Gaussian 09 GINC-KIMIK2160 CBGUSER 000007562 EM64L-G09RevD.01 14-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 152.1058 0 1 AuxInfo=1/0/N:12,10,11,8,9,5,6,4,7,3,1,2/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24OOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8709.inp" -scrdir="/scratch/" chk=000007562.chk nprocshared=12 mem=21GB #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 000007562 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 1 1 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 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 3 5 3 6 4 13 7 14 15 6 16 17 18 19 8 9 10 20 11 21 12 22 12 23 24 1.4335 1.4261 1.4339 1.4274 1.5166 1.0963 1.5084 1.098 1.0981 1.5041 1.0956 1.0927 1.0953 1.0926 1.3866 1.3866 1.3948 1.0862 1.395 1.0863 1.3947 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 3 3 1 1 1 2 2 4 3 3 3 7 7 14 1 1 1 6 6 16 2 2 2 5 5 18 4 4 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 2 4 13 4 13 13 7 14 15 14 15 15 6 16 17 16 17 17 5 18 19 18 19 19 8 9 9 10 20 20 11 21 21 12 22 22 12 23 23 11 24 24 104.1638 104.7142 109.942 109.4044 107.6947 109.9289 108.0151 111.8139 111.8931 110.6731 110.1874 109.6101 109.0028 105.2504 103.0897 108.1655 110.8289 111.6496 113.4386 109.4213 103.5004 107.9839 110.7719 111.5372 113.4575 109.3517 119.3969 119.4019 121.2011 119.4063 121.1703 119.4234 119.39 121.1542 119.4556 119.9902 120.0086 120.0011 119.9967 120.0033 119.9999 120.0156 119.9917 119.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 5 5 5 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 13 13 13 3 3 14 14 15 15 1 1 1 16 16 16 17 17 17 4 4 9 9 4 4 8 8 7 7 20 20 7 7 21 21 8 8 22 22 9 9 23 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 139 144 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= 4378 LenP2D= 15308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.01D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00118 0.00457 0.00596 0.01674 0.02106 0.02159 0.02160 0.02171 0.02179 0.02190 0.02221 0.02406 0.04238 0.04890 0.05022 0.05317 0.05651 0.05775 0.06444 0.07155 0.09184 0.09581 0.10167 0.10939 0.11210 0.11814 0.13497 0.15513 0.15987 0.16003 0.16015 0.16089 0.17489 0.21336 0.22002 0.22031 0.22321 0.23208 0.24328 0.26003 0.28664 0.30510 0.30916 0.33417 0.33887 0.33931 0.34157 0.34184 0.34445 0.34492 0.34541 0.35131 0.35264 0.35271 0.35298 0.35899 0.36696 0.37937 0.39739 0.42515 0.43102 0.45620 0.46870 0.47592 0.50235 RFO step: Lambda=-9.11130913D-10. 1 2 0.00015557 0.00000003 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.77750 2.79511 2.82476 2.80197 2.89579 2.09587 2.88132 2.09186 2.08989 2.90870 2.09458 2.07991 2.09200 2.08281 2.68471 2.67991 2.66907 2.07011 2.67212 2.07370 2.67371 2.07159 2.67089 2.07133 2.07108 1.84775 1.87277 1.85701 1.88873 1.93293 1.96532 1.85277 1.96452 1.99583 1.86911 1.86647 1.93897 1.91763 1.87020 1.78535 1.92926 1.86951 1.94647 1.99869 1.92770 1.79969 1.92308 1.87683 1.94564 1.98959 1.92357 2.11543 2.09773 2.06994 2.10393 2.07683 2.10239 2.11058 2.08393 2.08868 2.10153 2.08914 2.09252 2.09525 2.09204 2.09590 2.08514 2.09952 2.09853 -0.40530 -2.52138 1.60077 0.64907 -1.42539 2.75676 -0.01481 2.05154 -2.07459 0.40670 -1.67181 2.51444 -2.92909 1.19795 -0.80215 1.30645 -0.84969 -2.84979 -0.78718 -2.94332 1.33976 -0.92293 2.23297 1.19517 -1.93212 -3.02159 0.13430 -0.64424 1.41855 -2.67322 1.41804 -2.80236 -0.61095 -2.66000 -0.59721 1.59420 -3.12554 0.02363 0.00197 -3.13204 3.12336 -0.01712 -0.00430 3.13841 0.00176 -3.14060 3.13566 -0.00670 0.00290 -3.14013 -3.13982 0.00035 -0.00320 3.13964 3.13916 -0.00119 0.00089 3.14124 -3.13927 0.00108 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00036 -0.00035 -0.00035 0.00019 0.00019 0.00019 0.00041 0.00040 0.00043 -0.00029 -0.00030 -0.00029 -0.00006 -0.00008 -0.00007 -0.00005 -0.00006 -0.00005 -0.00009 -0.00010 -0.00009 0.00011 0.00011 0.00012 0.00012 0.00012 0.00011 0.00006 0.00004 0.00005 0.00006 0.00004 0.00005 0.00004 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00007 -0.00004 -0.00006 -0.00004 -0.00007 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00005 -0.00004 0.00003 0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00005 0.00003 0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00036 -0.00036 -0.00034 0.00020 0.00022 0.00022 0.00039 0.00039 0.00041 -0.00027 -0.00026 -0.00025 -0.00009 -0.00009 -0.00009 -0.00007 -0.00008 -0.00008 -0.00012 -0.00012 -0.00012 0.00005 0.00007 0.00006 0.00008 0.00005 0.00007 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 2.77752 2.79508 2.82473 2.80201 2.89576 2.09588 2.88132 2.09186 2.08989 2.90870 2.09459 2.07991 2.09199 2.08281 2.68469 2.67993 2.66908 2.07011 2.67211 2.07370 2.67370 2.07159 2.67090 2.07133 2.07108 1.84769 1.87278 1.85700 1.88874 1.93290 1.96532 1.85281 1.96451 1.99583 1.86911 1.86648 1.93897 1.91762 1.87020 1.78534 1.92927 1.86954 1.94646 1.99869 1.92768 1.79970 1.92305 1.87685 1.94564 1.98960 1.92357 2.11545 2.09771 2.06994 2.10394 2.07684 2.10238 2.11058 2.08393 2.08868 2.10153 2.08913 2.09253 2.09525 2.09204 2.09589 2.08514 2.09953 2.09852 -0.40566 -2.52174 1.60043 0.64928 -1.42517 2.75698 -0.01442 2.05192 -2.07418 0.40644 -1.67207 2.51419 -2.92918 1.19786 -0.80224 1.30638 -0.84977 -2.84987 -0.78730 -2.94344 1.33964 -0.92288 2.23304 1.19522 -1.93204 -3.02155 0.13437 -0.64421 1.41855 -2.67321 1.41807 -2.80236 -0.61093 -2.65999 -0.59724 1.59419 -3.12552 0.02364 0.00197 -3.13205 3.12334 -0.01714 -0.00430 3.13841 0.00177 -3.14060 3.13568 -0.00669 0.00288 -3.14012 -3.13983 0.00035 -0.00323 3.13963 3.13915 -0.00118 0.00092 3.14125 -3.13926 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000600 0.000156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.282657e-09 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 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 3 5 3 6 4 13 7 14 15 6 16 17 18 19 8 9 10 20 11 21 12 22 12 23 24 1.4698 1.4791 1.4948 1.4827 1.5324 1.1091 1.5247 1.107 1.1059 1.5392 1.1084 1.1006 1.107 1.1022 1.4207 1.4181 1.4124 1.0955 1.414 1.0974 1.4149 1.0962 1.4134 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 3 3 1 1 1 2 2 4 3 3 3 7 7 14 1 1 1 6 6 16 2 2 2 5 5 18 4 4 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 2 4 13 4 13 13 7 14 15 14 15 15 6 16 17 16 17 17 5 18 19 18 19 19 8 9 9 10 20 20 11 21 21 12 22 22 12 23 23 11 24 24 105.8683 107.3019 106.3991 108.2165 110.7486 112.6046 106.156 112.5585 114.3523 107.0919 106.9411 111.0946 109.8721 107.1546 102.2929 110.5384 107.115 111.5248 114.5164 110.4489 103.1149 110.1846 107.5347 111.4768 113.9953 110.2123 121.2051 120.1912 118.5987 120.5466 118.9938 120.4582 120.927 119.4004 119.6725 120.4086 119.6987 119.8926 120.0488 119.8649 120.0863 119.4697 120.2935 120.2367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 5 5 5 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 13 13 13 3 3 14 14 15 15 1 1 1 16 16 16 17 17 17 4 4 9 9 4 4 8 8 7 7 20 20 7 7 21 21 8 8 22 22 9 9 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 4 13 6 16 17 1 4 13 5 18 19 7 14 15 7 14 15 7 14 15 8 9 8 9 8 9 2 18 19 2 18 19 2 18 19 10 20 10 20 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 -23.222 -144.4647 91.7175 37.1892 -81.6688 157.9509 -0.8484 117.5444 -118.8652 23.3023 -95.7874 144.0669 -167.8247 68.6375 -45.96 74.8541 -48.6836 -163.2812 -45.1021 -168.6399 76.7626 -52.8799 127.9398 68.478 -110.7023 -173.1246 7.6951 -36.9123 81.2771 -153.1644 81.2474 -160.5632 -35.0047 -152.4067 -34.2173 91.3412 -179.0802 1.3541 0.1128 -179.4529 178.9553 -0.9808 -0.2462 179.8177 0.1009 -179.9429 179.6602 -0.3836 0.1659 -179.9159 -179.8982 0.02 -0.1835 179.888 179.8604 -0.0681 0.0512 179.9797 -179.8668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,10,11,8,9,5,6,4,7,3,1,2/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24OOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348013 0.000000 1.433490 1.433922 0.000000 2.408216 2.416333 1.516590 0.000000 1.426146 2.302679 2.255942 3.472992 0.000000 2.295189 1.427414 2.265703 3.278196 1.504120 0.000000 3.723766 3.111137 2.506226 1.508365 4.715291 4.325566 0.000000 4.646150 3.340285 3.320477 2.500221 5.361677 4.591955 1.386607 0.000000 4.395960 4.190930 3.320751 2.500295 5.549589 5.423974 1.386618 2.416086 0.000000 5.915647 4.544930 4.544807 3.782026 6.640930 5.864962 2.401557 1.394826 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0.00098 0.00115 -0.00107 -0.00728 0.00092 0.00231 -0.00039 -0.00820 -0.00096 0.00541 0.00079 -0.00947 -0.01589 0.03668 -0.05249 0.05917 0.00889 0.00522 0.01599 0.01407 