Gaussian 09 GINC-KIMIK2125 CBGUSER 000081561 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:12,10,11,7,8,3,4,9,6,2,5,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1/rA:24O1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;;s7s9;s8s9;s9;s2;s3;s3;s4;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11162.inp" -scrdir="/scratch/" chk=000081561.chk nprocshared=8 mem=31GB #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 000081561 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 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 R25 1 2 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 5 3 4 5 13 4 14 15 16 17 6 7 8 10 18 11 19 10 11 12 20 21 22 23 24 1.2328 1.4863 1.4864 1.5011 1.0851 1.5006 1.0832 1.0833 1.0834 1.0832 1.4543 1.3948 1.3949 1.3948 1.0865 1.3948 1.087 1.3949 1.3948 1.4915 1.0868 1.0868 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 2 2 4 4 14 2 2 3 3 16 1 1 2 5 5 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 9 9 9 22 22 23 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 13 5 13 13 14 15 14 15 15 16 17 16 17 17 2 6 6 7 8 8 10 18 18 11 19 19 11 12 12 9 20 20 9 21 21 22 23 24 23 24 24 118.0934 116.2943 118.1291 118.0687 114.9483 119.1952 117.9391 117.5342 117.6642 114.2371 117.7969 120.0049 117.7099 117.0039 114.0941 117.5221 124.9648 117.5126 119.9879 120.0198 119.9923 120.0054 121.8396 118.1458 120.0059 120.9155 119.0783 119.9955 120.0105 119.994 120.0005 119.3256 120.6738 120.0005 119.319 120.6804 111.1419 111.1478 110.0719 106.9922 108.694 108.6919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 5 5 13 13 5 5 13 13 3 3 4 4 13 13 14 14 15 15 1 1 2 2 5 5 8 8 5 5 7 7 6 6 18 18 6 6 19 19 11 11 12 12 10 10 12 12 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 4 4 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 15 14 15 16 17 16 17 1 6 1 6 1 6 16 17 16 17 7 8 7 8 10 18 10 18 11 19 11 19 9 20 9 20 9 21 9 21 7 20 7 20 8 21 8 21 22 23 24 22 23 24 1.5702 -144.3887 144.4216 -1.5373 144.3303 -2.5291 -1.4739 -148.3332 54.8716 -124.8836 124.694 -55.0612 -88.4646 91.7803 -142.9446 -1.2046 -0.1957 141.5443 150.2649 -29.7978 -30.0001 149.9372 179.9333 -1.1906 -0.004 178.8721 -179.9355 -0.1559 0.0018 179.7814 0.0103 179.871 -178.9069 0.9538 -0.0059 179.8468 -179.7896 0.0632 -0.0144 -179.8732 179.9862 0.1274 0.0122 -179.8385 -179.9883 0.1609 -149.4514 -30.4031 90.0734 30.5492 149.5975 -89.9261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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= 4656 NPrTT= 23724 LenC2= 4397 LenP2D= 15429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.05D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00179 0.00696 0.01635 0.01895 0.02094 0.02138 0.02147 0.02157 0.02161 0.02173 0.02229 0.02270 0.02342 0.02645 0.03122 0.03156 0.03826 0.04071 0.07088 0.07301 0.07751 0.10373 0.10801 0.13810 0.14750 0.15397 0.15999 0.16003 0.16013 0.16043 0.16107 0.16143 0.17536 0.22014 0.22892 0.24255 0.24823 0.25111 0.25419 0.28211 0.28977 0.32126 0.33239 0.33965 0.34199 0.34270 0.34355 0.35110 0.35178 0.35195 0.35303 0.35490 0.35590 0.35638 0.35733 0.36713 0.39506 0.40755 0.42675 0.43927 0.45763 0.46293 0.47527 0.49288 0.85552 RFO step: Lambda=-6.91085065D-08. 1 2 3 0.00156148 0.00000165 0.00000000 0.00000145 0.00000006 0.00000006 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 D51 D52 2.40777 2.93720 2.93424 2.82963 2.06217 2.86366 2.06610 2.06627 2.06628 2.06628 2.84015 2.68465 2.68833 2.66591 2.06852 2.65611 2.06945 2.68071 2.68727 2.86708 2.07242 2.07268 2.08717 2.08566 2.09311 2.04477 2.03106 2.04323 2.02801 2.06036 2.00983 2.04230 2.04322 2.08265 2.02504 2.04094 2.00917 2.08135 2.04285 2.02660 2.08808 2.09790 2.09721 2.16180 2.05673 2.06460 2.10489 2.10739 2.07084 2.10960 2.05529 2.11828 2.05983 2.11332 2.10992 2.11508 2.08588 2.08222 2.11233 2.08896 2.08189 1.94613 1.94861 1.93449 1.88825 1.86921 1.87366 -0.02981 -2.50096 2.54608 0.07492 2.49873 0.02759 -0.06929 -2.54042 -0.60843 2.53658 0.55136 -2.58681 3.10854 -0.02963 -2.59146 -0.00005 -0.00036 2.59106 3.06422 -0.06700 -0.08081 3.07115 -3.13261 -0.00348 -0.00143 3.12770 3.13662 0.00008 0.00481 -3.13174 -0.00568 3.13448 -3.13507 0.00509 -0.00117 -3.14090 3.13520 -0.00453 0.00920 -3.13096 -3.11601 0.02701 -0.00580 3.13394 3.11945 -0.02399 -2.52262 -0.40808 1.67986 0.63582 2.75036 -1.44488 0.00004 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00005 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00011 -0.00008 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00011 -0.00004 0.00009 -0.00005 0.00006 -0.00018 0.00016 -0.00014 0.00008 0.00002 -0.00006 -0.00011 -0.00003 0.00010 0.00004 0.00005 -0.00009 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00016 -0.00013 -0.00020 -0.00017 0.00019 0.00008 0.00021 0.00010 -0.00004 0.00014 -0.00007 0.00010 -0.00004 0.00013 0.00007 0.00002 0.00028 0.00023 -0.00019 -0.00007 -0.00036 -0.00024 0.00005 0.00005 -0.00007 -0.00007 -0.00004 -0.00007 0.00007 0.00004 0.00004 0.00003 0.00004 0.00003 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00008 -0.00007 0.00000 0.00000 0.00008 0.00007 0.00006 0.00003 0.00005 -0.00001 -0.00004 -0.00003 0.00002 -0.00031 0.00019 0.00006 0.00002 -0.00005 -0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00019 -0.00027 0.00042 -0.00020 0.00010 -0.00018 0.00013 -0.00042 0.00019 -0.00005 0.00016 -0.00016 0.00019 -0.00002 0.00008 -0.00003 -0.00005 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00004 -0.00049 -0.00071 -0.00057 -0.00079 0.00009 -0.00002 0.00025 0.00013 0.00161 0.00103 0.00152 0.00094 0.00157 0.00099 0.00006 0.00006 -0.00008 -0.00007 0.00176 0.00117 0.00235 0.00175 -0.00040 -0.00028 0.00019 0.00032 0.00029 0.00024 -0.00027 -0.00032 -0.00002 0.00011 -0.00014 -0.00002 0.00017 0.00015 0.00023 0.00020 -0.00009 -0.00021 0.00003 -0.00010 0.00001 0.00003 -0.00010 -0.00008 0.00204 0.00203 0.00209 0.00215 0.00214 0.00220 0.00002 -0.00020 0.00012 0.00005 0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00008 0.00030 -0.00031 0.00050 -0.00024 0.00016 -0.00036 0.00029 -0.00057 0.00027 -0.00003 0.00010 -0.00027 0.00016 0.00007 0.00012 0.00002 -0.00014 -0.00006 0.00006 0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00005 -0.00004 0.00004 -0.00065 -0.00084 -0.00078 -0.00097 0.00029 0.00006 0.00046 0.00023 0.00157 0.00116 0.00145 0.00104 0.00152 0.00111 0.00012 0.00008 0.00020 0.00015 0.00157 0.00110 0.00199 0.00151 -0.00036 -0.00023 0.00012 0.00024 0.00025 0.00016 -0.00020 -0.00028 0.00003 0.00014 -0.00010 0.00001 0.00013 0.00011 0.00022 0.00020 -0.00009 -0.00020 -0.00006 -0.00016 0.00002 0.00003 -0.00002 0.00000 0.00210 0.00206 0.00214 0.00214 0.00210 0.00217 2.40779 2.93700 2.93435 2.82968 2.06218 2.86365 2.06606 2.06627 2.06626 2.06626 2.84016 2.68463 2.68836 2.66592 2.06854 2.65610 2.06944 2.68069 2.68729 2.86708 2.07241 2.07267 2.08718 2.08565 2.09310 2.04468 2.03136 2.04292 2.02851 2.06012 2.00998 2.04194 2.04351 2.08208 2.02530 2.04091 2.00927 2.08108 2.04301 2.02667 2.08820 2.09792 2.09706 2.16175 2.05679 2.06461 2.10489 2.10735 2.07088 2.10959 2.05532 2.11826 2.05983 2.11335 2.10989 2.11508 2.08587 2.08223 2.11233 2.08895 2.08190 1.94613 1.94864 1.93451 1.88820 1.86918 1.87369 -0.03046 -2.50180 2.54530 0.07396 2.49901 0.02765 -0.06883 -2.54019 -0.60686 2.53775 0.55281 -2.58577 3.11006 -0.02852 -2.59133 0.00003 -0.00016 2.59121 3.06580 -0.06590 -0.07883 3.07267 -3.13296 -0.00371 -0.00131 3.12794 3.13687 0.00024 0.00462 -3.13202 -0.00566 3.13461 -3.13517 0.00511 -0.00104 -3.14078 3.13542 -0.00433 0.00911 -3.13116 -3.11607 0.02684 -0.00578 3.13397 3.11943 -0.02400 -2.52052 -0.40602 1.68200 0.63796 2.75245 -1.44271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000014 0.006051 0.001561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.071109e-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 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 5 3 4 5 13 4 14 15 16 17 6 7 8 10 18 11 19 10 11 12 20 21 22 23 24 1.2741 1.5543 1.5527 1.4974 1.0913 1.5154 1.0933 1.0934 1.0934 1.0934 1.5029 1.4207 1.4226 1.4107 1.0946 1.4056 1.0951 1.4186 1.422 1.5172 1.0967 1.0968 1.1045 1.1037 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 2 2 4 4 14 2 2 3 3 16 1 1 2 5 5 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 9 9 9 22 22 23 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 13 5 13 13 14 15 14 15 15 16 17 16 17 17 2 6 6 7 8 8 10 18 18 11 19 19 11 12 12 9 20 20 9 21 21 22 23 24 23 24 24 117.1564 116.3711 117.0687 116.1963 118.0502 115.1546 117.0151 117.0676 119.327 116.026 116.9373 115.1168 119.2525 117.0467 116.1157 119.638 120.2006 120.1611 123.8623 117.8422 118.293 120.6013 120.7448 118.6501 120.8714 117.7595 121.3684 118.0193 121.0843 120.8896 121.1852 119.5122 119.3025 121.0276 119.6885 119.2838 111.5053 111.6471 110.8382 108.1887 107.0981 107.3526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 5 5 13 13 5 5 13 13 3 3 4 4 13 