Gaussian 09 GINC-KIMIK2020 CBGUSER 000013254 EM64L-G09RevD.01 21-Apr-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 176.12719999999996 0 1 AuxInfo=1/0/N:14,12,13,7,8,9,10,5,6,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s3;s3;s4;s4;s5;s6;s2s9s10;s7;s8;s12s13;s5;s6;s7;s8;s9;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1453.inp" -scrdir="/scratch/" chk=000013254.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013254 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 3 4 11 24 5 6 7 8 9 15 10 16 12 17 13 18 11 19 11 20 14 21 14 22 23 1.3613 1.3846 1.3608 0.9727 1.3948 1.3948 1.3832 1.3833 1.3949 1.0866 1.3948 1.0868 1.3948 1.0861 1.3948 1.0858 1.3948 1.0865 1.395 1.0868 1.3947 1.0861 1.395 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 11 1 1 5 1 1 7 3 3 9 3 3 10 4 4 12 4 4 13 5 5 11 6 6 11 2 2 9 7 7 14 8 8 14 12 12 13 1 2 3 3 3 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 13 13 13 14 14 14 4 24 5 6 6 7 8 8 9 15 15 10 16 16 12 17 17 13 18 18 11 19 19 11 20 20 9 10 10 14 21 21 14 22 22 13 23 23 117.6947 108.9044 120.0029 119.9982 119.9989 119.1599 119.1576 121.6825 120.0052 120.3256 119.6692 120.0055 121.6106 118.3678 119.1637 122.2567 118.5626 119.1568 120.9215 119.9217 119.9946 119.6573 120.3482 119.9953 119.3018 120.7022 119.9956 120.0038 120.0005 119.9981 120.0135 119.9875 119.9984 120.0042 119.9975 120.0006 120.0016 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 4 4 3 3 24 24 1 1 6 6 1 1 5 5 1 1 8 8 1 1 7 7 3 3 15 15 3 3 16 16 4 4 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 3 3 4 4 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 5 6 7 8 9 10 9 15 9 15 10 16 10 16 12 17 12 17 13 18 13 18 11 19 11 19 11 20 11 20 14 21 14 21 14 22 14 22 2 10 2 10 2 9 2 9 13 23 13 23 12 23 12 23 135.0022 -45.0153 -44.9988 135.0468 -179.982 0.0173 179.991 -0.0421 0.0085 179.9754 -179.9819 -1.4614 0.0007 178.5212 -179.9527 -1.4732 0.0004 178.4799 179.956 -0.0535 0.0029 179.9934 -0.012 179.984 -179.9792 0.0168 -0.0064 179.6841 -178.5744 1.1161 -0.0026 179.6583 -178.5385 1.1223 -0.004 -179.9914 -179.9946 0.0179 -179.9944 0.0064 0.0097 -179.9896 -179.9964 0.0028 0.3175 -179.6833 0.0014 179.918 -179.6595 0.2571 0.0019 -179.9147 179.9893 0.0727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 127 144 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= 5460 NPrTT= 28290 LenC2= 5025 LenP2D= 17434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.28D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.01514 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02159 0.02162 0.02173 0.02179 0.02182 0.02202 0.02206 0.02236 0.02249 0.02266 0.02358 0.02625 0.14111 0.15481 0.15966 0.16000 0.16000 0.16002 0.16010 0.16014 0.16102 0.16803 0.21668 0.21734 0.22021 0.22338 0.22895 0.23391 0.23615 0.24393 0.25400 0.26035 0.35188 0.35202 0.35219 0.35238 0.35257 0.35262 0.35276 0.35296 0.35663 0.42311 0.42396 0.42511 0.43039 0.45575 0.46132 0.46496 0.46597 0.46902 0.47046 0.48366 0.49237 0.51046 0.52519 0.53002 0.55354 RFO step: Lambda=-1.04162155D-07. 1 2 0.00132460 0.00000072 0.00000047 0.00000024 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.68520 2.67798 2.66017 1.86906 2.66962 2.66987 2.67442 2.67111 2.66193 2.06698 2.66763 2.06799 2.67070 2.06797 2.66676 2.06766 2.67267 2.06661 2.67650 2.07434 2.67239 2.07089 2.67500 2.07047 2.06933 2.10791 1.93550 2.03650 2.13763 2.10502 2.15398 2.01622 2.11114 2.09285 2.07758 2.11273 2.08588 2.09960 2.09767 2.07640 2.10305 2.10365 2.08305 2.07554 2.12459 2.08947 2.11634 2.07737 2.09310 2.08715 2.10289 2.03729 2.14594 2.09995 2.10794 2.08000 2.09522 2.10308 2.08429 2.09582 2.08473 2.09905 2.09940 2.42702 -0.81055 -0.47327 2.73307 3.12813 -0.01095 3.05451 -0.08079 0.00698 -3.12832 -3.05615 0.07642 -0.01421 3.11836 -3.08100 0.04665 -0.00755 3.12010 3.08378 -0.05465 0.00521 -3.13322 0.00467 -3.14040 3.13984 -0.00522 0.00978 3.14054 -3.12280 0.00796 0.00277 3.13610 -3.12487 0.00846 0.00197 3.14127 3.14031 -0.00357 3.13500 -0.00903 -0.00319 3.13596 3.14076 0.00177 0.01010 -3.12889 0.00424 3.14114 -3.12902 0.00787 -0.00664 3.13965 3.13726 0.00036 0.00018 0.00010 0.00004 -0.00001 -0.00002 -0.00005 -0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00005 -0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00044 0.00031 0.00018 0.00000 -0.00010 -0.00006 0.00000 -0.00013 