Gaussian 09 GINC-KIMIK2030 CBGUSER 000017262 EM64L-G09RevD.01 22-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 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,7,10,5,6,11,4,9,8,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s8;s7s9;s3s5;s11;s1;s5;s5;s6;s7;s10;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16697.inp" -scrdir="/scratch/" chk=000017262.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 000017262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 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 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 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 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 4 4 4 5 5 5 6 6 7 7 8 9 10 11 12 12 12 13 13 13 8 13 9 25 11 5 6 7 11 14 15 8 16 10 17 9 10 18 12 19 20 21 22 23 24 1.3622 1.4264 1.3623 0.9726 1.2303 1.4912 1.3949 1.395 1.5227 1.0968 1.0968 1.3949 1.0874 1.3948 1.0869 1.3949 1.3949 1.0867 1.5069 1.0935 1.0927 1.0928 1.0946 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 6 4 4 4 11 11 14 4 4 8 4 4 10 1 1 6 2 2 8 7 7 9 3 3 5 11 11 11 19 19 20 1 1 1 22 22 23 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 25 6 7 7 11 14 15 14 15 15 8 16 16 10 17 17 6 9 9 8 10 10 9 18 18 5 12 12 19 20 21 20 21 21 22 23 24 23 24 24 117.0379 109.0068 119.992 120.0067 120.0013 113.9132 110.03 109.8518 107.9645 108.0296 106.7814 119.9912 120.3186 119.6902 120.0064 120.6993 119.2942 119.4608 120.5394 119.9998 120.5299 119.4621 120.008 119.9932 119.2447 120.7621 122.6037 120.867 116.5293 109.7496 109.5388 109.5466 108.8693 108.8924 110.228 110.4913 110.6275 108.2594 110.0871 108.6629 108.6493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 8 25 25 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 14 14 15 15 4 4 16 16 4 4 17 17 1 1 6 6 2 2 8 8 3 3 3 5 5 5 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 8 8 13 13 13 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 6 9 22 23 24 8 10 11 14 15 11 14 15 8 16 8 16 10 17 10 17 3 12 3 12 3 12 1 9 1 9 9 18 9 18 2 10 2 10 7 18 7 18 19 20 21 19 20 21 -90.0391 89.9992 61.5185 -60.6517 -179.5981 -179.9636 0.0909 90.0026 -148.6139 -31.3333 -89.9784 31.4051 148.6856 -179.984 -0.0594 -0.003 179.9217 179.9763 0.1076 -0.0047 -179.8734 2.7192 -177.2738 -119.8044 60.2025 125.0622 -54.9309 -179.9572 0.0048 0.1177 -179.9203 0.0106 -179.9764 179.8812 -0.1059 0.0175 179.9627 -179.944 0.0011 179.9369 -0.0763 -0.0088 179.978 0.5196 119.9938 -118.9877 -179.4872 -60.013 61.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4876 LenP2D= 16742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.91D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00159 0.00284 0.00485 0.00850 0.01483 0.01743 0.02032 0.02152 0.02170 0.02192 0.02217 0.02232 0.02413 0.02917 0.05434 0.05472 0.06184 0.06739 0.07454 0.09445 0.10103 0.10768 0.12861 0.14072 0.15080 0.15811 0.15943 0.16020 0.16109 0.16296 0.16393 0.17088 0.17321 0.19476 0.21132 0.21977 0.22865 0.23366 0.24563 0.24691 0.24834 0.26787 0.29270 0.30318 0.32242 0.32857 0.33951 0.34214 0.34392 0.34458 0.34478 0.34536 0.34738 0.35027 0.35126 0.35522 0.36517 0.38795 0.40051 0.42434 0.45337 0.46444 0.46843 0.50235 0.51928 0.52997 0.59209 0.95712 RFO step: Lambda=-6.82241055D-08. 1 2 0.00098756 0.00000068 0.00000059 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.65169 2.79323 2.66715 1.86944 2.38000 2.88954 2.67219 2.67947 2.91142 2.08698 2.08887 2.67293 2.07027 2.66365 2.06966 2.69289 2.67204 2.07620 2.87716 2.08034 2.09377 2.08788 2.09254 2.08076 2.07986 2.07098 1.92357 2.11559 2.09702 2.07042 1.93160 1.93121 1.91498 1.87459 1.91297 1.89777 2.12846 2.11400 2.04064 2.09665 2.09246 2.09408 2.02589 2.18196 2.07263 2.06720 2.12914 2.08662 2.11115 2.09032 2.08156 2.11137 2.13455 2.03718 1.92932 1.90947 1.93324 1.89761 1.92295 1.86994 1.92625 1.94166 1.82529 1.91721 1.91675 1.93503 -2.41497 0.80682 1.01300 -1.11986 3.07343 3.08681 -0.03220 1.98073 -2.22656 -0.13250 -1.14159 0.93430 3.02836 -3.13904 0.01728 -0.01643 3.13989 3.14118 -0.00280 0.01836 -3.12562 1.76820 -1.36009 -0.34163 2.81326 -2.40056 0.75433 -3.07293 -0.00625 0.05452 3.12120 0.00235 3.12486 -3.13685 -0.01434 -0.03315 3.08642 -3.09257 0.02700 3.09339 -0.02922 -0.02537 3.13521 -0.21547 1.87369 -2.35199 2.91263 -1.28140 0.77611 -0.00008 0.00006 -0.00001 0.00001 0.00004 -0.00004 0.00001 -0.00002 -0.00005 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00006 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 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 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00010 0.00010 -0.00005 0.00000 0.00006 0.00000 0.00000 -0.00003 -0.00023 0.00000 0.00004 0.00006 -0.00001 -0.00004 0.00006 -0.00002 0.00002 0.00001 -0.00005 -0.00002 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00013 0.00007 -0.00016 0.00009 0.00006 0.00008 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00006 -0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00005 -0.00004 0.00000 -0.00003 0.00003 -0.00004 0.00021 -0.00008 0.00008 -0.00006 -0.00011 -0.00002 -0.00004 -0.00003 -0.00001 0.00005 0.00005 -0.00026 -0.00020 -0.00016 -0.00011 -0.00013 -0.00006 -0.00001 0.00031 0.00038 0.00042 0.00026 0.00034 0.00038 -0.00002 -0.00019 0.00003 -0.00015 0.00008 -0.00015 0.00004 -0.00019 0.00057 0.00112 0.00051 0.00106 0.00033 0.00087 0.00000 -0.00005 0.00017 0.00012 -0.00008 -0.00010 0.00015 0.00013 0.00001 -0.00005 0.00006 0.00001 0.00000 0.00002 0.00005 0.00007 0.00061 0.00081 0.00076 0.00006 0.00027 0.00021 -0.00008 0.00011 0.00005 0.00002 0.00005 -0.00009 0.00000 0.00000 -0.00003 0.00005 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00016 -0.00005 -0.00008 0.00009 -0.00001 0.00014 -0.00011 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00004 -0.00006 0.00000 0.00000 0.00000 -0.00011 0.00013 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00004 -0.00004 -0.00004 -0.00017 0.00021 0.00007 0.00015 -0.00016 -0.00004 -0.00002 0.00000 -0.00001 -0.00007 -0.00002 0.00001 0.00003 0.00005 -0.00103 -0.00102 0.00031 0.00034 0.00033 0.00019 0.00023 -0.00026 -0.00025 -0.00036 -0.00010 -0.00008 -0.00020 0.00000 0.00020 -0.00016 0.00004 -0.00019 -0.00005 -0.00003 0.00011 -0.00002 -0.00007 0.00003 -0.00002 0.00008 0.00002 0.00024 0.00023 0.00005 0.00004 0.00014 0.00008 0.00000 -0.00006 -0.00009 -0.00013 -0.00008 -0.00012 -0.00011 -0.00005 -0.00007 -0.00001 0.00041 0.00050 0.00050 0.00047 0.00056 0.00055 -0.00018 0.00022 0.00000 0.00002 0.00011 -0.00009 0.00000 -0.00004 -0.00026 0.00005 0.00007 0.00008 0.00001 -0.00005 0.00006 -0.00004 0.00004 0.00000 -0.00008 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00019 -0.00005 -0.00012 0.00012 0.00000 0.00001 -0.00004 -0.00016 0.00009 0.00006 0.00004 0.00001 0.00009 -0.00009 0.00002 0.00000 -0.00002 -0.00015 0.00019 -0.00004 0.00003 -0.00006 0.00003 -0.00002 0.00010 -0.00008 -0.00005 -0.00020 0.00024 0.00003 0.00036 -0.00024 0.00004 -0.00008 -0.00011 -0.00002 -0.00011 -0.00005 0.00001 0.00008 0.00010 -0.00129 -0.00122 0.00015 0.00023 0.00020 0.00012 0.00022 0.00004 0.00014 0.00006 0.00017 0.00026 0.00018 -0.00002 0.00001 -0.00013 -0.00011 -0.00011 -0.00020 0.00001 -0.00008 0.00056 0.00105 0.00055 0.00104 0.00041 0.00090 0.00024 0.00018 0.00021 0.00016 0.00006 -0.00002 0.00015 0.00007 -0.00009 -0.00018 -0.00001 -0.00010 -0.00011 -0.00003 -0.00002 0.00006 0.00102 0.00132 0.00126 0.00053 0.00082 0.00077 2.65151 2.79345 2.66715 1.86946 2.38011 2.88945 2.67220 2.67943 2.91116 2.08703 2.08894 2.67301 2.07029 2.66360 2.06972 2.69284 2.67208 2.07619 2.87708 2.08034 2.09375 2.08792 2.09252 2.08075 2.07984 2.07117 1.92352 2.11547 2.09714 2.07042 1.93161 1.93117 1.91482 1.87468 1.91304 1.89782 2.12846 2.11408 2.04055 2.09667 2.09246 2.09405 2.02574 2.18215 2.07259 2.06723 2.12908 2.08665 2.11114 2.09042 2.08148 2.11133 2.13436 2.03742 1.92935 