13 14 14 15 15 1 1 2 2 5 5 8 8 5 5 7 7 6 6 18 18 6 6 19 19 11 11 12 12 10 10 12 12 10 10 10 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 4 4 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 14 15 14 15 16 17 16 17 1 6 1 6 1 6 16 17 16 17 7 8 7 8 10 18 10 18 11 19 11 19 9 20 9 20 9 21 9 21 7 20 7 20 8 21 8 21 22 23 24 22 23 -1.7079 -143.2946 145.8794 4.2927 143.1664 1.581 -3.9698 -145.5552 -34.8607 145.3354 31.5907 -148.2131 178.1061 -1.6978 -148.4797 -0.0028 -0.0204 148.4566 175.5669 -3.8387 -4.6303 175.964 -179.4851 -0.1993 -0.0819 179.2039 179.7154 0.0043 0.2758 -179.4352 -0.3257 179.5923 -179.6263 0.2918 -0.0669 -179.9601 179.6336 -0.2596 0.5273 -179.3909 -178.5344 1.5474 -0.332 179.5616 178.7316 -1.3748 -144.5353 -23.3815 96.249 36.4299 157.5838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13249 0.85918 0.97533 0.85158 1.30994 1.13142 0.94565 0.39823 0.23706 0.33652 1.17411 0.81418 0.73443 0.51312 0.90804 0.90743 0.89425 0.09772 0.08716 0.09909 1.17416 0.81434 0.73335 0.58884 0.87692 0.92352 0.91076 0.13953 0.17794 0.19540 1.17415 0.81438 0.73273 0.57332 0.90890 0.90039 0.90597 0.16734 0.16631 0.17086 1.17454 0.81372 0.79278 0.34868 0.94237 0.88467 0.67870 0.07897 0.07421 0.19816 1.17427 0.81386 0.75779 0.38942 0.91796 0.90693 0.82996 -0.08487 -0.18422 0.11005 1.17436 0.81394 0.75587 0.53767 0.93681 0.89300 0.79916 0.06373 0.12814 0.23395 1.17436 0.81395 0.75567 0.54148 0.92497 0.90624 0.79448 0.08143 0.19148 0.20554 1.17439 0.81398 0.76366 0.35229 0.91318 0.89308 0.78764 -0.11898 -0.14374 0.09685 1.17434 0.81399 0.75080 0.53719 0.92389 0.90330 0.81146 0.09357 0.19867 0.20973 1.17435 0.81400 0.75093 0.54519 0.92843 0.89803 0.81095 0.13058 0.12636 0.22498 1.17415 0.81429 0.72557 0.71716 0.88460 0.93818 0.93455 0.14770 0.23980 0.23377 0.51669 0.21423 0.51635 0.23469 0.51899 0.23059 0.51889 0.24034 0.51685 0.23488 0.52069 0.22762 0.51640 0.21316 0.52036 0.23695 0.52001 0.23668 0.51329 0.25791 0.51358 0.25866 0.51107 0.24803 -2.4722 -3.0299 0.5504 3.9490 -65.0834 -72.7078 -70.1783 -6.6385 -0.9959 5.9127 4.2398 -3.3846 -0.8552 -6.6385 -0.9959 5.9127 -21.6092 -1.6413 -6.2859 -15.0887 -15.3743 1.8178 4.0918 2.9824 1.2388 3.1330 -2405.0338 -539.0819 -215.0848 -32.4939 -17.3485 -20.3078 15.6164 -11.1988 -6.1229 -514.7490 -454.8172 -119.2490 31.7008 -0.3877 10.1694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,10,11,7,8,3,4,9,6,2,5,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1/rA:24O1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;;s7s9;s8s9;s9;s2;s3;s3;s4;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398434 0.000000 2.945071 1.554300 0.000000 2.925976 1.552732 1.515386 0.000000 1.274135 1.497374 2.604323 2.601758 0.000000 2.410149 2.600460 3.915405 3.925683 1.502944 0.000000 3.716388 3.050664 4.443829 4.496289 2.580023 1.420654 0.000000 2.813755 3.877126 5.062111 5.042324 2.505949 1.422603 2.440883 0.000000 5.096868 5.320796 6.675582 6.695131 4.370014 2.868505 2.464755 2.461364 0.000000 4.868585 4.460858 5.840760 5.889090 3.862735 2.459457 1.410738 2.813354 1.418568 0.000000 4.218867 5.058017 6.320031 6.311076 3.811344 2.459952 2.817530 1.405554 1.422042 2.435126 0.000000 6.580035 6.808759 8.168362 8.184697 5.886805 4.385507 3.857327 3.852228 1.517192 2.556678 2.557215 0.000000 3.355394 1.091253 2.261297 2.257833 2.229290 2.786241 2.687452 4.194243 5.129088 4.043148 5.164172 6.539536 0.000000 2.633688 2.248533 1.093334 2.235983 2.724320 4.094672 4.866608 5.017864 6.872254 6.216333 6.332595 8.370599 3.131465 0.000000 3.989470 2.270535 1.093421 2.261658 3.504543 4.641503 4.904513 5.880106 7.240238 6.263817 7.049653 8.687962 2.536731 1.854736 0.000000 3.965608 2.268219 2.260832 1.093428 3.501230 4.656196 4.985125 5.851105 7.270866 6.340297 7.035992 8.714049 2.530711 3.151149 2.585251 0.000000 2.597986 2.246748 2.235817 1.093428 2.720185 4.110935 4.945853 4.984707 6.903724 6.291489 6.317769 8.397042 3.127422 2.510099 3.151587 1.855728 0.000000 4.093632 2.725077 4.049197 4.138799 2.834380 2.192348 1.094615 3.443453 3.443321 2.160819 3.911819 4.716805 2.014547 4.671601 4.308533 4.450933 4.800018 0.000000 2.435027 4.150416 5.131889 5.085919 2.659060 2.162007 3.423399 1.095105 3.460418 3.908225 2.185702 4.741210 4.707920 4.894641 6.060763 5.994491 4.814396 4.338806 0.000000 5.840745 5.102995 6.453072 6.521580 4.748403 3.448371 2.171897 3.910002 2.176657 1.096678 3.431248 2.760187 4.484111 6.935687 6.727176 6.838607 7.041142 