Gaussian 09 GINC-KIMIK2029 CBGUSER 000294865 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:10,11,8,9,6,3,5,7,4,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.2/rA:24ON2CC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s2;s6;s7s8;s7;s1;s3;s3;s5;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18594.inp" -scrdir="/scratch/" chk=000294865.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 000294865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 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 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 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 (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 1 1 2 2 3 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 5 11 4 7 4 5 12 13 6 14 15 8 16 9 10 9 17 18 19 20 21 22 23 24 1.4504 1.4374 1.3631 1.3634 1.5025 1.5311 1.1135 1.1126 1.4084 1.1035 1.1029 1.3968 1.0861 1.4109 1.4932 1.3952 1.0902 1.0854 1.1032 1.099 1.0986 1.094 1.0973 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 4 5 5 12 2 2 3 1 1 1 3 3 14 4 4 8 2 2 9 6 6 9 7 7 8 7 7 7 19 19 20 1 1 1 22 22 23 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 7 5 12 13 12 13 13 3 6 6 3 14 15 14 15 15 8 16 16 9 10 10 9 17 17 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 113.4708 118.6778 111.0687 110.9341 110.8227 109.6218 109.2888 104.9188 116.5292 122.1705 121.3003 103.0147 108.6527 109.9693 112.7313 112.1303 110.0685 118.6358 120.4197 120.944 122.0026 116.9411 121.0562 119.8003 120.0642 120.1355 118.7128 120.3617 120.9254 111.8532 111.2649 111.373 107.0784 107.1758 107.8621 110.7065 102.5859 110.743 110.5794 111.2661 110.6541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 5 7 7 4 4 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 2 2 3 3 4 4 16 16 2 2 10 10 2 2 2 9 9 9 6 6 17 17 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 5 5 5 11 11 11 4 4 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 3 14 15 22 23 24 3 6 9 10 2 6 2 6 2 6 1 14 15 1 14 15 1 14 15 8 16 8 16 9 17 9 17 8 18 8 18 19 20 21 19 20 21 7 18 7 18 172.6408 -67.5833 52.9468 -62.1859 179.817 61.7166 179.8603 -0.1706 0.1471 -179.8347 101.7779 -78.1915 -20.4082 159.6224 -136.5374 43.4932 161.2155 44.2957 -80.5946 -75.8392 167.241 42.3507 38.6391 -78.2807 156.829 0.128 179.8857 -179.9044 -0.1466 -0.0588 179.8862 -179.8152 0.1298 -0.0823 -179.9739 179.8989 0.0073 -0.5851 119.1253 -120.4936 179.4328 -60.8568 59.5243 0.0372 179.9281 -179.9078 -0.0168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 3994 LenP2D= 13804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.49D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00281 0.00793 0.00856 0.01192 0.01592 0.01837 0.01996 0.02049 0.02082 0.02111 0.02143 0.02226 0.04239 0.05346 0.05481 0.05925 0.07274 0.07410 0.09271 0.10026 0.10488 0.10909 0.12396 0.13351 0.15374 0.15992 0.15998 0.16000 0.16001 0.16005 0.16078 0.16127 0.16490 0.20645 0.22036 0.22846 0.23581 0.24744 0.24955 0.26620 0.27474 0.29653 0.32164 0.32360 0.32679 0.33018 0.33301 0.33346 0.33679 0.33804 0.33860 0.34000 0.34284 0.34377 0.34812 0.35277 0.35342 0.38834 0.40946 0.42815 0.43954 0.44571 0.45854 0.51234 0.52215 RFO step: Lambda=-1.81201914D-08. 