1.90983 1.93300 1.89765 1.92287 1.86982 1.92622 1.94155 1.82524 1.91722 1.91682 1.93513 -2.41626 0.80561 1.01315 -1.11963 3.07363 3.08693 -0.03198 1.98078 -2.22643 -0.13244 -1.14143 0.93456 3.02854 -3.13906 0.01729 -0.01657 3.13978 3.14107 -0.00300 0.01837 -3.12570 1.76876 -1.35904 -0.34109 2.81430 -2.40015 0.75523 -3.07269 -0.00607 0.05474 3.12136 0.00241 3.12485 -3.13670 -0.01427 -0.03324 3.08623 -3.09258 0.02690 3.09328 -0.02925 -0.02539 3.13527 -0.21445 1.87501 -2.35073 2.91315 -1.28057 0.77688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000018 0.003694 0.000988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.591965e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 11 12 12 12 13 13 13 8 13 9 25 11 5 6 7 11 14 15 8 16 10 17 9 10 18 12 19 20 21 22 23 24 1.4032 1.4781 1.4114 0.9893 1.2594 1.5291 1.4141 1.4179 1.5407 1.1044 1.1054 1.4145 1.0955 1.4095 1.0952 1.425 1.414 1.0987 1.5225 1.1009 1.108 1.1049 1.1073 1.1011 1.1006 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 9 5 5 6 4 4 4 11 11 14 4 4 8 4 4 10 1 1 6 2 2 8 7 7 9 3 3 5 11 11 11 19 19 20 1 1 1 22 22 23 1 2 4 4 4 5 5 5 5 5 5 6 6 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0.0|-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 13 13 8 8 8 25 25 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 14 14 15 15 4 4 16 16 4 4 17 17 1 1 6 6 2 2 8 8 3 3 3 5 5 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 8 8 13 13 13 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 6 9 22 23 24 8 10 11 14 15 11 14 15 8 16 8 16 10 17 10 17 3 12 3 12 3 12 1 9 1 9 9 18 9 18 2 10 2 10 7 18 7 18 19 20 21 19 20 -138.3677 46.2276 58.0406 -64.1634 176.0946 176.861 -1.8448 113.4875 -127.5726 -7.5919 -65.4084 53.5315 173.5122 -179.854 0.9898 -0.9416 179.9022 179.9762 -0.1606 1.0519 -179.0849 101.3106 -77.9271 -19.5742 161.1881 -137.5421 43.2201 -176.0659 -0.3581 3.124 178.8318 0.1347 179.0414 -179.7285 -0.8217 -1.8996 176.8386 -177.1913 1.5469 177.2381 -1.6741 -1.4537 179.6341 -12.3456 107.3546 -134.7589 166.8812 -73.4186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13215 0.85961 0.93023 0.88747 1.24665 1.09891 1.14521 0.38191 0.24032 0.35246 1.13223 0.85949 0.94675 0.88162 1.09532 1.11622 1.27396 0.32470 0.29503 0.47426 1.13251 0.85917 0.97736 0.85231 1.30513 0.98127 1.09708 0.40353 0.34485 0.22831 1.17430 0.81399 0.75435 0.34114 0.89687 0.91156 0.81381 -0.18568 -0.25575 0.11877 1.17417 0.81406 0.72454 0.70812 0.89370 0.92967 0.90442 0.10694 0.26143 0.17394 1.17432 0.81396 0.75088 0.54057 0.91439 0.92511 0.80639 0.13223 0.22889 0.25387 1.17434 0.81402 0.75168 0.53404 0.92106 0.91991 0.79470 0.15095 0.13643 0.21882 1.17430 0.81393 0.76685 0.27799 0.88523 0.84318 0.86290 -0.00742 -0.04272 0.17160 1.17433 0.81390 0.77422 0.28859 0.78630 0.95705 0.83960 0.02347 0.00684 0.17129 1.17428 0.81408 0.74516 0.52618 0.92421 0.90568 0.82974 0.09062 0.12847 0.26693 1.17466 0.81392 0.79779 0.31977 0.90995 0.68108 0.86244 0.03572 0.14652 0.04166 1.17417 0.81425 0.72988 0.69516 0.88182 0.92678 0.94937 0.14717 0.20642 0.23470 1.17431 0.81433 0.74880 0.67120 0.97276 0.86865 0.81752 0.19263 0.14529 0.12429 0.51171 0.24654 0.51198 0.24748 0.51678 0.22885 0.52078 0.24573 0.51876 0.26329 0.50841 0.23250 0.50952 0.25646 0.50936 0.25588 0.51925 0.26616 0.51797 0.25262 0.51755 0.25096 0.49351 0.15120 2.1046 -1.5323 -0.5946 2.6704 -70.0113 -63.6508 -81.7469 3.1778 -14.0731 -2.4736 1.7917 8.1522 -9.9439 3.1778 -14.0731 -2.4736 41.9540 -14.4391 -4.2550 -27.2324 -17.4953 4.0679 -11.7946 -3.5869 11.5635 -2.7484 -2676.1171 -689.8453 -286.2114 53.0105 -46.1487 18.9088 -18.5276 11.4810 -6.7280 -478.5333 -526.6533 -175.2705 -11.6202 -29.3421 11.3320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,13,7,10,5,6,11,4,9,8,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s8;s7s9;s3s5;s11;s1;s5;s5;s6;s7;s10;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.904134 0.000000 6.911535 7.134828 