2.475807 5.004808 0.000000 4.858495 6.015417 7.214766 7.191746 4.675008 3.449849 3.914333 2.169257 2.179687 3.430693 1.096815 2.759265 6.206013 7.122579 7.995510 7.960170 7.083872 5.008617 2.518900 4.340108 0.000000 6.908708 7.427526 8.703800 8.809826 6.370933 4.905494 4.597556 4.126266 2.179529 3.407600 2.749744 1.104484 7.269565 8.779870 9.262532 9.431961 8.953350 5.525477 4.854891 3.717530 2.567592 0.000000 7.217208 7.141189 8.473553 8.575444 6.394671 4.906552 4.099943 4.623213 2.180689 2.701601 3.449915 1.103685 6.726759 8.749807 8.868161 9.033526 8.912799 4.773706 5.589926 2.474561 3.783991 1.788581 0.000000 7.022363 7.263875 8.704431 8.538113 6.351294 4.878439 4.381878 4.309508 2.173547 3.132088 3.036414 1.107628 6.985590 8.959319 9.269097 9.001219 8.690236 5.216761 5.140753 3.276151 3.108711 1.779348 1.781619 0.000000 2.8111848 0.4505329 0.4019086 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= 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 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 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= 4656 NPrTT= 23724 LenC2= 4339 LenP2D= 15083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.66D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -500.624460203762 -500.710814784156 -0.086354580394 -500.790559279866 -0.079744495710 -500.184089846578 0.606469433288 -500.807612690634 -0.623522844056 -500.869632636411 -0.062019945776 -500.870784891237 -0.001152254827 -500.870965643233 -0.000180751996 -500.870989390914 -0.000023747681 -500.870915585759 0.000073805155 -500.870915332717 0.000000253042 -500.870915856261 -0.000000523545 -500.870915872307 -0.000000016045 -500.870915905561 -0.000000033255 -500.870915906344 -0.000000000783 -500.870915906362 -0.000000000018 -500.870915906366 -0.000000000004 -500.870915906 17 4.992239929405e+02 -2.464881805803e+03 8.150870495107e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.72618897e-01 -1.19205308e+00 2.16527581e-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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007809304 0.052221623 0.000860305 -0.015391269 0.006564882 -0.018774526 0.028682143 0.006110302 0.011118536 -0.004570372 -0.030637004 0.014839314 0.014800756 -0.028163817 -0.007609011 0.001148729 0.003253705 0.000101618 -0.004962091 -0.015044435 -0.005370256 -0.007491650 0.012845502 0.006608321 -0.016242062 -0.002510914 -0.000057387 0.006691711 -0.006514132 -0.006167241 0.005107029 0.009657549 0.004785638 -0.008137896 0.000176022 -0.002857751 -0.000185813 -0.002524536 -0.007732684 0.001115711 0.006965795 0.002472310 0.007198998 -0.000655586 -0.001646895 -0.000071924 -0.008314533 0.000683763 -0.007279314 0.001168227 0.003180029 0.006647111 -0.001948529 -0.000829571 0.006002708 0.004089455 -0.000060392 -0.004108620 -0.004479232 -0.002364591 -0.005235029 0.002936568 0.002492145 -0.004050881 0.004024325 0.002762975 -0.002709083 -0.005186907 -0.002432384 -0.004768197 -0.004034330 0.005997740 0.052221623 0.010850022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -500.894981486667 -500.895071992066 -0.000090505399 -500.895072231687 -0.000000239622 -500.895158627586 -0.000086395899 -500.895156729389 0.000001898197 -500.895158893119 -0.000002163730 -500.895158908476 -0.000000015357 -500.895158943874 -0.000000035398 -500.895158944474 -0.000000000601 -500.895158944512 -0.000000000037 -500.895158944500 0.000000000011 -500.895158945 11 4.982980532815e+02 -2.425411587356e+03 7.959783077033e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.740973 -9.982341 -9.928644 -9.918637 -9.918309 -9.916887 -9.912515 -9.910298 -9.909482 -9.908475 -9.907797 -9.900519 -0.936624 -0.787804 -0.785053 -0.714683 -0.682266 -0.643719 -0.593299 -0.555045 -0.540576 -0.534080 -0.487808 -0.471110 -0.431441 -0.425205 -0.411864 -0.389862 -0.381789 -0.378993 -0.370884 -0.359128 -0.349551 -0.333084 -0.324687 -0.316477 -0.308245 -0.298938 -0.271064 -0.253741 -0.234180 -0.224079 -0.198325 -0.088670 -0.045146 -0.005208 0.075781 0.085829 0.091412 0.092984 0.100185 0.101819 0.125921 0.130311 0.133453 0.147950 0.152851 0.161497 0.168353 0.173561 0.196429 0.203473 0.215105 0.222910 0.231414 0.237936 0.241410 0.251972 0.261354 0.265375 0.278151 0.282987 0.296591 0.298373 0.308943 0.322517 0.333316 0.341231 0.343913 0.349287 0.368752 0.372357 0.380628 0.384916 0.392050 0.399109 0.404179 0.415900 0.423083 0.426872 0.435369 0.458114 0.470027 0.489630 0.501086 0.511032 0.537324 