1 2 0.00066703 0.00000019 0.00000015 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.77230 2.75886 2.59582 2.58508 2.86776 2.90606 2.08950 2.08664 2.67584 2.10493 2.09880 2.67208 2.06876 2.68630 2.86442 2.66431 2.07032 2.06975 2.08035 2.09050 2.09022 2.10031 2.08178 2.10116 1.95604 2.08012 1.95236 1.91219 1.93244 1.87678 1.90582 1.88212 2.02550 2.12795 2.12972 1.86541 1.92131 1.93393 1.93535 1.91365 1.89445 2.07581 2.09459 2.11278 2.12471 2.04136 2.11711 2.07928 2.10152 2.10239 2.07849 2.09313 2.11156 1.91233 1.94120 1.94347 1.89599 1.89923 1.87030 1.94726 1.85743 1.94796 1.90828 1.89469 1.90754 3.12381 -1.05612 1.03963 -1.05765 -3.13792 1.06551 -3.14022 -0.00345 -0.00048 -3.13796 1.10350 -2.03326 -0.97596 2.17046 -3.04965 0.09678 -3.10941 1.07951 -1.01218 -1.00916 -3.10342 1.08808 1.02855 -1.06572 3.12578 0.00540 -3.14036 -3.14131 -0.00388 -0.00337 3.13779 -3.14076 0.00041 0.00235 -3.13783 3.13965 -0.00053 -0.02302 2.07344 -2.12497 3.12267 -1.06406 1.02072 -0.00033 3.13984 -3.14149 -0.00133 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00014 0.00007 0.00001 -0.00008 0.00010 0.00004 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00002 -0.00002 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00022 0.00022 0.00016 0.00002 0.00002 0.00000 0.00012 0.00004 -0.00007 0.00003 -0.00074 -0.00067 -0.00061 -0.00053 -0.00071 -0.00064 0.00058 0.00056 0.00060 0.00053 0.00051 0.00056 0.00059 0.00057 0.00061 0.00000 -0.00005 -0.00008 -0.00013 -0.00001 -0.00004 0.00004 0.00001 0.00006 0.00009 -0.00005 -0.00002 -0.00008 -0.00006 -0.00006 0.00002 0.00004 0.00004 -0.00002 -0.00004 0.00001 -0.00002 -0.00003 0.00002 -0.00005 0.00006 0.00004 -0.00001 -0.00004 0.00003 0.00003 0.00002 0.00003 -0.00002 0.00000 -0.00006 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00009 -0.00001 -0.00001 0.00005 0.00004 0.00003 -0.00004 0.00001 0.00003 0.00007 -0.00001 0.00005 -0.00001 -0.00016 0.00006 -0.00003 -0.00001 0.00004 -0.00004 -0.00002 0.00005 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00006 0.00001 0.00003 0.00004 0.00000 -0.00077 -0.00074 -0.00065 0.00025 0.00027 0.00030 0.00020 0.00016 -0.00020 0.00015 0.00040 0.00044 0.00041 0.00045 0.00038 0.00042 -0.00023 -0.00026 -0.00022 -0.00027 -0.00030 -0.00026 -0.00019 -0.00021 -0.00018 -0.00013 -0.00005 -0.00017 -0.00009 0.00013 0.00009 0.00005 0.00001 0.00020 0.00008 -0.00016 -0.00028 -0.00011 -0.00013 -0.00012 0.00023 0.00022 0.00022 -0.00016 -0.00005 -0.00012 -0.00001 -0.00005 0.00003 -0.00005 0.00007 0.00004 0.00000 -0.00003 0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00006 0.00006 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00024 0.00006 0.00000 -0.00003 0.00014 0.00007 -0.00004 0.00002 0.00001 0.00011 -0.00001 0.00003 -0.00003 -0.00012 0.00002 -0.00003 -0.00002 0.00005 -0.00003 -0.00004 0.00007 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00007 -0.00001 -0.00002 0.00004 0.00004 0.00002 -0.00003 -0.00005 0.00000 0.00003 0.00003 0.00001 -0.00054 -0.00052 -0.00048 0.00028 0.00028 0.00030 0.00032 0.00021 -0.00027 0.00018 -0.00034 -0.00023 -0.00020 -0.00009 -0.00033 -0.00022 0.00034 0.00030 0.00038 0.00026 0.00022 0.00029 0.00040 0.00036 0.00044 -0.00013 -0.00010 -0.00025 -0.00022 0.00012 0.00005 0.00009 0.00002 0.00026 0.00017 -0.00021 -0.00030 -0.00019 -0.00019 -0.00018 0.00025 0.00026 0.00026 -0.00018 -0.00009 -0.00011 -0.00003 2.77225 2.75889 2.59576 2.58515 2.86780 2.90606 2.08946 2.08665 2.67587 2.10496 2.09883 2.67206 2.06875 2.68624 2.86447 2.66435 2.07031 2.06974 2.08034 2.09049 2.09022 2.10029 2.08177 2.10115 1.95603 2.08013 1.95212 1.91225 1.93244 1.87676 1.90595 1.88219 2.02547 2.12798 2.12973 1.86552 1.92131 1.93397 1.93533 1.91353 1.89446 2.07578 2.09457 2.11283 2.12468 2.04132 2.11717 2.07928 2.10153 2.10237 2.07851 2.09311 2.11156 1.91226 1.94119 1.94344 1.89603 1.89927 1.87032 1.94723 1.85739 1.94795 1.90832 1.89473 1.90755 3.12327 -1.05664 1.03915 -1.05737 -3.13763 1.06581 -3.13990 -0.00324 -0.00075 -3.13778 1.10316 -2.03349 -0.97616 2.17038 -3.04998 0.09656 -3.10907 1.07981 -1.01180 -1.00890 -3.10320 1.08837 1.02895 -1.06535 3.12622 0.00527 -3.14046 -3.14156 -0.00410 -0.00326 3.13784 -3.14067 0.00043 0.00261 -3.13766 3.13944 -0.00083 -0.02321 2.07325 -2.12516 3.12292 -1.06380 1.02098 -0.00051 3.13975 3.14158 -0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.002409 0.000667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.425236e-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 1 1 2 2 3 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 5 11 4 7 4 5 12 13 6 14 15 8 16 9 10 9 17 18 19 20 21 22 23 24 1.467 1.4599 1.3736 1.368 1.5176 1.5378 1.1057 1.1042 1.416 1.1139 1.1106 1.414 1.0947 1.4215 1.5158 1.4099 1.0956 1.0953 1.1009 1.1062 1.1061 1.1114 1.1016 1.1119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 4 4 5 5 12 2 2 3 1 1 1 3 3 14 4 4 8 2 2 9 6 6 9 7 7 8 7 7 7 19 19 20 1 1 1 22 22 23 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 7 5 12 13 12 13 13 3 6 6 3 14 15 14 15 15 8 16 16 9 10 10 9 17 17 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 112.0726 119.1819 111.8618 109.5603 110.7207 107.5318 109.1953 107.8373 116.0528 121.9228 122.0238 106.8802 110.0832 110.8063 110.8876 109.644 108.5438 118.9351 120.0109 121.0535 121.7371 116.9611 121.3013 119.1337 120.4081 120.4582 119.0887 119.9277 120.9835 109.5685 111.2225 111.3523 108.6322 108.8181 107.1601 111.5699 106.4232 111.6096 109.3366 108.5579 109.294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 5 7 7 4 4 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 2 2 3 3 4 4 16 16 2 2 10 10 2 2 2 9 9 9 6 6 17 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 5 5 5 11 11 11 4 4 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 3 14 15 22 23 24 3 6 9 10 2 6 2 6 2 6 1 14 15 1 14 15 1 14 15 8 16 8 16 9 17 9 17 8 18 8 18 19 20 21 19 20 21 7 18 7 178.9811 -60.5111 59.5666 -60.5986 -179.7895 61.0492 -179.9211 -0.1976 -0.0277 -179.7919 63.2259 -116.4972 -55.9185 124.3584 -174.732 5.5449 -178.1562 61.8513 -57.9935 -57.8205 -177.813 62.3422 58.9314 -61.061 179.0941 0.3094 -179.9292 -179.9836 -0.2223 -0.1933 179.7821 -179.9521 0.0233 0.1349 -179.7843 179.889 -0.0302 -1.3188 118.7991 -121.752 178.9158 -60.9662 58.4827 -0.0189 179.8994 180.0057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:10,11,8,9,6,3,5,7,4,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.2/rA:24ON2CC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s2;s6;s7s8;s7;s1;s3;s3;s5;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.603869 0.000000 2.334185 2.438246 0.000000 3.669382 1.363101 1.502487 0.000000 1.450432 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2.440755 0.000000 6.452388 2.436778 4.301775 2.785509 5.060042 2.434824 1.421528 1.409894 0.000000 6.572681 2.459504 4.905950 3.732247 5.260305 4.304548 1.515784 3.842501 2.560718 0.000000 1.459925 5.333470 3.746929 4.952488 2.427600 5.983668 6.593184 7.173319 7.440972 7.318729 0.000000 2.604137 2.715286 1.105714 2.156185 2.147542 3.301651 4.018611 4.480884 4.769653 5.017262 3.971242 0.000000 2.638466 3.381667 1.104205 2.169790 2.168129 2.666557 4.528395 4.073401 4.835013 5.833843 4.016212 1.786015 0.000000 2.124896 3.434186 2.197065 2.816732 1.113883 3.572612 4.510965 4.661110 5.057407 5.540123 2.698604 3.087326 2.530039 0.000000 2.131486 2.729065 2.178707 2.765515 1.110638 4.031794 3.947135 4.977923 4.945713 4.622044 2.700770 2.493724 3.087887 1.805862 0.000000 4.841589 3.421109 2.788902 2.180404 3.862975 1.094740 3.883634 2.189719 3.436427 5.398250 6.050964 3.583662 2.431428 3.717219 4.527435 0.000000 6.950278 3.922947 4.744931 3.436850 5.691419 2.183547 3.440550 1.095564 