0.00005 -0.00003 -0.00003 -0.00002 -0.00010 -0.00002 0.00005 -0.00003 -0.00006 -0.00002 -0.00004 -0.00003 0.00003 -0.00001 -0.00010 -0.00002 -0.00001 -0.00044 -0.00011 -0.00001 -0.00018 0.00019 -0.00010 -0.00003 0.00013 -0.00012 0.00007 0.00006 -0.00007 -0.00013 0.00020 -0.00006 -0.00013 0.00020 -0.00007 0.00004 0.00004 -0.00006 0.00013 -0.00007 -0.00009 0.00012 -0.00003 -0.00001 -0.00015 0.00016 -0.00002 0.00011 -0.00009 -0.00002 0.00001 0.00002 0.00006 -0.00009 0.00003 -0.00063 -0.00063 0.00001 -0.00002 0.00025 0.00025 -0.00001 -0.00005 0.00001 -0.00003 -0.00002 0.00011 -0.00002 0.00010 0.00000 0.00011 0.00002 0.00014 -0.00002 -0.00008 -0.00004 -0.00010 -0.00002 -0.00003 0.00002 0.00001 0.00005 0.00001 -0.00007 -0.00011 0.00003 0.00001 -0.00009 -0.00011 0.00002 -0.00004 0.00008 0.00002 0.00005 0.00005 0.00006 0.00006 -0.00006 -0.00006 -0.00003 -0.00003 -0.00005 -0.00008 -0.00003 -0.00006 0.00002 0.00006 0.00008 0.00012 0.00014 0.00006 -0.00003 -0.00001 0.00000 -0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00005 -0.00001 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00011 -0.00007 0.00001 0.00012 -0.00013 0.00004 0.00006 -0.00010 -0.00002 -0.00002 0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00077 -0.00075 -0.00045 -0.00054 0.00017 0.00038 0.00011 0.00002 0.00010 0.00001 0.00011 -0.00015 0.00012 -0.00014 0.00001 -0.00021 0.00011 -0.00012 0.00016 0.00010 0.00007 0.00001 -0.00017 -0.00002 -0.00008 0.00008 -0.00026 -0.00017 -0.00001 0.00009 -0.00012 -0.00006 0.00010 0.00016 -0.00025 0.00004 -0.00018 0.00010 0.00024 0.00003 0.00008 -0.00012 -0.00003 0.00019 -0.00012 0.00010 -0.00005 0.00009 -0.00011 0.00003 0.00023 0.00010 -0.00005 -0.00019 0.00057 0.00037 0.00015 -0.00002 -0.00010 -0.00010 -0.00004 -0.00014 0.00006 -0.00004 0.00002 -0.00003 -0.00006 -0.00003 0.00007 -0.00003 -0.00008 -0.00002 -0.00001 -0.00003 0.00005 -0.00002 -0.00009 -0.00002 -0.00001 -0.00049 -0.00010 0.00000 -0.00023 0.00023 -0.00008 -0.00002 0.00011 -0.00011 0.00006 0.00006 -0.00012 -0.00002 0.00014 -0.00006 -0.00001 0.00006 -0.00003 0.00009 -0.00006 -0.00008 0.00011 -0.00002 -0.00007 0.00008 0.00000 0.00001 -0.00017 0.00016 -0.00002 0.00014 -0.00011 -0.00005 0.00003 0.00003 0.00006 -0.00011 0.00005 -0.00140 -0.00138 -0.00044 -0.00056 0.00042 0.00063 0.00010 -0.00003 0.00011 -0.00002 0.00009 -0.00004 0.00009 -0.00004 0.00001 -0.00010 0.00013 0.00002 0.00014 0.00002 0.00003 -0.00008 -0.00020 -0.00005 -0.00006 0.00008 -0.00021 -0.00015 -0.00008 -0.00002 -0.00010 -0.00006 0.00001 0.00005 -0.00023 0.00000 -0.00011 0.00012 0.00028 0.00008 0.00014 -0.00006 -0.00009 0.00013 -0.00015 0.00007 -0.00009 0.00001 -0.00013 -0.00003 0.00026 0.00016 0.00003 -0.00007 2.68577 2.67836 2.66032 1.86904 2.66952 2.66977 2.67438 2.67097 2.66199 2.06694 2.66765 2.06796 2.67064 2.06795 2.66683 2.06763 2.67259 2.06659 2.67648 2.07431 2.67244 2.07087 2.67491 2.07045 2.06932 2.10742 1.93541 2.03649 2.13740 2.10525 2.15390 2.01620 2.11125 2.09274 2.07764 2.11279 2.08576 2.09958 2.09781 2.07634 2.10304 2.10371 2.08302 2.07563 2.12453 2.08939 2.11645 2.07734 2.09303 2.08722 2.10288 2.03730 2.14577 2.10011 2.10791 2.08013 2.09511 2.10303 2.08432 2.09584 2.08479 2.09895 2.09944 2.42562 -0.81193 -0.47371 2.73252 3.12855 -0.01032 3.05462 -0.08082 0.00710 -3.12834 -3.05607 0.07637 -0.01412 3.11832 -3.08099 0.04655 -0.00742 3.12012 3.08392 -0.05463 0.00524 -3.13330 0.00447 -3.14045 3.13978 -0.00514 0.00956 3.14039 -3.12289 0.00794 0.00267 3.13605 -3.12486 0.00851 0.00174 3.14128 3.14020 -0.00345 3.13529 -0.00896 -0.00305 3.13589 3.14067 0.00190 0.00995 -3.12882 0.00415 3.14114 -3.12916 0.00784 -0.00638 3.13981 3.13728 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000023 0.004018 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.090871e-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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 3 4 11 24 5 6 7 8 9 15 10 16 12 17 13 18 11 19 11 20 14 21 14 22 23 1.4209 1.4171 1.4077 0.9891 1.4127 1.4128 1.4152 1.4135 1.4086 1.0938 1.4116 1.0943 1.4133 1.0943 1.4112 1.0942 1.4143 1.0936 1.4163 1.0977 1.4142 1.0959 1.4156 1.0956 1.095 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 11 1 1 5 1 1 7 3 3 9 3 3 10 4 4 12 4 4 13 5 5 11 6 6 11 2 2 9 7 7 14 8 8 14 12 12 13 1 2 3 3 3 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 