Gaussian 09 GINC-KIMIK2102 CBGUSER 000162070 EM64L-G09RevD.01 4-Sep-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 128.08440000000002 0 1 AuxInfo=1/0/N:7,10,6,4,9,5,3,8,2,1/CRV:2.3,5.3,8.3,9.1/rA:24OO1CCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s1s2;s8;s9;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12311.inp" -scrdir="/scratch/" chk=000162070.chk nprocshared=8 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 000162070 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 5 8 8 4 5 6 11 7 12 13 14 15 16 17 18 19 20 21 9 10 22 23 24 1.4206 1.3649 1.2209 1.5409 1.5346 1.5329 1.0978 1.522 1.0972 1.0969 1.0955 1.0976 1.0952 1.0952 1.0954 1.0938 1.0944 1.095 1.4775 1.3361 1.0842 1.0849 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 6 3 3 3 7 7 12 1 1 1 3 3 14 3 3 3 16 16 17 4 4 4 19 19 20 1 1 2 8 8 10 9 9 23 1 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 7 7 7 8 8 8 9 9 9 10 10 10 8 5 6 11 6 11 11 7 12 13 12 13 13 3 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 9 9 10 22 22 23 24 24 115.8621 113.3246 109.251 108.1744 110.3103 107.7175 107.8911 113.5439 108.9241 110.3446 108.2185 108.9752 106.5792 110.8347 109.907 108.7469 110.7447 108.9421 107.5796 111.763 110.783 110.6159 108.118 107.795 107.6096 111.6163 111.1206 109.9515 108.6446 107.3692 107.9964 126.5919 108.0416 125.3665 120.0563 119.139 120.8047 120.008 122.5223 117.4698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 5 5 6 6 6 11 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 1 1 2 2 8 8 22 22 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 5 5 5 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 3 14 15 2 9 7 12 13 7 12 13 7 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 22 10 22 23 24 23 24 179.9961 -57.2601 60.2642 -0.0036 -179.9167 59.5888 -179.7537 -63.0844 -176.978 -56.3205 60.3488 -59.7753 60.8822 177.5514 63.5215 -58.7352 -176.8635 -59.3282 178.4151 60.2867 -176.8527 60.8906 -57.2378 -60.1187 179.2402 59.9982 65.0826 -55.5586 -174.8005 -177.5001 61.8588 -57.3832 -68.2974 53.1498 172.66 170.6483 -67.9045 51.6057 55.1278 176.575 -63.9148 179.9764 -0.0375 0.0619 -179.9519 179.9951 -0.0116 0.0091 -179.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 122 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3729 LenP2D= 12933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.02D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00140 0.00306 0.00365 0.00415 0.01064 0.02053 0.02164 0.02915 0.02936 0.03393 0.03447 0.04776 0.04841 0.04935 0.05076 0.05388 0.05481 0.05519 0.05567 0.05604 0.05964 0.08716 0.10991 0.12394 0.13696 0.15503 0.15919 0.15976 0.16000 0.16002 0.16026 0.16068 0.16089 0.16331 0.17324 0.17646 0.20746 0.22264 0.22734 0.23700 0.24770 0.25862 0.28939 0.29681 0.29779 0.30788 0.32499 0.33948 0.34026 0.34064 0.34173 0.34224 0.34241 0.34276 0.34316 0.34462 0.34523 0.35173 0.35456 0.35467 0.36999 0.43152 0.50797 0.60759 0.89410 RFO step: Lambda=-7.83265016D-09. 