2.180375 4.736852 8.042339 5.412891 4.784476 5.466225 5.983139 2.533250 0.000000 7.521147 3.418491 5.395804 3.880284 6.111277 3.437099 2.184922 2.185700 1.095262 2.777102 8.464030 5.835488 5.918860 6.063096 5.931982 4.358553 2.529083 0.000000 6.139205 2.511458 4.775106 3.884578 4.946304 4.765094 2.151123 4.591805 3.457023 1.100876 6.784076 4.739686 5.805314 5.367350 4.144933 5.827501 5.577335 3.835181 0.000000 7.398256 3.192977 5.588639 4.384057 6.134904 4.826066 2.176090 4.213884 2.893227 1.106244 8.233706 5.571935 6.468549 6.488467 5.540673 5.903517 4.998005 2.853684 1.792731 0.000000 7.149504 3.211712 5.612521 4.400743 5.781500 4.830748 2.177605 4.206354 2.878938 1.106097 7.755759 5.867311 6.516164 5.884793 5.112823 5.909083 4.984945 2.825559 1.794697 1.780243 0.000000 2.135351 5.235836 4.109020 5.145691 2.718898 6.314107 6.440066 7.384222 7.441583 6.946687 1.111434 4.219303 4.627927 3.097253 2.516445 6.560388 8.326977 8.414640 6.290613 7.874065 7.342739 0.000000 2.062618 6.259405 4.476469 5.814707 3.351537 6.824546 7.561082 8.080294 8.407750 8.291562 1.101630 4.549283 4.596248 3.685025 3.688605 6.794128 8.928355 9.451656 7.718533 9.163958 8.782106 1.805466 0.000000 2.136190 5.636286 4.123462 5.175837 2.723249 6.033774 6.799892 7.175663 7.516238 7.586992 1.111886 4.600616 4.282213 2.517212 3.097594 6.033487 7.964985 8.506928 7.153700 8.566572 7.896858 1.805045 1.805359 0.000000 2.2168484 0.5082119 0.4345654 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 3996 LenP2D= 13809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.36D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.873423803371 -479.941214447440 -0.067790644069 -480.055008596829 -0.113794149389 -480.061111085612 -0.006102488783 -480.065457723473 -0.004346637861 -480.065634646978 -0.000176923505 -480.065657104439 -0.000022457461 -480.065658612480 -0.000001508040 -480.065701796118 -0.000043183639 -480.065701842739 -0.000000046620 -480.065701905784 -0.000000063045 -480.065701945927 -0.000000040143 -480.065701948159 -0.000000002233 -480.065701948236 -0.000000000077 -480.065701948233 0.000000000003 -480.065701948229 0.000000000004 -480.065701948 16 4.780918397533e+02 -2.276397245629e+03 7.391212598845e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.46044311e-01 3.53870590e-01 -8.40866695e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000702321 0.001806777 0.009868934 0.000116729 -0.004148048 0.001176079 -0.001045006 -0.003029874 0.009330548 0.000704602 -0.002747757 0.006928800 0.006386454 0.005064603 0.011188683 0.004937511 0.000343334 0.000421259 0.002568159 -0.001191683 -0.000001769 -0.003857311 0.011770031 -0.005167699 -0.003181623 -0.004360302 0.000677932 -0.003493844 -0.013165196 0.003374511 0.005480104 0.004868413 0.011908940 -0.003248817 0.003018007 -0.006690506 0.000346975 -0.000280223 -0.007585368 -0.005338782 0.001796278 -0.004742863 -0.004112552 -0.004325249 -0.003092872 0.004214585 0.004419615 0.000132270 -0.001511418 0.003488196 -0.001277159 -0.006411357 -0.000198214 -0.001341810 0.002626785 0.003078645 -0.000310081 -0.005000974 0.001179322 0.001601284 -0.003741433 -0.000454119 -0.004028035 0.003010701 -0.009316529 -0.005981823 0.007669424 -0.001245906 -0.005158289 0.002178768 0.003629877 -0.011230967 0.013165196 0.005077328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -480.072496624136 -480.072685316821 -0.000188692684 -480.072684741979 0.000000574841 -480.072686512233 -0.000001770254 -480.072656453215 0.000030059018 -480.072656266103 0.000000187112 -480.072656622486 -0.000000356383 -480.072656639513 -0.000000017027 -480.072656649185 -0.000000009672 -480.072656649245 -0.000000000060 -480.072656649259 -0.000000000014 -480.072656649274 -0.000000000015 -480.072656649 12 4.776596513907e+02 -2.267797193396e+03 7.350863790783e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -18.752478 -13.990275 -9.945407 -9.942917 -9.933170 -9.928567 -9.922741 -9.911745 -9.911407 -9.892412 -9.888770 -0.921276 -0.862243 -0.728335 -0.726767 -0.677918 -0.633962 -0.607530 -0.561739 -0.544841 -0.526038 -0.453521 -0.441947 -0.425940 -0.412183 -0.399685 -0.386572 -0.380106 -0.371179 -0.361402 -0.354972 -0.341209 -0.328843 -0.314732 -0.308487 -0.302126 -0.257054 -0.252778 -0.224133 -0.200794 -0.192784 -0.057219 -0.045115 0.058310 0.079199 0.096201 0.102233 0.106046 0.116947 0.125817 0.132209 0.139617 0.152985 0.163025 0.166875 0.174496 0.181814 0.184027 0.189351 0.192772 0.205909 0.213225 0.227771 0.235413 0.246305 0.252464 0.255507 0.260209 0.271255 0.284648 0.302365 0.311409 0.323702 0.337822 0.351228 0.354142 0.358967 0.361522 0.369909 0.385393 0.398258 0.401706 0.410870 0.423481 0.431324 0.448482 0.463202 0.479452 0.514349 0.539053 0.576427 0.597088 0.599746 0.611646 0.662475 0.699924 0.718978 0.773595 0.789384 0.840562 0.853977 0.859711 0.896970 0.904557 0.926460 0.946894 0.957265 0.975483 0.997785 1.020424 1.057860 1.065657 1.070558 1.106419 1.120239 1.131437 1.191793 1.201117 1.219960 1.237699 1.265586 1.350870 1.404000 1.471813 1.712497 22.347128 22.478805 22.513573 22.535219 22.574449 22.627814 22.648438 22.677797 22.740298 31.554566 41.532126 29.118530 22.045520 15.956565 15.956015 15.959601 15.958938 15.955913 15.954735 15.954516 15.955412 15.955510 2.488614 1.805863 1.615366 1.622084 1.537615 1.512004 1.589835 1.605568 1.567135 1.470455 1.065712 1.300426 1.492150 1.098112 1.327546 1.257893 1.063319 1.086471 1.310871 1.187142 1.137198 1.254855 1.305012 1.506911 1.156653 2.082476 1.340740 1.229907 1.929766 2.110872 1.603284 1.473014 1.627954 1.757115 1.321546 1.128802 1.200942 1.158027 1.129054 1.532682 1.212821 1.105058 1.227063 1.229313 1.226106 1.142162 1.356301 1.203505 1.107186 1.480158 1.215505 1.330255 1.185049 1.107183 1.370170 1.284892 1.272590 1.579225 1.349362 1.280597 1.514131 2.222852 1.883532 2.011159 1.743814 1.805328 1.757477 1.574781 1.692100 1.680001 2.210756 2.205873 1.998727 1.793516 2.027775 2.087253 2.304849 1.799427 1.961641 2.557035 2.829600 2.333207 2.671864 2.129108 2.172634 2.249492 2.283729 2.497265 2.807226 2.786973 2.891994 2.975210 3.006137 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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 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 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 1.13240 0.85939 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0.50703 0.26479 0.50733 0.26694 0.51247 0.28550 0.51418 0.25424 0.51254 0.28939 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.271574 -0.056164 -0.516718 0.172590 -0.267996 -0.369601 0.143885 -0.165470 -0.312086 -0.786598 -0.497284 0.238151 0.221855 0.189544 0.224664 0.242574 0.235190 0.236810 0.252635 0.228182 0.225729 0.202030 0.231584 0.198068 0.00000 -6.46929643e-01 2.16055011e-01 -7.02457391e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6443 0.5492 -1.7855 2.4886 -58.7133 -61.7079 -68.0344 -2.8452 -4.0764 0.8778 4.1052 1.1106 -5.2158 -2.8452 -4.0764 0.8778 -29.7967 1.5094 -3.8508 -13.2415 -19.5280 -28.1443 -0.9905 -5.3194 -2.8331 3.5205 -2383.5808 -593.0212 -170.0388 -52.1417 -18.6426 5.1442 -22.6796 50.2967 -24.3855 -516.5937 -470.6397 -141.4613 -8.9033 21.2691 16.4395 0 -480.0726566 4.472E-9 1.492E-5 3.0521162,0.8257191,-3.8778352,-2.1153514,-3.0307105,0.6526448 