13 13 13 14 14 14 4 24 5 6 6 7 8 8 9 15 15 10 16 16 12 17 17 13 18 18 11 19 19 11 20 20 9 10 10 14 21 21 14 22 22 13 23 23 120.7743 110.8962 116.6826 122.4773 120.6089 123.4142 115.5211 120.9592 119.9117 119.0367 121.0506 119.5119 120.2985 120.1876 118.969 120.4959 120.5302 119.3502 118.9197 121.7298 119.7179 121.2576 119.0243 119.9256 119.5847 120.4867 116.728 122.9533 120.3185 120.7759 119.175 120.0474 120.4975 119.4209 120.0814 119.4462 120.2668 120.2865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 4 4 3 3 24 24 1 1 6 6 1 1 5 5 1 1 8 8 1 1 7 7 3 3 15 15 3 3 16 16 4 4 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 3 3 4 4 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 5 6 7 8 9 10 9 15 9 15 10 16 10 16 12 17 12 17 13 18 13 18 11 19 11 19 11 20 11 20 14 21 14 21 14 22 14 22 2 10 2 10 2 9 2 9 13 23 13 23 12 23 12 139.0578 -46.4411 -27.1163 156.5936 179.2286 -0.6274 175.0107 -4.629 0.4002 -179.2395 -175.1048 4.3784 -0.8142 178.669 -176.5281 2.6728 -0.4325 178.7684 176.6876 -3.1313 0.2986 -179.5203 0.2673 -179.9316 179.8996 -0.2993 0.5603 179.9398 -178.9234 0.4561 0.1586 179.6855 -179.042 0.4849 0.1128 179.9816 179.9264 -0.2048 179.6225 -0.5175 -0.183 179.677 179.9525 0.1015 0.5787 -179.2723 0.243 179.9738 -179.2798 0.4511 -0.3804 179.8888 179.7516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 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159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13212 0.85955 0.93167 0.88594 0.98177 1.19012 1.33231 0.13072 0.36877 0.46778 1.13223 0.85950 0.94653 0.88127 1.13294 1.12422 1.22988 0.36199 0.31699 0.42691 1.17432 0.81401 0.77120 0.28255 0.80587 0.88154 0.89967 -0.03338 0.06293 0.03610 1.17439 0.81395 0.77748 0.27503 0.82357 0.84376 0.90371 -0.02702 0.05700 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-78.8047 -76.4787 -77.3965 -2.1330 -0.8040 2.7895 -1.2448 1.0813 0.1634 -2.1330 -0.8040 2.7895 56.3860 6.8272 -0.5507 -17.4241 23.6497 29.2954 -4.2329 0.0709 0.7619 -30.2485 -3617.5429 -497.4346 -338.1270 -17.0416 -18.2058 -36.8179 7.4637 -0.2585 -3.3475 -579.1884 -621.2899 -117.9549 43.4607 -28.2677 -8.3956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,12,13,7,8,9,10,5,6,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s3;s3;s4;s4;s5;s6;s2s9s10;s7;s8;s12s13;s5;s6;s7;s8;s9;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.635867 0.000000 1.420946 4.220573 0.000000 1.417128 6.555650 2.467377 0.000000 2.411976 3.700359 1.412702 3.623299 0.000000 2.484186 3.756746 1.412837 3.056166 2.454461 0.000000 2.494004 6.526059 2.977515 1.415242 4.083843 3.209135 0.000000 2.394211 7.836879 3.681815 1.413491 4.791807 4.249216 2.461508 0.000000 3.711012 2.402661 2.442260 4.840973 1.408632 2.834535 5.090651 6.075826 0.000000 3.758257 2.481270 2.440039 4.431239 2.827615 1.411648 4.415758 5.658244 2.455344 0.000000 4.231112 1.407701 2.814222 5.162977 2.441263 2.448193 5.222870 6.435497 1.414315 1.416340 0.000000 3.760720 7.801012 4.376448 2.436743 5.492789 4.472406 1.413272 2.826999 6.483960 5.641637 6.543266 0.000000 3.696563 8.919009 4.880050 2.438196 6.033667 5.264706 2.833274 1.411189 7.277247 6.653336 7.540074 2.443743 0.000000 4.235968 8.910669 5.167257 2.822428 6.334190 5.363443 2.458153 2.454142 7.459770 6.653105 7.593955 1.414170 1.415550 0.000000 2.602136 4.584784 2.166131 3.837858 1.093799 3.436586 4.440969 4.848630 2.184050 3.921195 3.440742 5.797730 6.112553 6.521930 0.000000 2.740924 4.653105 2.180302 2.863785 3.445759 1.094334 2.936657 3.879453 3.928749 2.178046 3.441546 3.983997 4.719380 4.768662 4.336941 0.000000 2.761866 5.714625 2.718673 2.184571 3.650505 2.813793 1.094325 3.452747 4.444377 3.780780 4.492830 2.183160 3.927492 3.450528 4.140092 2.779140 0.000000 2.573995 8.092891 3.932944 2.165857 4.916912 4.624253 3.441940 1.094157 6.234151 6.008127 6.693984 3.920863 2.193792 3.455581 4.858304 4.344031 4.341676 0.000000 4.595128 2.595549 3.442133 5.771030 2.186064 3.927945 6.029430 6.976157 1.093602 3.438391 2.167280 7.415195 8.197380 8.396583 2.540269 5.022135 5.357280 7.077881 0.000000 4.651818 2.749076 3.433730 5.143576 3.925285 2.174338 4.990817 6.309373 3.451947 1.097693 2.188258 6.065361 7.183289 7.083237 5.018817 2.503884 4.358587 6.707309 4.345186 0.000000 4.655606 8.055159 5.058585 3.427887 6.099606 5.004380 2.169849 3.922834 6.947144 6.003021 