0.00682 -0.01125 -0.16320 0.01115 -0.00994 -0.03155 -0.02091 -0.06159 0.12319 0.00248 -0.00193 0.00213 0.00780 -0.00238 -0.00464 -0.02321 0.14823 -0.19902 -0.00616 -0.68629 -0.13040 0.14403 0.36222 -0.37919 -0.04991 0.17517 0.26202 -0.53704 -0.11821 -0.27094 0.17265 -0.16612 -0.13281 0.39282 0.34524 0.26960 0.43878 1.12508 -0.21545 0.09974 -0.12118 -0.49781 0.10736 0.31268 -0.15024 -0.03083 0.05060 -0.10545 -0.02687 0.08169 0.70699 2.99487 0.56774 0.87226 -0.25162 0.02687 0.04980 -0.21664 0.17508 -0.21192 -0.04889 0.08604 0.12544 0.03677 -0.03824 -0.04644 3.96079 -0.15304 -0.46871 -0.18622 -0.76264 -0.20594 -0.49111 0.03003 0.37839 0.04799 0.14342 -0.18688 -0.55466 0.45500 -0.32403 -0.81863 -0.25185 0.00326 -0.22517 0.61141 0.07502 0.13717 -1.31012 -1.57236 -0.43201 0.73371 0.76818 2.20308 2.93136 0.43793 -0.08273 0.83420 -2.23232 0.12976 0.09868 -0.09139 0.04667 0.06958 -0.10724 -0.01170 0.00587 -0.03507 -0.04667 -0.04286 -0.03340 -0.00599 0.00139 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 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 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 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 1.13234 0.85935 0.94667 0.89796 0.94946 1.16215 1.32865 0.13511 0.38127 0.44756 1.13234 0.85937 0.94621 0.89201 1.05094 1.05126 1.34038 0.25796 0.26392 0.44054 1.17454 0.81390 0.77305 0.47716 0.81840 0.71999 0.96901 -0.00989 0.08279 0.18938 1.17420 0.81407 0.72660 0.67963 0.87814 0.94778 0.88695 0.08741 0.25291 0.14189 1.17431 0.81417 0.75164 0.57774 0.85748 0.81825 0.96178 0.12064 0.06225 0.19254 1.17432 0.81419 0.75213 0.56755 0.73717 0.94081 0.95810 0.07033 0.12258 0.19428 1.17435 0.81394 0.75791 0.35252 0.89385 0.92884 0.78956 -0.11131 -0.22963 0.13988 1.17435 0.81401 0.75441 0.52525 0.91547 0.93209 0.79081 0.10924 0.14087 0.23859 1.17434 0.81402 0.75215 0.52870 0.91122 0.93600 0.79428 0.08872 0.20348 0.22249 1.17438 0.81411 0.75664 0.50433 0.90888 0.93721 0.77834 0.02345 0.13376 0.20393 1.17438 0.81412 0.75651 0.50077 0.91261 0.93000 0.78183 0.06577 0.06607 0.22863 1.17438 0.81415 0.75525 0.51394 0.92375 0.91539 0.78802 0.15659 -0.01716 0.22229 0.52470 0.22438 0.51420 0.26004 0.51213 0.25937 0.52011 0.26775 0.51770 0.24594 0.52073 0.26899 0.51779 0.24926 0.51964 0.23168 0.52088 0.23513 0.52117 0.24981 0.52120 0.25021 0.52077 0.24806 1.5291 0.6113 0.0786 1.6487 -57.7445 -69.3957 -72.4664 4.5315 1.4233 3.2211 8.7910 -2.8602 -5.9309 4.5315 1.4233 3.2211 25.1142 3.5287 0.3412 -17.8292 20.3833 -17.5991 6.2054 -1.4300 0.6594 0.0608 -2366.7252 -454.1187 -186.6990 32.9110 32.6660 9.4774 0.3129 -10.0140 -3.1408 -512.2210 -492.7290 -112.3939 9.3432 0.1185 0.4633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,8,9,5,6,4,7,3,1,2/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24OOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373870 0.000000 1.469790 1.494797 0.000000 2.432419 2.518633 1.532389 0.000000 1.479109 2.367153 2.353061 3.612647 0.000000 2.350831 1.482738 2.398180 3.497435 1.539218 0.000000 3.812805 3.211850 2.569025 1.524729 4.874294 4.520032 0.000000 4.535894 3.124074 3.121783 2.566659 5.265542 4.545609 1.420686 0.000000 4.794368 4.578789 3.713670 2.551612 6.024853 5.857971 1.418148 2.440962 0.000000 5.899943 4.442351 4.465627 3.863767 6.629316 5.879092 2.460267 1.412411 2.817504 0.000000 6.104653 5.566469 4.902022 3.857790 7.250874 6.947526 2.464111 2.825138 1.414025 2.442760 0.000000 6.576643 5.515342 5.211630 4.375188 7.515097 6.960933 2.850617 2.453522 2.449202 1.414868 1.413374 0.000000 2.131986 2.094542 1.109089 2.209590 2.885869 3.103575 2.767765 3.239614 3.713976 4.399982 4.764878 5.053667 0.000000 2.713285 2.647994 2.137918 1.106966 3.694260 3.345408 2.182910 2.948515 3.227128 4.258482 4.459065 4.878116 3.083275 0.000000 2.523882 3.423580 2.135161 1.105922 3.939522 4.202289 2.166618 3.466996 2.624792 4.625395 4.036433 4.858441 2.621252 1.780620 0.000000 2.136978 2.811477 2.793406 4.242866 1.108404 2.202200 5.345103 5.658738 6.444844 6.939942 7.598596 7.818515 2.908743 4.537950 4.540297 0.000000 2.087431 3.330368 3.274695 4.319690 1.100643 2.233064 5.705720 6.188599 6.807023 7.580059 8.096267 8.437971 3.891411 4.226439 4.496982 1.814500 0.000000 2.793454 2.134666 2.957742 3.650173 2.200559 1.107038 4.739180 