0.560057 0.568369 0.622070 0.625953 0.659537 0.687417 0.706764 0.751201 0.772575 0.782342 0.847752 0.879947 0.902522 0.911615 0.921909 0.950873 0.964632 0.980993 0.994528 1.035753 1.047472 1.069955 1.082919 1.112475 1.124256 1.143754 1.162764 1.203401 1.233363 1.242453 1.270234 1.312936 1.400014 1.462401 1.684934 22.291503 22.485203 22.530674 22.567406 22.576621 22.608007 22.632254 22.641817 22.680114 22.711091 22.779365 41.560941 29.117298 15.956228 15.956583 15.953394 15.954714 15.955549 15.954640 15.954559 15.954320 15.957571 15.957306 15.955969 2.578651 1.527944 1.488229 1.563237 1.606875 1.513694 1.588547 1.484866 1.333521 1.490194 1.324554 1.058704 1.163290 1.345675 1.288867 1.463342 0.934678 1.187411 1.541763 1.232773 1.226056 1.676666 1.037892 1.538712 1.206793 1.454547 1.317929 1.499549 1.141620 1.379622 2.324696 1.741328 1.362041 1.715631 1.157922 1.530166 1.120587 1.093702 1.137933 1.077090 1.591308 1.294104 1.129592 1.250838 1.270539 1.084051 1.244049 1.070697 0.921224 1.050926 1.428382 1.033556 1.769278 1.497214 1.506291 1.273074 1.184019 1.196055 1.699956 0.763081 1.540834 1.291445 1.515988 1.495180 1.554549 1.614883 1.413255 1.547964 1.885951 1.725242 2.180164 1.960282 2.106003 1.714682 1.849197 2.335093 2.354756 1.866464 1.980285 2.217700 2.577081 2.029255 2.070747 1.596511 2.590416 1.506358 2.418854 3.079613 2.686293 2.148815 2.228508 2.135516 2.468420 2.232740 2.560214 2.365582 3.068984 2.908065 3.001785 2.879094 2.831805 2.960329 2.902718 2.955284 3.064993 2.888018 2.635923 2.668871 2.686061 2.684598 2.935595 2.482078 2.634202 2.739889 2.806134 2.566972 2.712027 2.784364 2.917926 5.167783 57.415285 57.420058 57.414092 57.408019 57.407585 57.378730 57.393298 57.385217 57.384843 57.398377 57.381363 105.844311 4.982980532815D+02 PT2573.600S 2017-06-13T07:57:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C C C C C C C C C C C H H H H H H H H H H H H -0.177382 -0.229535 -0.534751 -0.514357 0.013203 0.368851 -0.336632 -0.389613 0.467649 -0.416952 -0.403797 -0.809760 0.269074 0.248958 0.250414 0.240762 0.248276 0.251689 0.270436 0.242691 0.243314 0.228796 0.227765 0.240900 0.00000 -9.91689 -9.91252 -9.91030 -9.90948 -9.90848 -9.90780 -9.90052 -0.93662 -0.78780 -0.78505 -0.71468 -0.68227 -0.64372 -0.59330 -0.55504 -0.54058 -0.53408 -0.48781 -0.47111 -0.43144 -0.42520 -0.41186 -0.38986 -0.38179 -0.37899 -0.37088 -0.35913 -0.34955 -0.33308 -0.32469 -0.31648 -0.30825 -0.29894 -0.27106 -0.25374 -0.23418 -0.22408 -0.19833 -0.08867 -0.04515 -0.00521 0.07578 0.08583 0.09141 0.09298 0.10018 0.10182 0.12592 0.13031 0.13345 0.14795 0.15285 0.16150 0.16835 0.17356 0.19643 0.20347 0.21510 0.22291 0.23141 0.23794 0.24141 0.25197 0.26135 0.26537 0.27815 0.28299 0.29659 0.29837 0.30894 0.32252 0.33332 0.34123 0.34391 0.34929 0.36875 0.37236 0.38063 0.38492 0.39205 0.39911 0.40418 0.41590 0.42308 0.42687 0.43537 0.45811 0.47003 0.48963 0.50109 0.51103 0.53732 0.56006 0.56837 0.62207 0.62595 0.65954 0.68742 0.70676 0.75120 0.77257 0.78234 0.84775 0.87995 0.90252 0.91162 0.92191 0.95087 0.96463 0.98099 0.99453 1.03575 1.04747 1.06995 1.08292 1.11248 1.12426 1.14375 1.16276 1.20340 1.23336 1.24245 1.27023 1.31294 1.40001 1.46240 1.68493 22.29150 22.48520 22.53067 22.56741 22.57662 22.60801 22.63225 22.64182 22.68011 22.71109 22.77936 41.56094 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 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 -18.74097 -9.98234 -9.92864 -9.91864 -9.91831 -9.91689 -9.91252 -9.91030 -9.90948 -9.90848 -9.90780 -9.90052 -0.93662 -0.78780 -0.78505 -0.71468 -0.68227 -0.64372 -0.59330 -0.55504 -0.54058 -0.53408 -0.48781 -0.47111 -0.43144 -0.42520 -0.41186 -0.38986 -0.38179 -0.37899 -0.37088 -0.35913 -0.34955 -0.33308 -0.32469 -0.31648 -0.30825 -0.29894 -0.27106 -0.25374 -0.23418 -0.22408 -0.19833 -0.08867 -0.04515 -0.00521 0.07578 0.08583 0.09141 0.09298 0.10018 0.10182 0.12592 0.13031 0.13345 0.14795 0.15285 0.16150 0.16835 0.17356 0.19643 0.20347 0.21510 0.22291 0.23141 0.23794 0.24141 0.25197 0.26135 0.26537 0.27815 0.28299 0.29659 0.29837 0.30894 0.32252 0.33332 0.34123 0.34391 0.34929 0.36875 0.37236 0.38063 0.38492 0.39205 0.39911 0.40418 0.41590 0.42308 0.42687 0.43537 0.45811 0.47003 0.48963 0.50109 0.51103 0.53732 0.56006 0.56837 0.62207 0.62595 0.65954 0.68742 0.70676 0.75120 0.77257 0.78234 0.84775 0.87995 0.90252 0.91162 0.92191 0.95087 0.96463 0.98099 0.99453 1.03575 1.04747 1.06995 1.08292 1.11248 1.12426 1.14375 1.16276 