C01 [X(C9H13N1O1)] -0.6469296 0.216055 -0.7024574 @ -0.000018091 0.000014351 -0.000012062 0.000041543 0.000025961 0.000028116 0.000019171 -0.000000157 0.000024282 -0.000019635 -0.000028154 -0.000013585 0.000016291 -0.000003946 0.000007602 -0.000014372 0.000016028 -0.000000652 -0.000040718 0.000016018 -0.000054336 0.000016356 0.000008868 -0.000004445 0.000009146 -0.000028098 0.000024371 -0.000005573 -0.000025368 0.000013775 0.000009594 -0.000015044 -0.000017477 0.000001276 0.000002174 -0.000013214 -0.000007855 0.000006736 0.000000444 0.000000163 0.000009360 -0.000002230 -0.000009854 -0.000005778 0.000003991 -0.000000487 -0.000005028 0.000004905 -0.000003358 -0.000005058 -0.000002041 0.000000262 -0.000004285 0.000002354 0.000003429 0.000004731 0.000001275 0.000003490 -0.000000813 -0.000000407 0.000002445 -0.000000438 0.000001554 -0.000001506 0.000008405 0.000001183 -0.000002224 0.000005728 0.000001438 0.000000508 0.000003806 0.000005156 138.1024 AuxInfo=1/0/N:10,11,8,9,6,3,5,7,4,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.2/rA:24ON2CC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s2;s6;s7s8;s7;s1;s3;s3;s5;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000294865 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:10,11,8,9,6,3,5,7,4,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.2/rA:24ON2CC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s2;s6;s7s8;s7;s1;s3;s3;s5;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19238.inp" -scrdir="/scratch/" chk=000294865-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 000294865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 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 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 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 (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| 0.000110 0.000030 0.164727 0.035324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.590901e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 574.9784761501 136 316 136 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 138.1024 AuxInfo=1/0/N:10,11,8,9,6,3,5,7,4,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.2/rA:24ON2CC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s2;s6;s7s8;s7;s1;s3;s3;s5;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.350695 0.000000 2.413975 2.453764 0.000000 3.781797 1.373647 1.517551 0.000000 1.467036 3.037760 1.537823 2.530983 0.000000 4.809309 2.439052 2.566505 1.415996 3.616450 0.000000 5.677669 1.367967 3.724307 2.364463 4.306001 2.789405 0.000000 6.082784 2.827384 3.848273 2.437598 4.777228 1.414005 2.440755 0.000000 6.452388 2.436778 4.301775 2.785509 5.060042 2.434825 1.421527 1.409894 0.000000 6.572682 2.459505 4.905951 3.732247 5.260305 4.304548 1.515784 3.842501 2.560717 0.000000 1.459925 5.333470 3.746930 4.952489 2.427600 5.983668 6.593184 7.173320 7.440973 7.318730 0.000000 2.604137 2.715286 1.105714 2.156185 2.147542 3.301651 4.018611 4.480885 4.769654 5.017262 3.971242 0.000000 2.638466 3.381667 1.104204 2.169790 2.168128 2.666557 4.528395 4.073401 4.835014 5.833843 4.016212 1.786015 0.000000 2.124896 3.434186 2.197065 2.816733 1.113884 3.572612 4.510965 4.661111 5.057407 5.540123 2.698604 3.087326 2.530039 0.000000 2.131486 2.729065 2.178708 2.765516 1.110638 4.031794 3.947136 4.977923 4.945713 4.622045 2.700770 2.493724 3.087887 1.805862 0.000000 4.841589 3.421109 2.788902 2.180404 3.862975 1.094740 3.883633 2.189719 3.436427 5.398250 6.050965 3.583662 2.431428 3.717219 4.527435 0.000000 6.950278 3.922947 4.744930 3.436850 5.691419 2.183547 3.440549 