1 2 3 0.00132403 0.00000140 0.00000000 0.00000114 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.82330 2.64357 2.37409 2.93552 2.90240 2.92390 2.10228 2.91861 2.09434 2.09196 2.08786 2.08976 2.08747 2.09039 2.08874 2.08862 2.09173 2.08885 2.81020 2.56629 2.06925 2.06908 2.07190 2.02473 1.96919 1.94017 1.88088 1.93995 1.83673 1.89143 2.00030 1.88219 1.89629 1.90352 1.91560 1.86066 1.88373 1.88644 1.88744 1.96672 1.95046 1.88659 1.92975 1.94529 1.93226 1.88326 1.88756 1.88371 1.95328 1.94156 1.93383 1.88224 1.87080 1.87881 2.15191 1.91877 2.21251 2.11481 2.03208 2.13629 2.12236 2.09943 2.06139 3.09957 -1.05177 0.98669 0.00114 -3.13999 1.08493 -3.07494 -1.06460 -3.00535 -0.88204 1.12830 -0.93511 1.18820 -3.08464 1.07455 -1.00705 -3.13551 -1.11847 3.08312 0.95466 3.12084 1.03924 -1.08922 -1.08729 3.10120 1.00427 1.12179 -0.97290 -3.06983 3.13201 1.03732 -1.05961 -1.13298 0.97388 3.06322 3.03859 -1.13773 0.95161 1.00614 3.11300 -1.08084 3.13919 -0.00179 -0.00193 3.14028 -3.14093 0.00011 0.00002 3.14105 0.00003 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00009 -0.00013 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00002 -0.00005 -0.00004 0.00003 0.00003 0.00004 -0.00006 0.00002 0.00005 -0.00006 0.00001 -0.00001 -0.00004 0.00008 -0.00006 -0.00001 0.00006 0.00001 0.00001 0.00007 0.00002 -0.00006 -0.00005 -0.00003 0.00008 -0.00001 0.00003 -0.00003 -0.00005 0.00005 -0.00006 0.00001 0.00004 0.00004 -0.00007 -0.00005 0.00004 0.00001 -0.00158 -0.00169 -0.00160 0.00003 0.00003 -0.00136 -0.00131 -0.00131 -0.00138 -0.00133 -0.00133 -0.00139 -0.00134 -0.00135 -0.00034 -0.00024 -0.00027 -0.00033 -0.00023 -0.00025 -0.00036 -0.00026 -0.00028 -0.00058 -0.00062 -0.00061 -0.00055 -0.00059 -0.00058 -0.00052 -0.00056 -0.00055 -0.00133 -0.00125 -0.00127 -0.00132 -0.00124 -0.00126 -0.00133 -0.00125 -0.00127 0.00005 0.00003 0.00005 0.00003 -0.00002 0.00001 0.00000 0.00003 0.00008 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00004 -0.00005 0.00001 0.00005 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00014 -0.00014 -0.00017 -0.00001 -0.00002 -0.00016 -0.00013 -0.00012 -0.00013 -0.00010 -0.00010 -0.00017 -0.00013 -0.00013 -0.00002 0.00001 -0.00005 -0.00003 0.00000 -0.00006 -0.00001 0.00002 -0.00004 0.00003 0.00004 0.00002 0.00006 0.00007 0.00006 0.00004 0.00005 0.00004 -0.00015 -0.00016 -0.00016 -0.00018 -0.00019 -0.00019 -0.00018 -0.00020 -0.00020 -0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00004 0.00003 -0.00006 0.00012 0.00007 -0.00010 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00008 -0.00003 -0.00005 -0.00002 0.00002 0.00000 0.00006 -0.00005 -0.00001 0.00006 -0.00009 0.00003 0.00000 -0.00008 0.00003 -0.00005 0.00003 0.00007 -0.00002 0.00002 0.00004 0.00003 -0.00003 -0.00003 -0.00004 0.00007 -0.00002 0.00003 -0.00001 -0.00004 0.00004 -0.00005 0.00002 0.00002 0.00004 -0.00006 -0.00003 0.00005 -0.00002 -0.00172 -0.00183 -0.00177 0.00002 0.00001 -0.00152 -0.00144 -0.00144 -0.00151 -0.00143 -0.00143 -0.00156 -0.00147 -0.00147 -0.00036 -0.00023 -0.00031 -0.00037 -0.00024 -0.00032 -0.00037 -0.00024 -0.00032 -0.00055 -0.00059 -0.00058 -0.00048 -0.00052 -0.00052 -0.00048 -0.00051 -0.00051 -0.00147 -0.00141 -0.00143 -0.00150 -0.00143 -0.00145 -0.00151 -0.00145 -0.00146 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00002 0.00003 -0.00003 2.82342 2.64364 2.37400 2.93553 2.90239 2.92390 2.10227 2.91861 2.09434 2.09195 2.08786 2.08975 2.08746 2.09040 2.08875 2.08861 2.09173 2.08886 2.81026 2.56630 2.06925 2.06908 2.07190 2.02471 1.96927 1.94014 1.88083 1.93993 1.83675 1.89144 2.00037 1.88214 1.89629 1.90359 1.91551 1.86068 1.88373 