6.900076 1.095870 3.439032 2.180086 6.461802 4.527497 2.503448 5.016630 7.851634 6.317838 0.000000 4.563201 9.905358 5.820251 3.429522 6.949944 6.224367 3.928909 2.170463 8.226957 7.624520 8.518581 3.438854 1.095645 2.181508 6.960260 5.643500 5.023107 2.524941 9.131370 8.137435 4.348109 0.000000 5.330664 9.890019 6.243829 3.917468 7.408336 6.370868 3.449309 3.446158 8.510724 7.622405 8.601345 2.181750 2.183205 1.095040 7.590446 5.715300 4.354358 4.364283 9.445712 7.978294 2.514832 2.516976 0.000000 6.104698 0.989064 4.695308 6.902071 4.424432 3.945166 6.782663 8.167436 3.244570 2.544708 1.988235 7.977379 9.176018 9.098779 5.389783 4.672646 5.968937 8.471318 3.567556 2.390706 8.167744 10.161307 10.035122 0.000000 2.1936664 0.3143824 0.2937555 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= 158 158 158 158 158 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 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= 5460 NPrTT= 28290 LenC2= 4981 LenP2D= 17140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.26D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -612.676521109901 -612.750567953260 -0.074046843359 -612.866053444115 -0.115485490855 -612.665130355930 0.200923088185 -612.873744918150 -0.208614562220 -612.895477419295 -0.021732501145 -612.895703380152 -0.000225960857 -612.895711746963 -0.000008366811 -612.895625200299 0.000086546664 -612.895624282243 0.000000918056 -612.895625622366 -0.000001340123 -612.895625628125 -0.000000005759 -612.895625651502 -0.000000023377 -612.895625653165 -0.000000001663 -612.895625653212 -0.000000000047 -612.895625653222 -0.000000000010 -612.895625653 16 6.108453851785e+02 -3.038048025543e+03 1.009831147805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74964858e-01 9.32543665e-01 3.86771695e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017732754 -0.039102055 0.002047770 -0.032194233 0.002930239 -0.010674459 -0.019110513 0.012411720 -0.000634479 -0.006040137 -0.001872750 0.000868682 -0.001364914 -0.008579615 -0.006106814 -0.001769947 0.010359097 0.011316933 0.000528698 0.017587950 -0.018508438 0.009763881 -0.012145741 0.013897424 -0.008352552 -0.007549220 -0.007270284 0.009376427 0.001979508 0.005842052 0.013349085 -0.004925061 0.000630669 -0.000065741 0.006440099 -0.006505941 0.008563663 -0.001915732 0.004239770 0.013326690 0.009287608 0.000309523 0.002904752 -0.004032854 -0.002509373 0.006238974 0.000002448 0.001049710 -0.006809057 -0.001543369 -0.000863466 -0.003373472 -0.004910514 0.002854825 -0.005205040 -0.000051871 -0.002028710 -0.001705528 0.006290803 0.004706430 -0.000196058 0.004517590 -0.004504110 0.004609510 -0.001567768 0.003950519 0.005189948 0.003818054 -0.000174816 -0.005397189 0.012571434 0.008066583 0.039102055 0.009568092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -612.910343797489 -612.910544655842 -0.000200858352 -612.910542506980 0.000002148862 -612.910546128263 -0.000003621284 -612.910620943985 -0.000074815722 -612.910620893896 0.000000050089 -612.910621101848 -0.000000207952 -612.910621156858 -0.000000055010 -612.910621169905 -0.000000013046 -612.910621170259 -0.000000000354 -612.910621170311 -0.000000000052 -612.910621170307 0.000000000004 -612.910621170 12 6.098443858096e+02 -2.995138594209e+03 9.890275721301e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800074 -18.796665 -9.973190 -9.969052 -9.966697 -9.920044 -9.918291 -9.914120 -9.912247 -9.911901 -9.910936 -9.909206 -9.906730 -9.905281 -0.980540 -0.973884 -0.787710 -0.773463 -0.695583 -0.690519 -0.679825 -0.658586 -0.579428 -0.574712 -0.552579 -0.530660 -0.501513 -0.491593 -0.450445 -0.437940 -0.416894 -0.408401 -0.396845 -0.389251 -0.381902 -0.375307 -0.362673 -0.356868 -0.338480 -0.330582 -0.322320 -0.309256 -0.305037 -0.291669 -0.273018 -0.237817 -0.229732 -0.214094 -0.184652 -0.051100 -0.039386 -0.037846 -0.022056 0.026742 0.064743 0.083842 0.091155 0.102807 0.115989 0.130847 0.138008 0.142316 0.145179 0.148845 0.151935 0.157634 0.162788 0.186532 0.210477 0.216509 0.219799 0.247382 0.250414 0.258350 0.274849 0.279931 0.286260 0.294327 0.306570 0.317567 0.330808 0.331993 0.341073 0.343997 0.358260 0.359797 0.364929 0.369406 0.376938 0.380086 0.390801 0.394399 0.396621 0.410457 0.412308 0.413047 0.425633 0.431889 0.438675 0.448005 0.453135 0.468311 0.488894 0.501056 0.517469 0.532032 0.589042 