4.800034 6.070502 6.145698 7.185155 7.221516 3.877230 3.156612 4.344278 3.107405 2.474661 0.000000 3.316664 2.097149 3.267257 4.456462 2.227953 1.102175 5.301479 5.089848 6.671074 6.316732 7.652130 7.504218 3.746107 4.346417 5.220222 2.471429 2.835096 1.812028 0.000000 4.281742 2.406489 2.907767 2.763506 4.724184 3.769769 2.174188 1.095455 3.431310 2.182553 3.920565 3.447928 3.162126 2.938133 3.823262 5.124702 5.652740 4.027552 4.183199 0.000000 4.765570 5.076638 3.964437 2.747620 6.136637 6.209631 2.177899 3.436287 1.097353 3.914850 2.177143 3.441067 3.992288 3.425376 2.356986 6.579481 6.808153 6.390635 7.116072 4.338003 0.000000 6.606748 4.847733 5.156103 4.740112 7.151905 6.236261 3.450123 2.175054 3.913733 1.096239 3.437079 2.179355 5.077125 5.040003 5.594999 7.413644 8.124234 6.508390 6.506478 2.510848 5.011081 0.000000 6.926898 6.594758 5.816386 4.728941 8.151983 7.952074 3.453285 3.921221 2.178182 3.438493 1.096099 2.179977 5.630511 5.337219 4.711773 8.482645 8.963707 8.183669 8.688216 5.016635 2.503072 4.346227 0.000000 7.656288 6.516943 6.276313 5.471135 8.566246 7.971840 3.946582 3.446911 3.443725 2.183433 2.181479 1.095966 6.061493 5.952763 5.933152 8.830280 9.506901 8.239202 8.454498 4.354615 4.347318 2.514050 2.514753 0.000000 2.7189937 0.4589952 0.4055037 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. 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= 4353 LenP2D= 15153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.01D-03 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 -537.785946002895 -537.851350423520 -0.065404420625 -537.961685363092 -0.110334939572 -537.965570694802 -0.003885331710 -537.968461520478 -0.002890825675 -537.968492744143 -0.000031223665 -537.968508758446 -0.000016014303 -537.968561433790 -0.000052675345 -537.968561581843 -0.000000148053 -537.968561595052 -0.000000013208 -537.968561635458 -0.000000040407 -537.968561637894 -0.000000002436 -537.968561637976 -0.000000000082 -537.968561638003 -0.000000000027 -537.968561637992 0.000000000011 -537.968561638 15 5.362793922996e+02 -2.622944351967e+03 8.648644272741e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109658. IVT= 83398 IEndB= 83398 NGot= 2818572288 MDV= 2763986871 LenX= 2763986871 LenY= 2763965694 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. 6.01600885e-01 2.40520903e-01 3.09332612e-02 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 1 1 1 1 1 1 1 1 1 1 1 1 0.002527048 -0.018778925 0.019275303 -0.012399742 0.016748261 -0.019421803 -0.034277783 -0.020751343 0.000441007 -0.009616836 -0.007014484 0.010286755 0.029294338 -0.000301980 -0.008939384 0.019733567 0.021665080 0.010131265 0.028289106 -0.004146688 0.012898185 -0.005894275 0.015695782 0.001073617 -0.008496554 -0.011525193 -0.006555865 -0.004095904 0.011879744 0.000226507 -0.007143623 -0.009764123 -0.005191144 -0.012850032 0.002464128 -0.004355080 -0.006963785 -0.000468339 -0.007309627 0.006306995 0.004689042 0.000723124 0.003531345 -0.006508038 -0.002390926 0.005951003 0.002922092 -0.009862232 0.003451009 -0.003677020 0.004191841 0.006456791 0.002290818 0.009922059 0.000169198 0.005117261 -0.004229375 0.005583112 0.002712301 0.001945755 0.003999064 -0.005875513 0.001126617 -0.002782434 0.006340209 0.000233119 -0.004282390 -0.004923662 -0.002259205 -0.006489218 0.001210590 -0.001960512 0.034277783 0.010649928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -537.984793731578 -537.984844465607 -0.000050734029 -537.984843661412 0.000000804194 -537.984845315469 -0.000001654056 -537.984845398911 -0.000000083442 -537.984845410782 -0.000000011872 -537.984845411638 -0.000000000856 -537.984845411827 -0.000000000189 -537.984845411820 0.000000000008 -537.984845412 9 5.352965237269e+02 -2.592070040187e+03 8.501440467321e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109658. IVT= 83398 IEndB= 83398 NGot= 2818572288 MDV= 2763986871 LenX= 2763986871 LenY= 2763965694 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. (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 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 -18.777513 -18.770597 -9.996206 -9.957500 -9.955614 -9.910512 -9.900770 -9.900429 -9.899752 -9.899176 -9.899118 -9.892895 -0.985733 -0.898338 -0.771963 -0.725123 -0.683453 -0.666192 -0.628228 -0.574739 -0.550755 -0.537512 -0.515459 -0.462718 -0.454757 -0.444377 -0.419957 -0.407969 -0.394405 -0.389805 -0.367666 -0.365456 -0.361295 -0.352384 -0.337788 -0.309893 -0.301341 -0.294446 -0.291130 -0.278748 -0.226381 -0.219170 -0.216610 -0.206767 -0.032443 -0.030788 0.037847 0.052048 0.088031 0.094369 0.103285 0.110447 0.113518 0.131064 0.136848 0.137085 0.145340 0.152658 0.155954 0.167917 0.170965 0.181798 0.196026 0.204685 0.210405 0.216034 0.234355 0.248642 0.252328 0.266617 0.280737 0.282913 0.287716 0.302253 0.311916 0.325089 0.335974 0.342321 0.352838 0.354640 0.359851 0.374887 0.376262 0.376965 0.393903 0.409347 0.412695 0.418664 0.426506 0.433980 0.453515 0.462222 0.482639 0.501919 0.521825 0.563095 0.582814 0.616741 0.636199 0.652121 0.673424 0.711325 0.761247 0.781367 0.795317 0.841782 0.852207 0.886768 0.900236 0.903068 0.919120 0.931918 0.973508 0.993094 1.007054 1.014282 1.038598 1.051471 1.064490 1.071808 1.130216 1.145241 1.165496 1.191968 1.213428 1.255063 1.296527 1.353585 1.365239 1.493848 1.678078 1.778042 22.309856 22.446514 22.499529 22.555849 22.562212 22.570306 22.641757 22.676347 22.691934 22.783404 41.510953 41.546090 29.117371 29.117860 15.960956 15.958432 15.958886 15.956126 15.955986 15.955048 15.956151 15.954983 15.956157 15.954571 2.262985 2.781347 1.478305 1.517034 1.628592 1.606204 1.673292 1.620792 1.711301 1.461300 1.446429 1.162061 1.089243 1.361673 1.460594 1.214428 1.416230 1.504055 1.252008 1.231749 1.314381 1.358318 1.350855 1.055711 1.828120 1.509774 1.451183 2.315499 2.228735 1.165976 1.482822 1.904738 1.367626 1.414028 2.019538 2.009794 1.349241 1.444387 1.379638 1.229212 1.671027 1.771950 1.256190 1.271232 1.210789 1.558641 1.638763 1.321622 1.321543 1.312267 1.384137 1.564236 1.389868 1.385030 1.100199 1.319285 1.192375 1.328845 1.259069 1.352578 1.319725 1.363449 1.908296 2.016887 1.635157 1.668279 1.766585 1.664216 1.992034 1.608868 2.080060 1.651035 1.899534 1.851662 1.988449 1.764724 1.872174 1.849616 2.134971 1.829621 1.807220 1.917495 1.645229 2.182017 2.137300 2.205418 3.133189 2.125138 1.823322 2.696113 2.419849 2.699007 2.661832 2.846491 2.549239 2.863863 2.915202 2.942515 2.938677 2.963657 3.003255 2.948043 2.912096 2.871307 2.835744 2.965852 2.617735 2.878084 2.708633 2.697739 2.705965 2.594400 2.665819 2.739017 2.762291 2.984141 2.792917 2.947753 5.093503 5.214392 57.409174 57.401142 57.412055 57.406400 57.405531 57.379606 57.399704 57.387323 57.392294 57.381248 105.844456 105.848092 5.352965237269D+02 PT2210.700S 2017-04-14T21:51:27.000+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 H H H H H H H H H H H H -0.240511 -0.234937 -0.008343 -0.589577 -0.330803 -0.331461 0.490078 -0.395083 -0.425410 -0.235027 -0.230700 -0.246590 0.250927 0.225758 0.228494 0.212144 0.236359 0.210282 0.232942 0.248684 0.243986 0.229019 0.228597 0.231171 0.00000 -9.91051 -9.90077 -9.90043 -9.89975 -9.89918 -9.89912 -9.89290 -0.98573 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22.44651 22.49953 22.55585 22.56221 22.57031 22.64176 22.67635 22.69193 22.78340 41.51095 41.54609 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|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 -18.77751 -18.77060 -9.99621 -9.95750 -9.95561 -9.91051 -9.90077 -9.90043 -9.89975 -9.89918 -9.89912 -9.89290 -0.98573 -0.89834 -0.77196 -0.72512 -0.68345 -0.66619 -0.62823 -0.57474 -0.55076 -0.53751 -0.51546 -0.46272 -0.45476 -0.44438 -0.41996 -0.40797 -0.39441 -0.38980 -0.36767 -0.36546 -0.36129 -0.35238 -0.33779 -0.30989 -0.30134 -0.29445 -0.29113 -0.27875 -0.22638 -0.21917 -0.21661 -0.20677 -0.03244 -0.03079 0.03785 0.05205 0.08803 0.09437 0.10329 0.11045 0.11352 0.13106 0.13685 0.13709 0.14534 0.15266 0.15595 0.16792 0.17097 0.18180 0.19603 0.20468 0.21040 0.21603 0.23436 0.24864 0.25233 0.26662 0.28074 0.28291 0.28772 0.30225 0.31192 0.32509 0.33597 0.34232 0.35284 0.35464 0.35985 0.37489 0.37626 0.37696 0.39390 0.40935 0.41270 0.41866 0.42651 0.43398 0.45352 0.46222 0.48264 0.50192 0.52183 0.56310 0.58281 0.61674 0.63620 0.65212 0.67342 0.71132 0.76125 0.78137 0.79532 0.84178 0.85221 0.88677 0.90024 0.90307 0.91912 0.93192 0.97351 0.99309 1.00705 1.01428 1.03860 1.05147 1.06449 1.07181 1.13022 1.14524 1.16550 1.19197 1.21343 1.25506 1.29653 1.35358 1.36524 1.49385 