0.000000 3.710998 4.259096 3.356205 0.000000 4.951070 5.788064 2.440686 1.529081 0.000000 2.390500 3.723884 4.602033 1.414064 2.564910 0.000000 4.240683 3.757425 3.529993 1.417912 2.554702 2.435417 0.000000 1.403213 2.436904 5.694152 2.473299 3.875778 1.414454 2.842336 0.000000 2.508884 1.411398 5.794973 2.848706 4.377777 2.443464 2.456986 1.425013 0.000000 3.771936 2.471024 4.847898 2.450241 3.851016 2.803085 1.409542 2.453112 1.413981 0.000000 5.884282 6.507111 1.259440 2.524884 1.540656 3.578046 3.141210 4.774583 5.127391 4.438875 0.000000 5.868371 6.826969 2.440001 3.275354 2.607917 3.857946 4.049002 4.976727 5.525518 5.114662 1.522529 0.000000 1.478115 2.904747 7.889273 4.868899 6.168230 3.637789 5.186689 2.478558 3.087667 4.452729 6.893951 6.686119 0.000000 5.662912 6.256867 2.545278 2.179178 1.104380 3.329334 2.825904 4.544997 4.876053 4.170011 2.147382 3.493466 6.947471 0.000000 4.874451 6.244896 3.234450 2.168088 1.105384 2.644465 3.457681 4.056404 4.866050 4.616263 2.176776 2.758609 6.149482 1.796025 0.000000 2.543813 4.579705 4.989326 2.191177 2.797386 1.095542 3.440458 2.145703 3.419663 3.898111 3.827989 3.873650 3.828877 3.623704 2.419613 0.000000 5.335634 4.642175 3.015814 2.181212 2.756999 3.431447 1.095216 3.937517 3.446147 2.174674 3.035684 4.181563 6.260204 2.732057 3.818835 4.354949 0.000000 4.673530 2.709505 5.360303 3.444376 4.728589 3.901744 2.175221 3.445991 2.173769 1.098676 5.169588 5.908557 5.166899 4.913822 5.586940 4.996702 2.502347 0.000000 6.685287 7.386166 2.591846 4.120579 3.533803 4.772916 4.633691 5.762131 6.150038 5.635307 2.169394 1.100867 7.358810 4.306373 3.819122 4.883394 4.610043 6.294510 0.000000 6.275534 7.599981 3.075919 3.896431 2.973041 4.316935 4.885163 5.543267 6.285448 5.988075 2.160234 1.107977 7.159138 3.797130 2.727986 4.056826 5.055113 6.851135 1.795175 0.000000 4.945733 6.029120 3.231593 2.949880 2.780015 3.186544 3.780904 4.157711 4.797590 4.619247 2.175239 1.104858 5.660070 3.829374 2.859600 3.197872 4.177456 5.481765 1.808776 1.780404 0.000000 2.133124 3.292212 7.592478 4.880862 6.114755 3.748405 5.195564 2.770221 3.330341 4.542137 6.603819 6.202046 1.107327 6.999539 6.127468 3.939453 6.222022 5.245191 6.759266 6.712400 5.127263 0.000000 2.139377 2.251774 8.298528 5.253715 6.674159 4.176473 5.292965 2.823309 2.926454 4.306146 7.410593 7.341311 1.101093 7.360350 6.797490 4.580259 6.326004 4.822303 7.963596 7.919795 6.348767 1.807356 0.000000 2.053118 3.875531 8.734069 5.685250 6.882965 4.353165 6.147200 3.341208 4.104763 5.482299 7.670913 7.384406 1.100615 7.667322 6.714338 4.307565 7.234924 6.220061 8.101191 7.731576 6.349138 1.806669 1.813062 0.000000 3.880587 0.989263 7.320030 4.705296 6.212300 4.424142 3.918300 3.266322 1.983808 2.517146 6.847545 7.277036 3.850937 6.578596 6.800265 5.369246 4.629035 2.329167 7.750827 8.128856 6.557188 4.154757 3.104915 4.814145 0.000000 1.5729591 0.4134015 0.3605545 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4879 LenP2D= 16715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.12D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.839846357163 -612.859903330679 -0.020056973516 -613.046786688752 -0.186883358073 -613.038736363269 0.008050325483 -613.103434171451 -0.064697808181 -613.113091510161 -0.009657338711 -613.113675674789 -0.000584164628 -613.113751868556 -0.000076193767 -613.113755316092 -0.000003447536 -613.113812618489 -0.000057302398 -613.113812741440 -0.000000122950 -613.113812779221 -0.000000037782 -613.113812832916 -0.000000053694 -613.113812841119 -0.000000008204 -613.113812841762 -0.000000000642 -613.113812841797 -0.000000000035 -613.113812841790 0.000000000007 -613.113812842 17 6.111232608733e+02 -2.979040786876e+03 9.818597656192e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.28016521e-01 -6.02863724e-01 -2.33929499e-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 25 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.024024172 