0.592364 0.609863 0.612875 0.623699 0.631706 0.641876 0.648859 0.668070 0.687904 0.704110 0.710290 0.744803 0.780800 0.834400 0.874324 0.897063 0.898082 0.903805 0.921588 0.936239 0.953858 0.955351 0.994107 0.999688 1.040341 1.051433 1.055883 1.100633 1.152126 1.163829 1.174620 1.205468 1.253510 1.303865 1.349781 1.445795 1.481552 1.704571 1.815038 22.253260 22.295027 22.498360 22.519856 22.553257 22.565908 22.611134 22.626885 22.658576 22.687605 22.758883 22.765027 41.512860 41.580508 29.115528 29.116997 15.957550 15.957302 15.956973 15.955146 15.954774 15.954777 15.955046 15.956272 15.956308 15.954774 15.954676 15.956307 2.546676 2.581756 1.566328 1.567235 1.755127 1.625473 1.624883 1.826609 1.709338 1.552206 1.499513 1.604781 1.358861 1.589884 1.315487 1.439247 1.441058 1.309178 1.297941 1.219175 1.291423 1.438037 1.336981 1.545281 1.677197 1.545541 1.419932 1.579332 1.795712 1.695264 1.767249 1.136875 1.142211 1.581888 1.836083 1.351593 1.498386 1.485297 1.752605 1.498610 2.061442 1.522095 1.715067 1.806852 1.708879 1.158762 1.169825 1.587640 1.326825 1.336077 1.568018 1.362408 1.439833 2.248420 1.022023 1.194896 1.256732 1.642988 1.428655 1.213059 1.450895 1.418882 1.422619 1.288172 1.394501 1.327243 1.446129 1.599535 1.782055 1.699939 1.531986 1.794552 1.629447 1.466430 1.520415 1.589959 1.728747 2.023868 1.794088 1.828283 1.945552 1.769035 1.807392 2.355511 1.937795 1.618260 1.599215 2.055497 2.244038 2.122440 2.049351 1.930478 1.976203 2.146243 2.835263 3.241849 2.615288 2.399552 2.078220 1.962934 2.158531 2.639416 2.661014 2.828292 2.163068 2.395323 3.063744 2.789101 2.702013 2.875027 2.862141 2.917633 2.843239 2.883219 2.942347 2.859160 2.956561 2.999960 2.988353 2.835290 2.738219 2.666136 2.603796 2.493800 2.753543 2.702373 2.772243 2.714327 2.898715 2.901986 5.098480 5.482725 57.407945 57.408106 57.406471 57.405799 57.406255 57.407501 57.392852 57.392765 57.394434 57.398248 57.382540 57.381262 105.845880 105.839652 6.098443858096D+02 PT1255.900S 2017-04-21T01:50:11.000+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 O C C C C C C C C C C C C H H H H H H H H H H -0.280765 -0.412452 0.305189 0.335491 -0.348321 -0.339868 -0.372851 -0.385225 -0.332172 -0.408015 0.311527 -0.212254 -0.198278 -0.255568 0.260920 0.265671 0.271348 0.262926 0.255348 0.221736 0.233944 0.234678 0.233652 0.353340 0.00000 -9.92004 -9.91829 -9.91412 -9.91225 -9.91190 -9.91094 -9.90921 -9.90673 -9.90528 -0.98054 -0.97388 -0.78771 -0.77346 -0.69558 -0.69052 -0.67982 -0.65859 -0.57943 -0.57471 -0.55258 -0.53066 -0.50151 -0.49159 -0.45044 -0.43794 -0.41689 -0.40840 -0.39685 -0.38925 -0.38190 -0.37531 -0.36267 -0.35687 -0.33848 -0.33058 -0.32232 -0.30926 -0.30504 -0.29167 -0.27302 -0.23782 -0.22973 -0.21409 -0.18465 -0.05110 -0.03939 -0.03785 -0.02206 0.02674 0.06474 0.08384 0.09116 0.10281 0.11599 0.13085 0.13801 0.14232 0.14518 0.14884 0.15194 0.15763 0.16279 0.18653 0.21048 0.21651 0.21980 0.24738 0.25041 0.25835 0.27485 0.27993 0.28626 0.29433 0.30657 0.31757 0.33081 0.33199 0.34107 0.34400 0.35826 0.35980 0.36493 0.36941 0.37694 0.38009 0.39080 0.39440 0.39662 0.41046 0.41231 0.41305 0.42563 0.43189 0.43867 0.44801 0.45314 0.46831 0.48889 0.50106 0.51747 0.53203 0.58904 0.59236 0.60986 0.61288 0.62370 0.63171 0.64188 0.64886 0.66807 0.68790 0.70411 0.71029 0.74480 0.78080 0.83440 0.87432 0.89706 0.89808 0.90380 0.92159 0.93624 0.95386 0.95535 0.99411 0.99969 1.04034 1.05143 1.05588 1.10063 1.15213 1.16383 1.17462 1.20547 1.25351 1.30387 1.34978 1.44580 1.48155 1.70457 1.81504 22.25326 22.29503 22.49836 22.51986 22.55326 22.56591 22.61113 22.62688 22.65858 22.68760 22.75888 22.76503 41.51286 41.58051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80007 -18.79666 -9.97319 -9.96905 -9.96670 -9.92004 -9.91829 -9.91412 -9.91225 -9.91190 -9.91094 -9.90921 -9.90673 -9.90528 -0.98054 -0.97388 -0.78771 -0.77346 -0.69558 -0.69052 -0.67982 -0.65859 -0.57943 -0.57471 -0.55258 -0.53066 -0.50151 -0.49159 -0.45044 -0.43794 -0.41689 -0.40840 -0.39685 -0.38925 -0.38190 -0.37531 -0.36267 -0.35687 -0.33848 -0.33058 -0.32232 -0.30926 -0.30504 -0.29167 -0.27302 -0.23782 -0.22973 -0.21409 -0.18465 -0.05110 -0.03939 -0.03785 -0.02206 0.02674 0.06474 0.08384 0.09116 0.10281 0.11599 0.13085 0.13801 0.14232 0.14518 0.14884 0.15194 0.15763 0.16279 0.18653 0.21048 0.21651 0.21980 