1.67808 1.77804 22.30986 22.44651 22.49953 22.55585 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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 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 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 1.13245 0.85928 0.95050 0.92015 0.93254 1.13245 1.33157 0.16407 0.38472 0.46358 1.13245 0.85931 0.94922 0.91304 1.02900 1.03073 1.33461 0.29235 0.29075 0.45562 1.17467 0.81393 0.77094 0.52176 0.79823 0.68205 0.96825 -0.00926 0.06009 0.20524 1.17423 0.81411 0.72608 0.67031 0.86766 0.93028 0.89675 0.07755 0.22618 0.16669 1.17443 0.81418 0.75089 0.60560 0.83483 0.79204 0.96093 0.11953 0.07197 0.19267 1.17443 0.81422 0.75124 0.59086 0.70512 0.92930 0.94936 0.06675 0.12932 0.18568 1.17441 0.81403 0.75546 0.39655 0.89040 0.91618 0.76898 -0.10866 -0.26245 0.18677 1.17439 0.81404 0.75261 0.56304 0.93057 0.92345 0.76024 0.09513 0.13413 0.22651 1.17441 0.81405 0.75230 0.55672 0.91072 0.92666 0.77125 0.08522 0.20762 0.25055 1.17442 0.81414 0.75510 0.52507 0.90994 0.93202 0.76095 -0.02361 0.13664 0.24319 1.17442 0.81416 0.75580 0.51616 0.91852 0.92165 0.76276 0.08197 0.03943 0.23349 1.17442 0.81418 0.75512 0.53090 0.92743 0.90856 0.76642 0.13516 -0.00860 0.24272 0.51660 0.25448 0.50722 0.25873 0.50894 0.26480 0.51393 0.27420 0.51370 0.24965 0.51483 0.27184 0.51366 0.26012 0.51193 0.21335 0.51677 0.25332 0.51637 0.26039 0.51644 0.25978 0.51618 0.25746 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 H H H H H H H H H H H H -0.271307 -0.287085 0.014099 -0.549840 -0.317070 -0.296296 0.468319 -0.374097 -0.449505 -0.227866 -0.218357 -0.246303 0.228923 0.234052 0.226258 0.211867 0.236657 0.213334 0.226217 0.274716 0.229907 0.223236 0.223784 0.226356 0.00000 6.78947387e-01 2.05730238e-01 -1.27441242e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7257 0.5229 -0.0324 1.8035 -56.1215 -69.5024 -72.8410 5.7289 1.2664 -0.1390 10.0335 -3.3474 -6.6861 5.7289 1.2664 -0.1390 27.4146 1.0052 -0.4414 -17.1949 20.8128 -9.9174 11.3650 -0.3133 0.4247 4.5770 -2492.7404 -485.0067 -145.5618 13.3196 16.8125 -36.9694 12.5875 -25.2278 26.5349 -547.0014 -527.5914 -118.0461 0.6765 -2.4394 -19.9453 0 -537.9848454 9.586E-9 4.803E-6 7.4596402,-2.4887016,-4.9709386,4.2592623,0.941537,-0.103349 C01 [X(C10H12O2)] 0.6789474 0.2057302 -0.0127441 @ 0.000012473 0.000000340 0.000007152 -0.000008949 -0.000010859 -0.000006075 -0.000007645 0.000017000 0.000004259 0.000003602 0.000000500 -0.000002186 -0.000009599 -0.000004784 0.000006645 0.000011533 -0.000000092 -0.000000620 0.000002466 0.000010799 -0.000001246 0.000003138 -0.000005144 -0.000000847 -0.000005115 -0.000002588 0.000002122 -0.000005349 -0.000002325 -0.000005988 0.000003343 -0.000004634 0.000000856 0.000001299 0.000004534 -0.000002201 0.000000711 -0.000005525 0.000001063 -0.000000996 0.000002912 0.000002590 -0.000001044 0.000001221 0.000004876 0.000001414 -0.000002294 0.000000104 0.000001702 0.000001408 0.000001301 -0.000001668 0.000002400 -0.000001200 -0.000001184 -0.000001047 -0.000002035 -0.000000862 0.000000246 -0.000004486 0.000000047 0.000000874 0.000004436 0.000000888 -0.000000908 -0.000006779 -0.000000283 -0.000000177 0.000001828 0.000000077 -0.000001858 -0.000003568 152.1058 AuxInfo=1/0/N:12,10,11,8,9,5,6,4,7,3,1,2/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24OOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000007562 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,10,11,8,9,5,6,4,7,3,1,2/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24OOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11439.inp" -scrdir="/scratch/" chk=000007562-Freq.chk nprocshared=12 mem=21GB #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 000007562 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 1 1 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 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| 0.000110 0.000026 0.026650 0.009053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.223462e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 668.6446418575 144 336 144 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 152.1058 AuxInfo=1/0/N:12,10,11,8,9,5,6,4,7,3,1,2/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24OOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373870 