0.012809441 -0.028109368 -0.031070849 0.014632414 0.002633263 -0.016568119 0.005493316 0.036709828 0.010472822 -0.000133722 -0.005577114 0.001249176 0.000316535 -0.003119677 0.001325390 -0.000850354 -0.000015495 -0.000650068 -0.008052469 0.002862478 0.011390412 0.002178173 0.001804743 0.011437480 -0.012772917 0.001737822 0.009876371 -0.006567446 -0.000395582 0.011560587 -0.002197149 -0.019503178 0.001963789 0.001165552 0.003374510 -0.004160104 0.008815979 0.011869840 0.005667690 -0.004789022 -0.003714386 0.004065839 0.003526958 -0.006328240 -0.000900854 0.005549102 -0.001985685 0.004932885 -0.003657218 0.000411919 -0.004199761 -0.006713370 0.002943495 0.002341322 0.001654002 0.004124505 0.005787017 -0.004630803 -0.006516516 0.003665552 0.003221838 -0.008373045 0.007988804 0.004449138 0.004877070 -0.002067164 -0.002879818 0.008606482 -0.003816766 0.002276521 -0.003852788 -0.006267276 -0.012844682 0.005535119 0.036709828 0.009597172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.131553781266 -613.131593926760 -0.000040145494 -613.131592982139 0.000000944621 -613.131594319868 -0.000001337728 -613.131594381950 -0.000000062083 -613.131594391468 -0.000000009517 -613.131594391780 -0.000000000313 -613.131594391838 -0.000000000057 -613.131594391841 -0.000000000004 -613.131594392 9 6.101903416732e+02 -2.952574326377e+03 9.690714363155e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.803680 -18.782910 -18.756725 -9.993440 -9.975104 -9.966501 -9.937021 -9.922887 -9.917420 -9.910809 -9.908497 -9.908424 -9.899920 -0.982230 -0.953396 -0.951984 -0.785051 -0.720222 -0.689103 -0.675420 -0.633777 -0.625978 -0.572599 -0.536412 -0.501645 -0.478770 -0.456008 -0.443996 -0.421165 -0.408189 -0.403176 -0.399406 -0.390642 -0.388169 -0.374121 -0.360124 -0.353869 -0.339940 -0.334656 -0.324231 -0.318637 -0.303697 -0.299212 -0.282799 -0.250097 -0.219947 -0.199438 -0.187198 -0.068132 -0.040236 -0.028966 0.017119 0.050239 0.078551 0.088574 0.094134 0.115729 0.118891 0.127091 0.135863 0.141839 0.146705 0.158144 0.165218 0.171895 0.176455 0.186191 0.189303 0.193147 0.205899 0.220193 0.227765 0.231349 0.240666 0.260154 0.267298 0.268856 0.290227 0.296419 0.314816 0.325011 0.329183 0.333312 0.342978 0.363190 0.364320 0.372513 0.382887 0.397623 0.403901 0.406909 0.415944 0.428009 0.439246 0.454785 0.460478 0.486891 0.500000 0.506458 0.515079 0.541947 0.561711 0.577647 0.605420 0.627279 0.646379 0.679805 0.692858 0.699174 0.730258 0.772583 0.776235 0.812164 0.827467 0.838487 0.849549 0.886883 0.901105 0.921608 0.929599 0.941319 0.981770 0.998117 1.012114 1.030202 1.052541 1.080508 1.086562 1.096055 1.116303 1.129800 1.142603 1.166965 1.204797 1.215042 1.295752 1.359106 1.431038 1.644846 1.721279 1.746925 22.266968 22.445474 22.521300 22.537268 22.577108 22.609271 22.628006 22.656216 22.693518 22.776063 41.509938 41.528096 41.557167 29.117005 29.117240 29.117177 15.957645 15.956381 15.956374 15.958545 15.956157 15.954630 15.955006 15.954500 15.954030 15.954845 2.539258 2.587875 2.642305 1.556756 1.595362 1.671637 1.593753 1.583759 1.647137 1.510570 1.732486 1.521923 1.675762 1.514339 1.424371 1.321261 1.272459 1.235174 1.358793 1.246277 1.292815 1.444609 1.333089 1.593333 1.274160 1.726001 1.448833 2.010260 1.783229 1.747653 1.618070 1.944804 1.646937 2.181072 1.909511 1.986619 1.512190 1.741018 1.599423 1.904457 1.571554 1.162150 1.696450 1.220992 1.203505 1.092249 1.349953 1.296791 1.524690 1.555873 1.304902 1.429439 1.143601 1.126661 1.552325 1.560188 1.527889 1.230496 1.283250 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13232 0.85942 0.94204 0.90580 1.18346 1.11236 1.13370 0.33720 0.30843 0.37694 1.13230 0.85946 0.94598 0.90284 1.07952 1.15456 1.22200 0.34850 0.37031 0.43746 1.13256 0.85914 0.97881 0.86011 1.07823 1.15008 1.13474 0.34421 0.29265 0.37930 1.17439 0.81405 0.75278 0.38794 0.86625 0.88563 0.83140 -0.09159 -0.19288 0.05041 1.17423 0.81413 