1.20340 1.23336 1.24245 1.27023 1.31294 1.40001 1.46240 1.68493 22.29150 22.48520 22.53067 22.56741 22.57662 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13253 0.85917 0.97347 0.86688 1.29472 1.07682 0.99649 0.42661 0.28278 0.33836 1.17421 0.81413 0.73117 0.58609 0.83240 0.92081 0.90975 0.01692 0.18336 0.16506 1.17427 0.81435 0.73799 0.59662 0.83224 0.94797 0.88489 0.12987 0.22260 0.13744 1.17427 0.81435 0.73740 0.59936 0.84306 0.94419 0.87893 0.13939 0.22211 0.12408 1.17463 0.81378 0.79254 0.35293 0.92111 0.83099 0.71139 0.02354 0.07852 0.15397 1.17437 0.81387 0.75394 0.45921 0.89833 0.88323 0.82162 -0.09743 -0.12068 0.09554 1.17440 0.81397 0.75380 0.55515 0.92825 0.88093 0.79638 0.08675 0.15365 0.19696 1.17441 0.81399 0.75535 0.55970 0.92450 0.88870 0.78940 0.06050 0.17627 0.20917 1.17446 0.81403 0.76234 0.39170 0.90357 0.86951 0.78430 -0.11356 -0.11058 0.08162 1.17439 0.81402 0.75026 0.55389 0.91522 0.88234 0.81578 0.09680 0.17455 0.23400 1.17439 0.81404 0.75053 0.56169 0.92588 0.88322 0.80503 0.10092 0.15621 0.20308 1.17419 0.81432 0.72357 0.73151 0.87196 0.93404 0.92723 0.14700 0.24527 0.23654 0.51983 0.24476 0.50915 0.22444 0.51365 0.24389 0.51365 0.24417 0.50875 0.22413 0.51830 0.26202 0.50958 0.21221 0.51603 0.25180 0.51554 0.25070 0.50888 0.26141 0.51027 0.26263 0.50576 0.25443 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 C C C C C C C C C C C H H H H H H H H H H H H -0.247840 -0.333907 -0.478251 -0.477132 0.146597 0.318011 -0.340255 -0.351991 0.442617 -0.411257 -0.374999 -0.805643 0.235419 0.266417 0.242466 0.242179 0.267127 0.219676 0.278207 0.232176 0.233760 0.229710 0.227104 0.239806 0.00000 -8.18963901e-01 -9.81108035e-01 -5.76102367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0816 -2.4937 -1.4643 3.5631 -60.8517 -68.9905 -73.2107 -6.4250 -2.7799 1.5059 6.8326 -1.3062 -5.5264 -6.4250 -2.7799 1.5059 -22.5208 23.7093 -42.1663 0.0501 -2.2311 -22.1223 4.8216 6.6041 -18.6370 -10.7399 -2925.1181 -416.4572 -275.5980 72.4968 -131.2860 80.3007 -51.9083 -109.5518 -62.6031 -551.1185 -545.5391 -112.9385 -17.3167 -44.7388 30.2752 0 -500.8951589 4.709E-9 2.911E-5 5.0798518,-0.9711252,-4.1087266,-4.776858,-2.0667748,1.1196073 C01 [X(C11H12O1)] -0.8189639 -0.981108 -0.5761024 @ 0.000015537 0.000030199 0.000011533 0.000074074 -0.000089514 -0.000050617 -0.000023068 0.000095716 -0.000001597 -0.000009191 0.000043848 0.000039074 -0.000016307 -0.000058375 0.000070955 0.000020571 0.000015772 -0.000082517 -0.000003605 0.000013834 0.000031341 -0.000032636 0.000006959 0.000010303 -0.000007177 -0.000020082 -0.000019150 -0.000006130 0.000019565 -0.000017392 0.000018713 -0.000002400 0.000032668 0.000001109 -0.000007384 0.000003128 -0.000024213 0.000030045 -0.000036159 -0.000000356 -0.000006635 -0.000003861 -0.000017734 -0.000056197 0.000030315 -0.000000964 0.000000985 -0.000016581 0.000007320 -0.000018282 -0.000007251 -0.000011778 -0.000006205 -0.000000679 0.000004995 -0.000009994 0.000011312 0.000004158 0.000002272 -0.000001648 0.000005158 -0.000000391 0.000000518 -0.000000249 0.000003029 -0.000009751 0.000000391 -0.000001698 0.000005805 0.000001383 0.000014934 0.000000250 148.1171 AuxInfo=1/0/N:12,10,11,7,8,3,4,9,6,2,5,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1/rA:24O1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;;s7s9;s8s9;s9;s2;s3;s3;s4;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000081561 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,10,11,7,8,3,4,9,6,2,5,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1/rA:24O1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;;s7s9;s8s9;s9;s2;s3;s3;s4;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11510.inp" -scrdir="/scratch/" chk=000081561-Freq.chk nprocshared=8 mem=31GB #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 000081561 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000156 0.000045 0.151004 0.035203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.153929e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.2400483124 144 336 144 43 43 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 0 148.1171 AuxInfo=1/0/N:12,10,11,7,8,3,4,9,6,2,5,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1/rA:24O1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;;s7s9;s8s9;s9;s2;s3;s3;s4;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398434 0.000000 2.945071 1.554300 0.000000 2.925977 1.552732 1.515386 0.000000 1.274135 1.497374 2.604322 