0.000000 1.469789 1.494796 0.000000 2.432419 2.518633 1.532389 0.000000 1.479109 2.367153 2.353061 3.612647 0.000000 2.350831 1.482739 2.398179 3.497435 1.539218 0.000000 3.812804 3.211849 2.569025 1.524729 4.874293 4.520031 0.000000 4.535894 3.124074 3.121784 2.566660 5.265542 4.545609 1.420686 0.000000 4.794367 4.578788 3.713670 2.551611 6.024853 5.857971 1.418148 2.440962 0.000000 5.899942 4.442351 4.465627 3.863767 6.629315 5.879092 2.460267 1.412411 2.817504 0.000000 6.104652 5.566469 4.902022 3.857790 7.250874 6.947527 2.464111 2.825138 1.414026 2.442760 0.000000 6.576643 5.515342 5.211630 4.375188 7.515097 6.960934 2.850617 2.453522 2.449202 1.414869 1.413374 0.000000 2.131986 2.094542 1.109090 2.209589 2.885870 3.103576 2.767764 3.239614 3.713976 4.399982 4.764878 5.053668 0.000000 2.713285 2.647994 2.137919 1.106967 3.694260 3.345408 2.182910 2.948516 3.227127 4.258482 4.459065 4.878116 3.083275 0.000000 2.523882 3.423580 2.135161 1.105921 3.939522 4.202289 2.166618 3.466997 2.624791 4.625395 4.036433 4.858441 2.621252 1.780620 0.000000 2.136978 2.811477 2.793405 4.242866 1.108403 2.202199 5.345103 5.658738 6.444844 6.939942 7.598596 7.818515 2.908744 4.537950 4.540297 0.000000 2.087432 3.330368 3.274695 4.319690 1.100643 2.233064 5.705720 6.188599 6.807022 7.580059 8.096267 8.437972 3.891412 4.226439 4.496982 1.814500 0.000000 2.793454 2.134665 2.957742 3.650173 2.200559 1.107038 4.739180 4.800033 6.070501 6.145698 7.185155 7.221516 3.877231 3.156612 4.344278 3.107405 2.474661 0.000000 3.316664 2.097150 3.267257 4.456462 2.227953 1.102175 5.301479 5.089848 6.671074 6.316732 7.652131 7.504218 3.746107 4.346417 5.220222 2.471429 2.835096 1.812027 0.000000 4.281742 2.406489 2.907767 2.763506 4.724184 3.769770 2.174188 1.095455 3.431310 2.182553 3.920565 3.447929 3.162127 2.938134 3.823263 5.124702 5.652740 4.027552 4.183199 0.000000 4.765570 5.076637 3.964437 2.747620 6.136637 6.209631 2.177900 3.436287 1.097353 3.914849 2.177142 3.441067 3.992288 3.425375 2.356986 6.579481 6.808153 6.390635 7.116072 4.338003 0.000000 6.606747 4.847732 5.156102 4.740112 7.151904 6.236261 3.450123 2.175054 3.913732 1.096238 3.437078 2.179355 5.077124 5.040003 5.594999 7.413643 8.124234 6.508389 6.506478 2.510847 5.011080 0.000000 6.926898 6.594758 5.816387 4.728941 8.151983 7.952074 3.453285 3.921220 2.178183 3.438492 1.096099 2.179976 5.630511 5.337219 4.711773 8.482645 8.963707 8.183668 8.688216 5.016635 2.503072 4.346227 0.000000 7.656288 6.516943 6.276314 5.471135 8.566246 7.971840 3.946582 3.446911 3.443725 2.183433 2.181479 1.095966 6.061492 5.952763 5.933152 8.830279 9.506901 8.239201 8.454498 4.354615 4.347318 2.514049 2.514753 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:12,10,11,8,9,5,6,4,7,3,1,2/E:(2,3)(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24OOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.7189941 0.4589952 0.4055037 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= 4353 LenP2D= 15153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.01D-03 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 -537.820764340756 -537.875729237525 -0.054964896769 -537.974614248072 -0.098885010547 -537.981003360220 -0.006389112148 -537.984687859441 -0.003684499221 -537.984771026044 -0.000083166603 -537.984785362322 -0.000014336277 -537.984787334883 -0.000001972561 -537.984826038626 -0.000038703743 -537.984826080631 -0.000000042005 -537.984826117446 -0.000000036815 -537.984826142868 -0.000000025422 -537.984826144098 -0.000000001231 -537.984826144145 -0.000000000046 -537.984826144140 0.000000000005 -537.984826144 15 5.352965804765e+02 -2.592070222801e+03 8.501441743234e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109898. IVT= 83638 IEndB= 83638 NGot= 2818572288 MDV= 2763986631 LenX= 2763986631 LenY= 2763965454 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. 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= 5.87D-15 1.33D-09 XBig12= 2.06D+02 7.65D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 4.97D+01 1.66D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 2.66D-01 7.29D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 3.41D-05 6.45D-04. 43 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 8.04D-09 1.00D-05. 