0.72361 0.71808 0.86186 0.95188 0.88362 0.08389 0.27363 0.14660 1.17436 0.81400 0.74829 0.56982 0.88165 0.90313 0.84130 0.16800 0.20602 0.25234 1.17436 0.81407 0.74909 0.55974 0.89852 0.89997 0.82175 0.12643 0.17833 0.16275 1.17440 0.81400 0.76756 0.32302 0.87441 0.80756 0.86278 -0.01217 0.03274 0.11903 1.17441 0.81398 0.76850 0.33459 0.76620 0.92188 0.85201 0.01720 0.04302 0.13891 1.17433 0.81412 0.74491 0.53852 0.90186 0.88213 0.84939 0.08368 0.12528 0.23717 1.17474 0.81389 0.79975 0.34769 0.76212 0.87557 0.77836 0.09801 0.02406 0.09686 1.17420 0.81430 0.72777 0.70459 0.93225 0.88186 0.92298 0.21657 0.17055 0.21839 1.17437 0.81432 0.74904 0.68900 0.88752 0.90574 0.83446 0.16304 0.16504 0.13687 0.50723 0.23969 0.51020 0.27697 0.51183 0.22788 0.51335 0.22806 0.51271 0.27174 0.50585 0.24031 0.50251 0.25988 0.50459 0.24576 0.51277 0.27710 0.50904 0.22568 0.51419 0.25600 0.48236 0.15669 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.291664 -0.452924 -0.209819 0.521606 -0.631542 -0.558909 -0.385009 0.236660 0.169290 -0.351378 0.228939 -0.763458 -0.519413 0.253081 0.212830 0.260285 0.258595 0.215545 0.253834 0.237615 0.249656 0.210138 0.265284 0.229811 0.360946 0.00000 -7.71049679e-01 4.98328865e-01 5.38705976e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9598 1.2666 1.3693 2.7056 -82.2546 -72.5878 -74.7605 13.1398 -11.2718 -1.4585 -5.7203 3.9465 1.7738 13.1398 -11.2718 -1.4585 -125.8427 23.0277 18.7038 -55.3662 51.5229 11.6424 -17.4837 -0.1841 17.1995 8.3810 -3003.5071 -796.6384 -328.9984 469.7947 32.8807 254.2805 16.6532 102.9706 22.6518 -604.8025 -487.6621 -181.1901 1.5558 2.7243 107.4308 0 -613.1315944 8.031E-9 3.349E-5 -4.2529004,2.9341414,1.3187591,9.7690851,-8.3803176,-1.0843605 C01 [X(C10H12O3)] -0.7710497 0.4983289 0.538706 @ 0.000091378 -0.000097850 -0.000032429 -0.000004057 0.000026384 -0.000009550 0.000011850 -0.000023058 0.000037455 0.000036330 -0.000057736 -0.000009910 -0.000005160 -0.000000786 0.000082175 0.000028377 0.000009598 -0.000022473 -0.000020691 0.000063071 -0.000010861 -0.000084969 0.000014136 0.000043541 0.000018830 0.000051274 -0.000012469 0.000025876 -0.000042587 0.000012346 -0.000055662 0.000082237 -0.000092625 0.000015082 -0.000039193 -0.000004559 -0.000041206 0.000045600 0.000038112 -0.000005119 -0.000022516 -0.000014326 -0.000007189 0.000022539 -0.000014330 -0.000005324 0.000011225 0.000001313 0.000006883 -0.000020321 0.000000560 -0.000004906 0.000004437 -0.000001747 0.000006873 0.000012481 0.000004359 0.000005371 0.000018158 0.000013130 -0.000009182 -0.000010205 -0.000006165 -0.000008211 -0.000001539 -0.000004682 0.000003704 -0.000018692 -0.000002743 -0.000007368 -0.000006100 0.000006455 0.000008491 -0.000020556 -0.000000576 168.10519999999997 AuxInfo=1/0/N:12,13,7,10,5,6,11,4,9,8,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s8;s7s9;s3s5;s11;s1;s5;s5;s6;s7;s10;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000017262 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,7,10,5,6,11,4,9,8,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s8;s7s9;s3s5;s11;s1;s5;s5;s6;s7;s10;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25429.inp" -scrdir="/scratch/" chk=000017262-Freq.chk nprocshared=8 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 000017262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 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 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 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 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| 0.000114 0.000033 0.064731 0.022231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.796808e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 760.1809436168 154 360 154 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,13,7,10,5,6,11,4,9,8,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s8;s7s9;s3s5;s11;s1;s5;s5;s6;s7;s10;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.904134 