2.601758 0.000000 2.410148 2.600460 3.915405 3.925683 1.502944 0.000000 3.716387 3.050664 4.443828 4.496289 2.580022 1.420653 0.000000 2.813755 3.877126 5.062111 5.042325 2.505950 1.422604 2.440883 0.000000 5.096868 5.320796 6.675582 6.695131 4.370014 2.868505 2.464755 2.461363 0.000000 4.868585 4.460859 5.840760 5.889090 3.862735 2.459458 1.410738 2.813354 1.418568 0.000000 4.218867 5.058017 6.320032 6.311076 3.811344 2.459953 2.817530 1.405554 1.422042 2.435126 0.000000 6.580035 6.808760 8.168362 8.184698 5.886805 4.385508 3.857328 3.852228 1.517192 2.556679 2.557215 0.000000 3.355394 1.091253 2.261298 2.257833 2.229290 2.786241 2.687452 4.194243 5.129088 4.043148 5.164172 6.539536 0.000000 2.633688 2.248533 1.093334 2.235984 2.724321 4.094672 4.866608 5.017864 6.872254 6.216334 6.332596 8.370600 3.131465 0.000000 3.989470 2.270536 1.093422 2.261659 3.504543 4.641503 4.904512 5.880106 7.240238 6.263818 7.049654 8.687963 2.536731 1.854736 0.000000 3.965608 2.268219 2.260833 1.093428 3.501230 4.656196 4.985125 5.851105 7.270867 6.340297 7.035993 8.714049 2.530711 3.151149 2.585252 0.000000 2.597986 2.246748 2.235817 1.093428 2.720185 4.110935 4.945852 4.984707 6.903724 6.291489 6.317769 8.397042 3.127422 2.510099 3.151588 1.855728 0.000000 4.093631 2.725077 4.049197 4.138798 2.834379 2.192347 1.094615 3.443453 3.443321 2.160820 3.911819 4.716806 2.014547 4.671601 4.308533 4.450933 4.800018 0.000000 2.435027 4.150416 5.131889 5.085920 2.659061 2.162007 3.423399 1.095105 3.460418 3.908226 2.185702 4.741211 4.707920 4.894641 6.060763 5.994492 4.814396 4.338806 0.000000 5.840745 5.102995 6.453073 6.521580 4.748404 3.448371 2.171898 3.910002 2.176657 1.096678 3.431249 2.760188 4.484111 6.935688 6.727177 6.838607 7.041143 2.475807 5.004809 0.000000 4.858495 6.015418 7.214767 7.191746 4.675008 3.449850 3.914333 2.169258 2.179687 3.430693 1.096815 2.759265 6.206014 7.122579 7.995510 7.960170 7.083872 5.008618 2.518901 4.340109 0.000000 6.908707 7.427526 8.703800 8.809826 6.370933 4.905494 4.597557 4.126266 2.179529 3.407600 2.749743 1.104484 7.269565 8.779870 9.262532 9.431961 8.953349 5.525477 4.854890 3.717530 2.567591 0.000000 7.217208 7.141189 8.473553 8.575445 6.394671 4.906553 4.099944 4.623213 2.180689 2.701601 3.449915 1.103685 6.726760 8.749808 8.868161 9.033527 8.912800 4.773707 5.589926 2.474561 3.783991 1.788581 0.000000 7.022362 7.263875 8.704431 8.538113 6.351293 4.878439 4.381878 4.309508 2.173547 3.132088 3.036414 1.107627 6.985590 8.959319 9.269097 9.001219 8.690235 5.216761 5.140753 3.276151 3.108711 1.779348 1.781619 0.000000 C11H12O 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 0 148.1171 AuxInfo=1/0/N:12,10,11,7,8,3,4,9,6,2,5,1/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1/rA:24O1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;;s7s9;s8s9;s9;s2;s3;s3;s4;s4;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.8111849 0.4505328 0.4019085 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= 4656 NPrTT= 23724 LenC2= 4339 LenP2D= 15083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.66D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -500.668825844056 -500.663274277512 0.005551566544 -500.807044538692 -0.143770261180 -500.814433062554 -0.007388523862 -500.889879085787 -0.075446023233 -500.894337348304 -0.004458262517 -500.894955639793 -0.000618291490 -500.895044687291 -0.000089047498 -500.895047948220 -0.000003260929 -500.895124101284 -0.000076153064 -500.895124105846 -0.000000004562 -500.895124279315 -0.000000173470 -500.895124323181 -0.000000043865 -500.895124340099 -0.000000016918 -500.895124341014 -0.000000000916 -500.895124341062 -0.000000000048 -500.895124341059 0.000000000003 -500.895124341 17 4.982983463048e+02 -2.425412103419e+03 7.959785844609e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 4160749568 MDV= 4106164487 LenX= 4106164487 LenY= 4106143310 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= 10440 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= 4160749180 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033408. 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= 10440 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= 5.79D-15 1.33D-09 XBig12= 3.79D+02 1.47D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.79D-15 1.33D-09 XBig12= 9.68D+01 2.54D+00. 72 vectors produced by pass 2 Test12= 5.79D-15 1.33D-09 XBig12= 3.65D-01 9.42D-02. 72 vectors produced by pass 3 Test12= 5.79D-15 1.33D-09 XBig12= 7.71D-05 9.80D-04. 