3 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 6.55D-13 7.92D-08. 1 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 2.94D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 335 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.935 1.387 109.117 8.912 -0.893 64.932 235.615 1.074 218.722 23.327 -3.396 102.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT672.500S 2017-04-14T21:52:37.000+02:00 -18.77750 -18.77059 -9.99620 -9.95750 -9.95561 -9.91051 -9.90077 -9.90043 -9.89975 -9.89917 -9.89912 -9.89289 -0.98573 -0.89834 -0.77196 -0.72512 -0.68345 -0.66619 -0.62823 -0.57474 -0.55075 -0.53751 -0.51546 -0.46271 -0.45476 -0.44437 -0.41996 -0.40797 -0.39440 -0.38980 -0.36767 -0.36546 -0.36129 -0.35238 -0.33779 -0.30989 -0.30134 -0.29445 -0.29113 -0.27874 -0.22638 -0.21917 -0.21661 -0.20676 -0.03244 -0.03079 0.03785 0.05205 0.08803 0.09437 0.10329 0.11045 0.11352 0.13107 0.13685 0.13708 0.14534 0.15266 0.15596 0.16792 0.17097 0.18179 0.19602 0.20468 0.21041 0.21604 0.23435 0.24864 0.25233 0.26662 0.28074 0.28292 0.28774 0.30228 0.31192 0.32508 0.33597 0.34232 0.35282 0.35465 0.35986 0.37489 0.37627 0.37696 0.39392 0.40935 0.41271 0.41866 0.42650 0.43396 0.45350 0.46221 0.48265 0.50192 0.52182 0.56310 0.58282 0.61672 0.63618 0.65217 0.67348 0.71132 0.76122 0.78139 0.79532 0.84178 0.85220 0.88677 0.90023 0.90308 0.91912 0.93192 0.97352 0.99309 1.00706 1.01427 1.03861 1.05149 1.06450 1.07181 1.13023 1.14524 1.16550 1.19196 1.21344 1.25504 1.29653 1.35359 1.36522 1.49384 1.67808 1.77804 22.30986 22.44651 22.49953 22.55585 22.56221 22.57031 22.64176 22.67635 22.69193 22.78341 41.51096 41.54610 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 H H H H H H H H H H H H -0.271357 -0.287160 0.014286 -0.549913 -0.317071 -0.296256 0.468357 -0.374144 -0.449525 -0.227895 -0.218400 -0.246249 0.228927 0.234069 0.226243 0.211867 0.236655 0.213319 0.226215 0.274727 0.229907 0.223257 0.223804 0.226335 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.271357 -0.287160 0.243213 -0.089600 0.131451 0.143277 0.468357 -0.099417 -0.219618 -0.004638 0.005404 -0.019913 0.00000 6.87863207e-01 1.74186169e-01 -1.50753725e-03 1.48934652e+02 1.38653243e+00 1.09117360e+02 8.91201675e+00 -8.92518629e-01 6.49317881e+01 -7.2155 -2.6014 -0.0005 -0.0003 0.0003 3.6155 19.3876 30.9592 68.5481 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 18.6539 30.7632 68.4507 98.1675 221.3412 261.7355 266.8971 303.3609 405.1585 430.0942 508.9831 578.6038 613.9675 617.5048 667.5142 706.6677 747.8048 752.0316 808.2728 858.9831 859.6951 898.2291 920.5508 927.6828 960.9812 978.7503 981.8511 990.2967 998.5229 1028.4494 1031.0958 1083.0907 1090.9677 1116.5034 1158.9148 1171.1413 1189.8265 1193.5536 1197.7667 1214.2900 1264.6473 1296.1756 1325.1466 1328.6480 1339.9179 1367.7804 1382.1314 1437.4492 1448.5433 1468.8795 1477.7081 1485.3982 1591.7445 1615.5936 2983.5728 2988.0199 2994.9909 2999.3514 3059.7313 3086.5144 3106.2937 3114.8860 3123.7751 3137.2413 3149.8882 3162.2161 3.3515 4.4440 3.9562 4.3752 2.3789 3.8427 4.4289 3.8857 2.8412 2.2176 3.0954 5.3742 2.4861 5.7960 7.0710 1.9391 3.5363 1.7241 4.1961 2.1647 1.3029 3.7910 1.5207 2.6001 2.4010 2.5863 1.4646 5.3230 1.3875 2.4768 3.4923 1.5986 2.1842 2.1197 1.1681 1.0570 1.1526 1.2225 1.2398 2.1039 1.2106 1.3759 1.2375 1.2998 1.2614 1.5400 5.6102 1.5856 1.3459 1.0924 1.0970 2.2856 6.0381 6.0159 1.0714 1.0788 1.0623 1.0651 1.1004 1.1013 1.1014 1.0861 1.0870 1.0925 1.0955 1.1013 0.0007 0.0025 0.0109 0.0248 0.0687 0.1551 0.1859 0.2107 0.2748 0.2417 0.4725 1.0601 0.5522 1.3021 1.8563 0.5705 1.1651 0.5745 1.6151 0.9410 0.5674 1.8021 0.7593 1.3184 1.3064 1.4597 0.8319 3.0756 0.8151 1.5435 2.1876 1.1049 1.5317 1.5569 0.9243 0.8541 0.9614 1.0261 1.0480 1.8278 1.1407 1.3620 1.2803 1.3519 1.3343 1.6974 6.3143 1.9304 1.6638 1.3887 1.4113 2.9713 9.0136 9.2516 5.6190 5.6748 5.6142 5.6456 6.0697 6.1815 6.2617 6.2088 6.2497 6.3355 6.4041 6.4883 7.9576 2.9341 0.9637 0.4698 1.7018 2.6040 1.4500 8.5420 0.1367 1.9766 32.3445 5.0928 2.5301 1.3550 3.4712 47.0078 40.9143 42.8213 3.0965 1.3898 0.4993 24.4788 10.9976 25.3793 1.9285 17.9511 2.6150 0.1707 3.5082 46.1088 66.1103 14.2813 59.0787 56.1252 1.1672 0.5023 9.2718 7.3133 4.0886 0.1757 3.7126 2.8082 3.4636 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