0.000000 6.911535 7.134828 0.000000 3.710998 4.259096 3.356205 0.000000 4.951070 5.788064 2.440686 1.529081 0.000000 2.390501 3.723884 4.602033 1.414064 2.564910 0.000000 4.240684 3.757425 3.529992 1.417913 2.554702 2.435417 0.000000 1.403213 2.436904 5.694152 2.473299 3.875778 1.414454 2.842337 0.000000 2.508884 1.411398 5.794973 2.848706 4.377777 2.443464 2.456986 1.425014 0.000000 3.771937 2.471025 4.847897 2.450242 3.851016 2.803085 1.409542 2.453113 1.413981 0.000000 5.884283 6.507111 1.259440 2.524885 1.540655 3.578046 3.141211 4.774583 5.127391 4.438875 0.000000 5.868371 6.826969 2.440002 3.275354 2.607917 3.857946 4.049002 4.976727 5.525517 5.114662 1.522529 0.000000 1.478114 2.904747 7.889273 4.868899 6.168230 3.637788 5.186689 2.478558 3.087667 4.452729 6.893951 6.686118 0.000000 5.662912 6.256867 2.545277 2.179177 1.104379 3.329334 2.825904 4.544998 4.876053 4.170011 2.147381 3.493465 6.947471 0.000000 4.874451 6.244896 3.234450 2.168088 1.105385 2.644465 3.457681 4.056404 4.866050 4.616264 2.176776 2.758610 6.149482 1.796025 0.000000 2.543814 4.579704 4.989326 2.191176 2.797386 1.095542 3.440458 2.145703 3.419663 3.898111 3.827989 3.873650 3.828877 3.623703 2.419612 0.000000 5.335634 4.642175 3.015813 2.181212 2.756998 3.431446 1.095216 3.937518 3.446147 2.174674 3.035685 4.181562 6.260204 2.732056 3.818835 4.354949 0.000000 4.673530 2.709506 5.360302 3.444376 4.728589 3.901744 2.175221 3.445992 2.173769 1.098676 5.169588 5.908556 5.166899 4.913822 5.586940 4.996702 2.502347 0.000000 6.685288 7.386166 2.591846 4.120579 3.533803 4.772916 4.633691 5.762132 6.150037 5.635307 2.169394 1.100868 7.358810 4.306373 3.819123 4.883394 4.610043 6.294510 0.000000 6.275534 7.599981 3.075920 3.896432 2.973042 4.316935 4.885163 5.543267 6.285448 5.988075 2.160235 1.107978 7.159138 3.797129 2.727987 4.056826 5.055113 6.851135 1.795176 0.000000 4.945733 6.029120 3.231592 2.949880 2.780015 3.186543 3.780904 4.157711 4.797589 4.619247 2.175238 1.104857 5.660070 3.829373 2.859600 3.197871 4.177456 5.481764 1.808777 1.780404 0.000000 2.133124 3.292213 7.592478 4.880862 6.114755 3.748405 5.195565 2.770222 3.330342 4.542138 6.603819 6.202046 1.107327 6.999540 6.127469 3.939453 6.222022 5.245192 6.759267 6.712400 5.127263 0.000000 2.139377 2.251774 8.298528 5.253715 6.674159 4.176473 5.292965 2.823309 2.926455 4.306147 7.410593 7.341311 1.101093 7.360350 6.797490 4.580259 6.326005 4.822303 7.963596 7.919795 6.348767 1.807355 0.000000 2.053118 3.875531 8.734069 5.685249 6.882965 4.353165 6.147200 3.341207 4.104763 5.482299 7.670913 7.384406 1.100615 7.667321 6.714338 4.307565 7.234924 6.220061 8.101191 7.731576 6.349138 1.806669 1.813062 0.000000 3.880587 0.989263 7.320029 4.705295 6.212300 4.424142 3.918300 3.266321 1.983807 2.517146 6.847545 7.277035 3.850936 6.578595 6.800265 5.369245 4.629035 2.329167 7.750827 8.128856 6.557187 4.154757 3.104916 4.814145 0.000000 C10H12O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,13,7,10,5,6,11,4,9,8,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s8;s7s9;s3s5;s11;s1;s5;s5;s6;s7;s10;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5729589 0.4134015 0.3605545 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= 5253 NPrTT= 26874 LenC2= 4879 LenP2D= 16715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.12D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.879293229211 -612.883884955511 -0.004591726300 -613.055472664469 -0.171587708958 -613.075457229109 -0.019984564640 -613.127552872010 -0.052095642901 -613.131292780734 -0.003739908724 -613.131546625828 -0.000253845094 -613.131599328621 -0.000052702793 -613.131603302159 -0.000003973538 -613.131583941616 0.000019360542 -613.131583965862 -0.000000024246 -613.131584159538 -0.000000193676 -613.131584245400 -0.000000085862 -613.131584264950 -0.000000019551 -613.131584265658 -0.000000000707 -613.131584265656 0.000000000002 -613.131584265666 -0.000000000010 -613.131584266 17 6.101904558977e+02 -2.952574548214e+03 9.690715644341e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182100. IVT= 92160 IEndB= 92160 NGot= 2818572288 MDV= 2747252049 LenX= 2747252049 LenY= 2747227892 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 3.16D+02 7.36D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 9.50D+01 1.55D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 3.58D-01 5.96D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 1.81D-04 1.15D-03. 