44 vectors produced by pass 4 Test12= 5.79D-15 1.33D-09 XBig12= 1.13D-08 8.80D-06. 3 vectors produced by pass 5 Test12= 5.79D-15 1.33D-09 XBig12= 8.28D-13 7.98D-08. 2 vectors produced by pass 6 Test12= 5.79D-15 1.33D-09 XBig12= 4.61D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 337 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.754 1.027 114.818 -0.907 0.361 68.090 314.435 18.334 250.912 -2.810 0.069 106.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT585.100S 2017-06-13T07:58:48.000+02:00 -18.74097 -9.98233 -9.92863 -9.91863 -9.91830 -9.91688 -9.91250 -9.91029 -9.90947 -9.90848 -9.90780 -9.90051 -0.93662 -0.78779 -0.78505 -0.71468 -0.68226 -0.64371 -0.59330 -0.55504 -0.54058 -0.53408 -0.48780 -0.47111 -0.43144 -0.42520 -0.41186 -0.38986 -0.38178 -0.37899 -0.37088 -0.35912 -0.34955 -0.33308 -0.32469 -0.31647 -0.30824 -0.29893 -0.27107 -0.25374 -0.23418 -0.22408 -0.19832 -0.08866 -0.04514 -0.00521 0.07578 0.08583 0.09141 0.09297 0.10020 0.10182 0.12592 0.13031 0.13347 0.14796 0.15286 0.16151 0.16836 0.17357 0.19643 0.20350 0.21513 0.22290 0.23142 0.23794 0.24143 0.25197 0.26136 0.26542 0.27815 0.28299 0.29662 0.29838 0.30896 0.32252 0.33335 0.34125 0.34394 0.34930 0.36875 0.37235 0.38066 0.38493 0.39210 0.39914 0.40425 0.41592 0.42310 0.42688 0.43538 0.45817 0.47005 0.48966 0.50110 0.51104 0.53734 0.56006 0.56838 0.62208 0.62597 0.65956 0.68744 0.70679 0.75123 0.77259 0.78235 0.84777 0.87995 0.90252 0.91162 0.92188 0.95088 0.96464 0.98100 0.99455 1.03574 1.04748 1.06996 1.08293 1.11247 1.12426 1.14378 1.16278 1.20340 1.23336 1.24245 1.27023 1.31298 1.40002 1.46243 1.68494 22.29151 22.48521 22.53068 22.56741 22.57663 22.60800 22.63226 22.64182 22.68012 22.71110 22.77937 41.56095 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 C C C C C C C C C C C H H H H H H H H H H H H -0.247858 -0.333780 -0.478336 -0.477118 0.146597 0.318080 -0.340258 -0.352100 0.442691 -0.411203 -0.375168 -0.805624 0.235424 0.266412 0.242496 0.242155 0.267128 0.219670 0.278247 0.232159 0.233807 0.229701 0.227092 0.239785 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.247858 -0.098356 0.030572 0.032166 0.146597 0.318080 -0.120588 -0.073853 0.442691 -0.179044 -0.141361 -0.109046 0.00000 -7.89223685e-01 -1.15531428e+00 8.48674597e-02 1.89753808e+02 1.02738478e+00 1.14818268e+02 -9.06747190e-01 3.61349722e-01 6.80898559e+01 -11.5491 -8.0291 -1.8651 -0.0004 -0.0004 -0.0001 15.3085 36.6486 41.4794 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 14.3931 36.6223 41.3748 106.4307 139.3993 238.3269 268.4549 286.6268 295.9877 345.9813 402.8000 451.6047 480.4576 586.0973 634.4160 689.0692 712.5801 738.6981 787.2932 789.7663 803.6361 832.6340 856.6489 864.8014 885.8864 961.9441 983.1259 998.3012 1000.7798 1015.2454 1046.7422 1049.9773 1081.0642 1083.2517 1088.1444 1125.5664 1178.6899 1186.8696 1209.4615 1223.0932 1236.6324 1307.5205 1367.7044 1387.4373 1397.0109 1412.5048 1421.1950 1442.8367 1468.5127 1472.9287 1503.2368 1546.4919 1586.2910 1620.4468 2976.2196 3057.7238 3088.3370 3099.7557 3106.4318 3123.8841 3126.0691 3153.2361 3159.1975 3170.2064 3207.0229 3225.7176 2.8612 1.0874 3.1376 4.3332 3.8477 3.2764 4.0347 4.7890 3.4940 3.4244 2.7992 5.0821 2.7697 5.0929 6.9295 3.8071 2.4980 2.6836 2.5829 1.6431 2.0875 1.3795 1.2842 5.0622 1.7963 1.3809 1.7695 2.5848 1.3724 2.4545 1.5877 1.2266 1.2591 1.3871 1.1920 1.3295 1.3723 1.3769 1.7401 4.3541 1.9935 1.3267 3.5578 2.5080 1.2296 3.0867 1.0881 1.3817 1.1013 1.0627 2.6244 6.5933 6.6898 6.3826 1.0389 1.0946 1.0999 1.0499 1.0611 1.0886 1.0891 1.0947 1.0953 1.0904 1.1181 1.1158 0.0003 0.0009 0.0032 0.0289 0.0441 0.1096 0.1713 0.2318 0.1804 0.2415 0.2676 0.6107 0.3767 1.0307 1.6432 1.0650 0.7473 0.8628 0.9433 0.6038 0.7943 0.5635 0.5553 2.2306 0.8306 0.7528 1.0076 1.5177 0.8099 1.4906 1.0249 0.7967 0.8670 0.9590 0.8316 0.9924 1.1233 1.1428 1.4997 3.8377 1.7962 1.3364 3.9211 2.8444 1.4139 3.6284 1.2949 1.6947 1.3993 1.3584 3.4942 9.2906 9.9182 9.8745 5.4217 6.0298 6.1808 5.9437 6.0332 6.2588 6.2707 6.4132 6.4407 6.4568 6.7756 6.8407 1.1910 0.7276 1.2610 0.2505 1.8376 2.1950 6.6625 0.6509 1.0531 5.0900 0.1123 3.4215 13.8809 5.3213 1.2407 10.7157 3.5606 16.6644 0.2860 1.5646 2.5719 35.9537 12.7506 13.3848 0.2146 0.3763 35.1020 89.1931 4.0900 13.4809 19.1724 20.6670 11.5184 2.5889 0.4947 18.0195 0.4054 41.8037 11.3921 53.3156 134.7351 5.4864 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