1.095564 2.180376 4.736852 8.042339 5.412891 4.784476 5.466225 5.983139 2.533250 0.000000 7.521148 3.418491 5.395803 3.880284 6.111277 3.437099 2.184921 2.185700 1.095262 2.777101 8.464031 5.835488 5.918860 6.063096 5.931983 4.358553 2.529084 0.000000 6.139205 2.511457 4.775106 3.884577 4.946304 4.765094 2.151123 4.591805 3.457022 1.100876 6.784076 4.739686 5.805314 5.367350 4.144933 5.827501 5.577334 3.835180 0.000000 7.398256 3.192978 5.588639 4.384056 6.134904 4.826067 2.176091 4.213884 2.893226 1.106244 8.233707 5.571936 6.468549 6.488467 5.540673 5.903517 4.998005 2.853683 1.792731 0.000000 7.149504 3.211712 5.612522 4.400743 5.781500 4.830749 2.177605 4.206354 2.878938 1.106098 7.755760 5.867311 6.516165 5.884794 5.112824 5.909083 4.984945 2.825558 1.794698 1.780243 0.000000 2.135351 5.235835 4.109021 5.145691 2.718898 6.314107 6.440066 7.384222 7.441582 6.946687 1.111434 4.219302 4.627927 3.097253 2.516444 6.560388 8.326977 8.414640 6.290613 7.874065 7.342739 0.000000 2.062619 6.259405 4.476470 5.814708 3.351537 6.824546 7.561082 8.080295 8.407751 8.291562 1.101630 4.549283 4.596249 3.685026 3.688605 6.794129 8.928355 9.451657 7.718533 9.163959 8.782106 1.805467 0.000000 2.136190 5.636285 4.123462 5.175837 2.723249 6.033774 6.799892 7.175663 7.516238 7.586992 1.111886 4.600615 4.282212 2.517211 3.097593 6.033487 7.964984 8.506928 7.153700 8.566572 7.896858 1.805045 1.805360 0.000000 C9H13NO 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 0 138.1024 AuxInfo=1/0/N:10,11,8,9,6,3,5,7,4,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.2/rA:24ON2CC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s2;s6;s7s8;s7;s1;s3;s3;s5;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2168485 0.5082118 0.4345653 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= 4278 NPrTT= 21591 LenC2= 3996 LenP2D= 13809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.36D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.890830142681 -479.954045406746 -0.063215264065 -480.061842345017 -0.107796938271 -480.067754002042 -0.005911657026 -480.072506635957 -0.004752633914 -480.072660058839 -0.000153422882 -480.072684399629 -0.000024340790 -480.072686154127 -0.000001754498 -480.072646153089 0.000040001037 -480.072646248923 -0.000000095833 -480.072646249984 -0.000000001061 -480.072646308912 -0.000000058928 -480.072646310435 -0.000000001523 -480.072646310499 -0.000000000065 -480.072646310520 -0.000000000021 -480.072646310519 0.000000000001 -480.072646311 16 4.776597121185e+02 -2.267797310060e+03 7.350864754807e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691291. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.19D-15 1.33D-09 XBig12= 1.96D+02 7.96D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 5.47D+01 1.43D+00. 72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 1.53D-01 5.95D-02. 72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 2.34D-05 4.58D-04. 37 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 2.64D-09 5.97D-06. 3 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 2.73D-13 5.87D-08. 1 vectors produced by pass 6 Test12= 5.19D-15 1.33D-09 XBig12= 1.94D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 329 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.841 3.551 110.310 -9.057 3.133 68.036 221.854 8.264 206.612 -28.571 10.647 111.