0.24738 0.25041 0.25835 0.27485 0.27993 0.28626 0.29433 0.30657 0.31757 0.33081 0.33199 0.34107 0.34400 0.35826 0.35980 0.36493 0.36941 0.37694 0.38009 0.39080 0.39440 0.39662 0.41046 0.41231 0.41305 0.42563 0.43189 0.43867 0.44801 0.45314 0.46831 0.48889 0.50106 0.51747 0.53203 0.58904 0.59236 0.60986 0.61288 0.62370 0.63171 0.64188 0.64886 0.66807 0.68790 0.70411 0.71029 0.74480 0.78080 0.83440 0.87432 0.89706 0.89808 0.90380 0.92159 0.93624 0.95386 0.95535 0.99411 0.99969 1.04034 1.05143 1.05588 1.10063 1.15213 1.16383 1.17462 1.20547 1.25351 1.30387 1.34978 1.44580 1.48155 1.70457 1.81504 22.25326 22.29503 22.49836 22.51986 22.55326 22.56591 22.61113 22.62688 22.65858 22.68760 22.75888 22.76503 41.51286 41.58051 0.58056 0.00017 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12395 0.00762 0.00583 0.02624 0.00071 -0.00487 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91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85941 0.93903 0.90934 0.96083 1.17848 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1.17440 0.81421 0.75313 0.52881 0.92434 0.87215 0.81281 0.12079 0.08930 0.16499 0.51136 0.22936 0.51221 0.22174 0.51257 0.22300 0.51165 0.23238 0.51073 0.23439 0.51290 0.26519 0.51575 0.25800 0.51576 0.25553 0.51558 0.25553 0.48507 0.16131 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 O C C C C C C C C C C C C H H H H H H H H H H -0.308193 -0.434230 0.325833 0.339822 -0.357723 -0.325936 -0.359929 -0.383179 -0.318601 -0.361388 0.278710 -0.206510 -0.193744 -0.254915 0.259284 0.266049 0.264428 0.255967 0.254883 0.221908 0.226246 0.228704 0.228894 0.353621 0.00000 7.62077604e-02 9.33233345e-01 2.75356583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1937 2.3720 0.6999 2.4807 -75.4797 -73.6584 -81.8919 -5.2694 -1.9748 2.1594 1.5303 3.3516 -4.8819 -5.2694 -1.9748 2.1594 51.7065 -0.2769 -3.6247 -20.8398 30.7860 25.5050 -4.5651 -1.9626 -2.4069 -29.5708 -3929.7340 -511.0647 -270.2566 -136.4374 -53.4720 -36.9825 13.5835 7.7095 8.3576 -624.5173 -732.6451 -114.5428 30.8451 -15.6515 -4.4875 0 -612.9106212 5.057E-9 4.699E-5 1.1377671,2.4917975,-3.6295646,-3.9176725,-1.4681829,1.6054863 C01 [X(C12H10O2)] 0.0762078 0.9332333 0.2753566 @ 0.000084088 -0.000160086 0.000022746 -0.000040137 0.000024398 0.000023789 -0.000224700 0.000137041 -0.000000139 0.000126004 0.000078911 -0.000017944 0.000037312 -0.000020521 0.000004767 0.000069753 -0.000033203 -0.000010773 -0.000012795 -0.000020804 0.000021492 -0.000068518 -0.000001755 -0.000023392 -0.000019127 0.000021454 -0.000008447 -0.000050497 0.000008913 0.000009509 0.000074003 -0.000038097 -0.000024374 -0.000028300 0.000009457 -0.000012149 0.000024679 0.000028437 0.000011954 0.000004374 -0.000039128 0.000015637 0.000000270 0.000011556 0.000001125 -0.000011398 -0.000006655 -0.000000421 0.000013802 0.000002106 -0.000001232 0.000009707 0.000004594 -0.000004260 0.000000463 0.000009366 0.000000378 0.000001328 -0.000010333 -0.000002393 0.000012493 -0.000002251 0.000012261 -0.000004760 0.000000179 -0.000005490 -0.000005560 0.000003687 -0.000000212 0.000007520 -0.000007267 -0.000012431 176.12719999999996 AuxInfo=1/0/N:14,12,13,7,8,9,10,5,6,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s3;s3;s4;s4;s5;s6;s2s9s10;s7;s8;s12s13;s5;s6;s7;s8;s9;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000013254 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,12,13,7,8,9,10,5,6,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s3;s3;s4;s4;s5;s6;s2s9s10;s7;s8;s12s13;s5;s6;s7;s8;s9;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16876.inp" -scrdir="/scratch/" chk=000013254-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000013254 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000200 0.000045 0.017242 0.006193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.694768e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 783.3560167470 160 376 160 49 49 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 0 176.12719999999996 AuxInfo=1/0/N:14,12,13,7,8,9,10,5,6,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s3;s3;s4;s4;s5;s6;s2s9s10;s7;s8;s12s13;s5;s6;s7;s8;s9;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.635868 0.000000 1.420946 4.220573 0.000000 1.417127 6.555650 2.467377 0.000000 2.411977 3.700359 1.412703 3.623300 0.000000 2.484186 3.756746 1.412837 3.056166 