.317973 0.332877 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.279980 0.012794 0.154510 0.369164 0.359551 0.355486 -0.334067 -0.373337 -0.115560 -0.135973 -0.142987 0.130399 0.00000 -1.11228640e+00 1.37543895e+00 -3.91765133e-01 1.60708747e+02 1.05393578e+00 1.34756421e+02 -4.21972857e-01 -1.82389623e+00 6.32624990e+01 -40.8820 -7.2103 -4.0658 -0.0006 -0.0001 0.0008 11.9649 39.2224 95.0656 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 -40.3061 39.1301 95.0652 147.6128 165.7601 171.5154 179.9169 232.4659 288.7656 298.8648 345.9209 347.9701 390.5310 467.6391 496.9969 506.1703 521.0274 538.7143 551.4411 602.2153 608.5482 712.2561 721.8711 749.2587 879.4221 908.5970 921.4684 933.8032 998.5963 1001.6411 1018.2175 1045.1003 1050.8144 1057.6274 1080.8834 1123.6676 1206.6641 1258.3531 1274.2744 1361.6836 1374.0439 1393.2375 1399.2388 1405.7573 1414.9761 1441.8023 1459.1516 1472.9346 1480.3798 1483.2703 1486.6600 1499.5570 1568.4253 1595.2869 1616.8010 1632.2209 2970.8717 2971.7109 2972.6825 3046.8485 3047.4521 3058.3192 3080.6002 3088.6382 3097.0053 3110.0647 3146.9583 3529.1026 3683.3371 1.0560 4.7148 3.0869 3.1655 2.1377 1.4467 1.0948 2.5829 2.8964 3.3331 4.0704 2.5699 3.8493 1.3048 3.5994 2.2580 2.8799 4.0809 2.9069 1.5257 3.6001 3.4135 3.8522 2.9067 1.5169 2.5375 5.1552 1.4697 1.5275 1.3709 1.4155 1.5476 1.8699 1.7235 2.0208 1.9567 2.9388 1.5495 2.5581 5.1616 5.7341 1.2655 1.3502 1.1942 2.9355 1.5539 1.0817 1.0502 1.1219 1.0768 1.4303 1.2370 3.4392 2.7066 5.5109 2.3720 1.0432 1.0385 1.0388 1.0965 1.0966 1.0886 1.0987 1.0982 1.0987 1.0905 1.0918 1.0447 1.1039 0.0010 0.0043 0.0164 0.0406 0.0346 0.0251 0.0209 0.0822 0.1423 0.1754 0.2870 0.1833 0.3459 0.1681 0.5238 0.3408 0.4606 0.6978 0.5208 0.3260 0.7855 1.0203 1.1827 0.9614 0.6912 1.2343 2.5790 0.7551 0.8974 0.8104 0.8647 0.9959 1.2165 1.1359 1.3910 1.4556 2.5211 1.4456 2.4474 5.6388 6.3785 1.4473 1.5575 1.3904 3.4628 1.9032 1.3569 1.3424 1.4486 1.3958 1.8625 1.6389 4.9846 4.0584 8.4876 3.7233 5.4248 5.4036 5.4086 5.9971 6.0001 5.9988 6.1432 6.1726 6.2086 6.2147 6.3702 7.6657 8.8242 0.2030 13.2962 0.5537 2.6275 4.3830 2.4323 0.6539 0.4325 2.1865 3.7903 0.7879 0.2704 6.6268 85.4616 15.0397 80.2663 7.9358 3.5270 12.0365 71.7321 16.1593 1.7875 8.3736 31.8756 10.2888 0.5948 0.8093 9.6777 9.3174 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