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT727S 2018-04-17T03:16:23.000+02:00 -18.75247 -13.99027 -9.94540 -9.94292 -9.93317 -9.92857 -9.92274 -9.91174 -9.91141 -9.89241 -9.88877 -0.92127 -0.86224 -0.72834 -0.72677 -0.67792 -0.63396 -0.60753 -0.56174 -0.54484 -0.52604 -0.45352 -0.44195 -0.42594 -0.41218 -0.39968 -0.38657 -0.38010 -0.37118 -0.36140 -0.35497 -0.34121 -0.32884 -0.31473 -0.30849 -0.30212 -0.25705 -0.25278 -0.22413 -0.20079 -0.19278 -0.05722 -0.04511 0.05831 0.07920 0.09620 0.10224 0.10604 0.11695 0.12582 0.13220 0.13961 0.15299 0.16302 0.16688 0.17450 0.18182 0.18403 0.18936 0.19277 0.20591 0.21322 0.22776 0.23542 0.24631 0.25248 0.25551 0.26023 0.27126 0.28466 0.30239 0.31140 0.32370 0.33783 0.35123 0.35413 0.35898 0.36156 0.36992 0.38540 0.39828 0.40170 0.41088 0.42350 0.43135 0.44851 0.46320 0.47948 0.51432 0.53905 0.57644 0.59709 0.59974 0.61166 0.66242 0.69994 0.71900 0.77359 0.78939 0.84056 0.85398 0.85971 0.89697 0.90456 0.92647 0.94688 0.95728 0.97548 0.99778 1.02042 1.05786 1.06566 1.07056 1.10643 1.12024 1.13144 1.19179 1.20111 1.21996 1.23770 1.26560 1.35086 1.40401 1.47183 1.71249 22.34713 22.47881 22.51357 22.53522 22.57445 22.62782 22.64844 22.67779 22.74030 31.55457 41.53213 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.271570 -0.056257 -0.516707 0.172637 -0.268101 -0.369510 0.144071 -0.165550 -0.312150 -0.786639 -0.497275 0.238159 0.221839 0.189582 0.224691 0.242497 0.235215 0.236825 0.252646 0.228193 0.225730 0.202028 0.231582 0.198064 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.271570 -0.056257 -0.056709 0.172637 0.146172 -0.127014 0.144071 0.069665 -0.075325 -0.080070 0.134399 0.00000 6.21759467e-01 -1.35714657e-01 -7.44096364e-01 1.38840627e+02 3.55108035e+00 1.10309898e+02 -9.05655231e+00 3.13319825e+00 6.80358403e+01 -13.6656 -1.2806 -0.0007 0.0006 0.0007 7.8000 14.3524 26.5871 72.7089 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 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 7.6994 25.5798 72.7071 79.1617 97.3436 186.9906 214.9129 227.4398 259.3388 293.7692 375.6836 419.1984 444.9106 538.8012 564.5755 613.2242 721.0181 749.3130 789.6385 813.9135 890.0864 908.7762 929.6636 957.3905 993.1078 996.3173 1042.6523 1046.2111 1054.0320 1075.9886 1091.6931 1115.2160 1157.8211 1169.5336 1173.0841 1225.1918 1264.7289 1266.8160 1295.8072 1326.6577 1370.6464 1386.7290 1393.5984 1437.7295 1447.5839 1458.0641 1459.8872 1464.5129 1469.8903 1470.7197 1492.8284 1574.3113 1582.3010 2917.0316 2926.1901 2982.6224 2988.9540 2993.4279 3010.0603 3060.3730 3076.8319 3099.8038 3115.3452 3129.7069 3144.9423 3162.1140 1.1920 2.1197 3.1924 2.3664 2.7790 2.9815 2.9009 1.3185 2.8770 4.3671 2.9192 2.9396 3.1284 4.9527 3.7250 4.8955 4.8990 2.1238 1.4074 1.3921 4.2705 1.4306 2.4367 5.2632 1.3599 1.8213 2.7034 1.6094 2.1930 4.6641 1.5814 1.2532 1.4701 1.1399 1.2175 1.6788 2.1192 1.2093 3.0793 2.6501 1.4480 1.4328 2.0175 1.1497 2.4909 1.0514 1.0989 1.1408 1.0607 1.0477 1.0775 6.5214 5.5456 1.0457 1.0476 1.0381 1.1010 1.1029 1.0593 1.0972 1.1031 1.0969 1.0982 1.0868 1.0929 1.1006 0.0000 0.0008 0.0099 0.0087 0.0155 0.0614 0.0789 0.0402 0.1140 0.2221 0.2427 0.3044 0.3649 0.8471 0.6996 1.0846 1.5006 0.7026 0.5170 0.5433 1.9934 0.6961 1.2408 2.8423 0.7903 1.0652 1.7315 1.0379 1.4355 3.1815 1.1104 0.9183 1.1612 0.9187 0.9871 1.4848 1.9972 1.1435 3.0464 2.7481 1.6028 1.6234 2.3086 1.4002 3.0754 1.3170 1.3799 1.4416 1.3503 1.3352 1.4148 9.5229 8.1804 5.2423 5.2849 5.4410 5.7955 5.8225 5.6551 6.0548 6.1527 6.2102 6.2797 6.2719 6.3690 6.4840 0.3359 3.3724 1.7727 3.7201 2.6729 1.4619 7.8504 4.8671 6.1427 0.8703 3.3966 2.6487 2.5161 3.1390 3.3432 4.2762 1.9847 23.3300 25.3186 9.0383 14.2517 0.0604 4.2475 2.7706 0.7139 7.3287 28.7821 9.4548 13.6756 106.6778 23.3589 0.3484 3.3113 1.1561 4.7035 3.1555 3.2620 2.8925 8.4396 0.9724 19.9345 10.8149 12.0687 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