50 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.31D-08 1.24D-05. 4 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 1.00D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 7.25D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.73D-15 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.143 -6.847 120.956 8.238 7.598 74.921 288.275 -29.425 239.997 19.909 32.840 120.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT737S 2017-04-22T20:10:18.000+02:00 -18.80368 -18.78291 -18.75671 -9.99343 -9.97510 -9.96650 -9.93702 -9.92289 -9.91742 -9.91081 -9.90850 -9.90842 -9.89992 -0.98223 -0.95340 -0.95198 -0.78506 -0.72022 -0.68910 -0.67542 -0.63378 -0.62598 -0.57260 -0.53641 -0.50165 -0.47877 -0.45601 -0.44400 -0.42117 -0.40818 -0.40317 -0.39940 -0.39064 -0.38817 -0.37412 -0.36012 -0.35387 -0.33994 -0.33465 -0.32423 -0.31864 -0.30369 -0.29921 -0.28280 -0.25010 -0.21995 -0.19943 -0.18720 -0.06813 -0.04024 -0.02897 0.01713 0.05023 0.07856 0.08857 0.09413 0.11573 0.11889 0.12708 0.13587 0.14184 0.14671 0.15815 0.16522 0.17189 0.17646 0.18617 0.18930 0.19316 0.20589 0.22017 0.22774 0.23135 0.24070 0.26017 0.26732 0.26883 0.29031 0.29642 0.31482 0.32506 0.32917 0.33332 0.34298 0.36318 0.36431 0.37252 0.38292 0.39764 0.40394 0.40698 0.41595 0.42799 0.43922 0.45481 0.46047 0.48687 0.50001 0.50644 0.51508 0.54194 0.56171 0.57764 0.60544 0.62730 0.64641 0.67981 0.69288 0.69919 0.73027 0.77259 0.77626 0.81220 0.82747 0.83845 0.84955 0.88689 0.90110 0.92161 0.92961 0.94132 0.98176 0.99813 1.01215 1.03022 1.05254 1.08049 1.08658 1.09608 1.11633 1.12985 1.14261 1.16698 1.20480 1.21506 1.29576 1.35909 1.43105 1.64483 1.72128 1.74692 22.26697 22.44548 22.52131 22.53727 22.57711 22.60927 22.62801 22.65622 22.69352 22.77606 41.50994 41.52811 41.55717 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.291635 -0.452963 -0.209819 0.521588 -0.631512 -0.558896 -0.385018 0.236558 0.169536 -0.351562 0.228954 -0.763459 -0.519395 0.253048 0.212806 0.260339 0.258568 0.215594 0.253836 0.237624 0.249661 0.210132 0.265271 0.229811 0.360933 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.291635 -0.092030 -0.209819 0.521588 -0.165658 -0.298557 -0.126450 0.236558 0.169536 -0.135968 0.228954 -0.022338 0.185819 0.00000 9.08535490e-01 -1.63205890e-01 5.30201316e-01 1.62143039e+02 -6.84659563e+00 1.20956323e+02 8.23842790e+00 7.59817835e+00 7.49212121e+01 -7.0268 -1.9648 -0.0005 -0.0003 -0.0003 11.3252 25.3782 37.4487 51.7377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2034 37.4354 51.6955 73.8428 119.3263 123.2076 149.7489 205.2375 234.9788 283.0794 315.9274 330.2666 350.6079 383.5893 414.4197 448.1566 462.2503 510.6097 557.3180 585.4317 637.5124 703.9754 723.0472 752.8478 784.7211 806.4933 869.9570 892.0613 896.7262 929.4694 986.5744 1014.4141 1018.3633 1078.6804 1114.0002 1134.8628 1150.6287 1160.3468 1165.0566 1225.5881 1236.3573 1263.3330 1269.8619 1287.9477 1367.0748 1390.8842 1410.0094 1441.4616 1442.9550 1454.4266 1455.2040 1455.9481 1479.6552 1499.1647 1595.8181 1612.9176 1634.6422 2976.7013 2980.4371 3006.1743 3067.1491 3075.1557 3087.8849 3107.7324 3123.1881 3130.6767 3146.6786 3153.1342 3580.8462 4.2567 4.2799 2.0016 5.0435 1.0675 1.8403 2.6780 3.4627 4.3316 4.4584 3.2067 1.3115 3.3360 2.3855 4.9005 4.1029 3.2989 3.5335 3.7250 4.2531 4.2147 5.2229 4.1368 3.8576 2.5573 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