2.454461 0.000000 2.494004 6.526060 2.977515 1.415241 4.083843 3.209134 0.000000 2.394211 7.836880 3.681816 1.413491 4.791808 4.249216 2.461507 0.000000 3.711012 2.402660 2.442260 4.840973 1.408632 2.834536 5.090651 6.075826 0.000000 3.758257 2.481270 2.440038 4.431239 2.827615 1.411649 4.415758 5.658245 2.455344 0.000000 4.231112 1.407702 2.814222 5.162977 2.441262 2.448193 5.222869 6.435497 1.414314 1.416340 0.000000 3.760720 7.801012 4.376448 2.436742 5.492789 4.472406 1.413272 2.826999 6.483960 5.641637 6.543265 0.000000 3.696563 8.919009 4.880050 2.438197 6.033668 5.264706 2.833273 1.411188 7.277247 6.653337 7.540074 2.443743 0.000000 4.235968 8.910670 5.167258 2.822429 6.334190 5.363443 2.458154 2.454142 7.459771 6.653106 7.593955 1.414170 1.415551 0.000000 2.602136 4.584783 2.166131 3.837858 1.093799 3.436586 4.440969 4.848631 2.184050 3.921194 3.440742 5.797730 6.112553 6.521930 0.000000 2.740924 4.653105 2.180301 2.863785 3.445759 1.094333 2.936657 3.879454 3.928749 2.178046 3.441545 3.983997 4.719380 4.768663 4.336941 0.000000 2.761866 5.714626 2.718674 2.184570 3.650506 2.813793 1.094325 3.452747 4.444378 3.780780 4.492831 2.183159 3.927492 3.450527 4.140093 2.779139 0.000000 2.573994 8.092891 3.932944 2.165857 4.916913 4.624253 3.441939 1.094157 6.234151 6.008127 6.693984 3.920862 2.193792 3.455581 4.858304 4.344031 4.341676 0.000000 4.595128 2.595549 3.442133 5.771029 2.186064 3.927945 6.029431 6.976158 1.093602 3.438390 2.167280 7.415195 8.197380 8.396584 2.540269 5.022135 5.357281 7.077881 0.000000 4.651819 2.749077 3.433730 5.143576 3.925285 2.174338 4.990817 6.309373 3.451947 1.097694 2.188259 6.065360 7.183290 7.083238 5.018818 2.503884 4.358587 6.707309 4.345186 0.000000 4.655606 8.055160 5.058586 3.427887 6.099607 5.004380 2.169850 3.922834 6.947145 6.003022 6.900076 1.095870 3.439032 2.180086 6.461803 4.527498 2.503447 5.016630 7.851635 6.317838 0.000000 4.563201 9.905358 5.820251 3.429522 6.949944 6.224366 3.928908 2.170462 8.226957 7.624520 8.518581 3.438854 1.095644 2.181508 6.960260 5.643500 5.023107 2.524940 9.131370 8.137435 4.348109 0.000000 5.330664 9.890019 6.243829 3.917468 7.408337 6.370868 3.449309 3.446158 8.510725 7.622406 8.601345 2.181751 2.183205 1.095040 7.590446 5.715300 4.354358 4.364283 9.445713 7.978295 2.514832 2.516977 0.000000 6.104698 0.989064 4.695307 6.902070 4.424431 3.945166 6.782662 8.167436 3.244570 2.544707 1.988235 7.977379 9.176018 9.098779 5.389782 4.672645 5.968937 8.471318 3.567556 2.390705 8.167744 10.161306 10.035122 0.000000 C12H10O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,12,13,7,8,9,10,5,6,11,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s3;s3;s4;s4;s5;s6;s2s9s10;s7;s8;s12s13;s5;s6;s7;s8;s9;s10;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1936669 0.3143824 0.2937554 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= 5460 NPrTT= 28290 LenC2= 4981 LenP2D= 17140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.26D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -612.706149653492 -612.763716716962 -0.057567063470 -612.872534647770 -0.108817930808 -612.602569243947 0.269965403824 -612.881066295150 -0.278497051203 -612.910125455429 -0.029059160280 -612.910541777235 -0.000416321806 -612.910553360712 -0.000011583477 -612.910554847789 -0.000001487077 -612.910624132102 -0.000069284313 -612.910624255599 -0.000000123496 -612.910624239889 0.000000015710 -612.910624319258 -0.000000079369 -612.910624320778 -0.000000001519 -612.910624320916 -0.000000000139 -612.910624320957 -0.000000000040 -612.910624320930 0.000000000026 -612.910624321 17 6.098444078298e+02 -2.995138602896e+03 9.890275539983e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047408. 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= 12880 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= 7.25D-15 1.33D-09 XBig12= 4.23D+02 9.88D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.25D-15 1.33D-09 XBig12= 7.93D+01 2.18D+00. 72 vectors produced by pass 2 Test12= 7.25D-15 1.33D-09 XBig12= 4.26D-01 6.05D-02. 72 vectors produced by pass 3 Test12= 7.25D-15 1.33D-09 XBig12= 1.74D-04 1.45D-03. 53 vectors produced by pass 4 Test12= 7.25D-15 1.33D-09 XBig12= 3.32D-08 1.64D-05. 7 vectors produced by pass 5 Test12= 7.25D-15 1.33D-09 XBig12= 4.21D-12 2.07D-07. 3 vectors produced by pass 6 Test12= 7.25D-15 1.33D-09 XBig12= 1.06D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 351 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.978 1.319 117.292 -11.348 1.906 80.195 365.391 5.663 248.534 -34.246 4.447 146.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT911S 2017-04-21T01:55:32.000+02:00 -18.80008 -18.79666 -9.97319 -9.96905 -9.96670 -9.92004 -9.91829 -9.91412 -9.91225 -9.91190 -9.91094 -9.90921 -9.90673 -9.90528 -0.98054 -0.97388 -0.78771 -0.77346 -0.69558 -0.69052 -0.67982 -0.65859 -0.57943 -0.57471 -0.55258 -0.53066 -0.50151 -0.49159 -0.45044 -0.43794 -0.41689 -0.40840 -0.39685 -0.38925 -0.38190 -0.37531 -0.36267 -0.35687 -0.33848 -0.33058 -0.32232 -0.30926 -0.30504 -0.29167 -0.27302 -0.23782 -0.22973 -0.21410 -0.18465 -0.05110 -0.03939 -0.03784 -0.02206 0.02674 0.06474 0.08384 0.09116 0.10281 0.11599 0.13085 0.13801 0.14232 0.14518 0.14885 0.15194 0.15764 0.16279 0.18653 0.21048 0.21650 0.21981 0.24738 0.25041 0.25835 0.27484 0.27992 0.28624 0.29432 0.30656 0.31758 0.33081 0.33200 0.34107 0.34400 0.35827 0.35981 0.36493 0.36940 0.37695 0.38009 0.39082 0.39440 0.39663 0.41046 0.41230 0.41305 0.42564 0.43189 0.43867 0.44801 0.45313 0.46831 0.48890 0.50105 0.51748 0.53204 0.58905 0.59237 0.60986 0.61287 0.62370 0.63170 0.64188 0.64890 0.66804 0.68790 0.70411 0.71029 0.74482 0.78079 0.83440 0.87432 0.89706 0.89808 0.90381 0.92158 0.93624 0.95386 0.95534 0.99410 0.99968 1.04034 1.05145 1.05588 1.10063 1.15212 1.16382 1.17462 1.20547 1.25351 1.30386 1.34977 1.44580 1.48155 1.70458 1.81503 22.25326 22.29503 22.49836 22.51986 22.55326 22.56591 22.61113 22.62689 22.65858 22.68760 22.75888 22.76503 41.51286 41.58050 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 O C C C C C C C C C C C C H H H H H H H H H H -0.308181 -0.434234 0.325778 0.339825 -0.357752 -0.325892 -0.359874 -0.383190 -0.318582 -0.361426 0.278711 -0.206516 -0.193712 -0.254928 0.259310 0.266045 0.264392 0.255960 0.254890 0.221938 0.226242 0.228682 0.228893 0.353621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.308181 -0.080614 0.325778 0.339825 -0.098442 -0.059847 -0.095481 -0.127230 -0.063692 -0.139488 0.278711 0.019725 0.034970 -0.026035 0.00000 6.75146295e-02 -9.17770008e-01 -3.25171010e-01 2.08977966e+02 1.31875299e+00 1.17291569e+02 -1.13478416e+01 1.90552428e+00 8.01945533e+01 -1.4707 -0.0009 -0.0008 0.0001 6.9199 14.7257 29.1359 49.2976 74.5222 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 29.0962 49.2920 74.5210 158.7349 206.7496 278.4562 314.6529 342.6297 345.0270 409.1622 411.4499 416.6355 482.3517 497.9504 516.3232 586.4360 609.6849 636.4468 691.3361 695.9609 721.2642 760.6587 793.4000 800.9013 831.8051 833.9595 853.2613 901.7457 927.1780 951.2812 967.5922 985.2960 985.6275 998.0128 1019.7202 1078.1450 1095.0095 1142.8985 1152.0636 1166.6832 1170.4406 1182.4575 1210.7241 1252.6501 1296.5772 1310.6351 1380.8501 1392.3419 1427.2699 1443.2498 1471.4792 1490.4806 1592.9005 1600.1786 1610.2731 1623.3575 3119.2242 3129.5317 3138.8863 3156.1545 3160.8247 3162.7599 3165.0917 3173.9701 3181.2759 3585.1958 5.2350 4.1828 4.7900 6.2908 4.6878 6.3755 5.7785 1.1071 6.7182 4.0597 2.9460 3.0425 3.4672 2.7941 6.8526 4.7963 6.5134 6.9423 2.5161 4.1622 3.6146 1.6895 2.2609 2.0225 1.6010 1.2594 6.1939 1.4166 1.3358 1.3425 1.3587 1.2957 6.1818 2.7432 2.1033 1.5028 1.3478 1.4374 1.8649 1.1200 1.1195 1.4071 2.9739 3.6454 1.3539 1.3253 6.4822 7.4235 3.1759 2.3560 2.2520 2.6563 6.5340 6.6660 6.7294 6.4592 1.0898 1.0849 1.0892 1.0929 1.0886 1.0949 1.0956 1.1004 1.0975 1.0661 0.0026 0.0060 0.0157 0.0934 0.1181 0.2913 0.3371 0.0766 0.4712 0.4004 0.2938 0.3112 0.4753 0.4082 1.0763 0.9719 1.4265 1.6568 0.7085 1.1878 1.1079 0.5760 0.8385 0.7643 0.6527 0.5160 2.6569 0.6787 0.6766 0.7158 0.7495 0.7411 3.5383 1.6098 1.2886 1.0292 0.9522 1.1062 1.4584 0.8982 0.9036 1.1592 2.5684 3.3702 1.3410 1.3413 7.2822 8.4791 3.8118 2.8914 2.8730 3.4768 9.7680 10.0566 10.2808 10.0289 6.2473 6.2604 6.3228 6.4144 6.4078 6.4531 6.4668 6.5312 6.5445 8.0736 1.7000 0.3203 0.4948 0.5588 1.9168 0.4739 0.7461 144.5782 1.8839 18.0866 1.4200 1.5227 8.1208 42.0044 4.1662 2.4498 1.6933 1.4007 29.6322 0.3908 14.6924 92.1784 29.9075 21.7068 59.3040 3.3137 32.7065 5.4833 0.7064 0.0529 0.1946 0.5862 0.5201 8.5391 13.4907 9.3640 53.7939 265.5814 20.0357 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