1.88636 1.88746 1.96666 1.95049 1.88667 1.92973 1.94530 1.93229 1.88329 1.88753 1.88368 1.95324 1.94163 1.93381 1.88227 1.87079 1.87877 2.15194 1.91872 2.21252 2.11483 2.03211 2.13624 2.12232 2.09949 2.06137 3.09785 -1.05360 0.98492 0.00116 -3.13998 1.08341 -3.07638 -1.06604 -3.00686 -0.88347 1.12687 -0.93667 1.18673 -3.08612 1.07419 -1.00728 -3.13582 -1.11883 3.08289 0.95434 3.12047 1.03900 -1.08954 -1.08784 3.10062 1.00368 1.12131 -0.97342 -3.07035 3.13154 1.03681 -1.06012 -1.13446 0.97247 3.06179 3.03710 -1.13916 0.95016 1.00463 3.11156 -1.08231 3.13922 -0.00175 -0.00190 3.14031 -3.14090 0.00008 0.00005 3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.005873 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.186174e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 5 8 8 4 5 6 11 7 12 13 14 15 16 17 18 19 20 21 9 10 22 23 24 1.494 1.3989 1.2563 1.5534 1.5359 1.5473 1.1125 1.5445 1.1083 1.107 1.1049 1.1059 1.1046 1.1062 1.1053 1.1053 1.1069 1.1054 1.4871 1.358 1.095 1.0949 1.0964 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 4 5 5 6 3 3 3 7 7 12 1 1 1 3 3 14 3 3 3 16 16 17 4 4 4 19 19 20 1 1 2 8 8 10 9 9 23 1 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 7 7 7 8 8 8 9 9 9 10 10 10 8 5 6 11 6 11 11 7 12 13 12 13 13 3 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 9 9 10 22 22 23 24 24 116.0082 112.8262 111.1633 107.7663 111.1511 105.2371 108.3712 114.6089 107.8417 108.6496 109.0639 109.7558 106.6078 107.9299 108.0848 108.1421 112.6846 111.7529 108.0937 110.5666 111.4566 110.7102 107.9031 108.1494 107.9285 111.9145 111.243 110.8005 107.8441 107.1887 107.6478 123.2951 109.9377 126.7673 121.1699 116.4294 122.4006 121.6021 120.2887 118.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 5 5 6 6 6 11 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 1 1 2 2 8 8 22 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 5 5 5 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 3 14 15 2 9 7 12 13 7 12 13 7 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 22 10 22 23 24 23 177.5924 -60.262 56.5333 0.0655 -179.9083 62.1621 -176.1813 -60.9971 -172.1938 -50.5373 64.647 -53.5779 68.0787 -176.7371 61.5672 -57.6995 -179.6514 -64.0834 176.6499 54.698 178.8107 59.544 -62.4078 -62.2973 177.6858 57.5402 64.2741 -55.7428 -175.8884 179.4512 59.4343 -60.7113 -64.9152 55.7992 175.5096 174.0984 -65.1871 54.5232 57.6475 178.362 -61.9276 179.8622 -0.1028 -0.1104 179.9246 -179.962 0.0061 0.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:7,10,6,4,9,5,3,8,2,1/CRV:2.3,5.3,8.3,9.1/rA:24OO1CCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s1s2;s8;s9;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310928 0.000000 2.433887 4.244239 0.000000 3.018603 4.985128 1.540896 0.000000 1.420594 2.728729 1.534589 2.569403 0.000000 2.914962 4.905025 1.532909 2.506340 2.517502 0.000000 3.675056 5.134172 2.562095 1.521968 3.088692 3.888327 0.000000 1.364947 1.220879 3.694818 4.283483 2.360680 4.182841 4.669227 0.000000 2.301127 2.400336 4.718443 5.055198 3.628177 4.934154 5.546862 1.477480 0.000000 3.553210 2.857849 5.987084 6.340629 4.777496 6.221740 6.702804 2.438348 1.336103 0.000000 3.356235 4.811254 1.097753 2.152819 2.141343 2.142145 2.788513 4.488922 5.656020 6.873364 0.000000 3.995590 6.033258 2.162157 1.097229 3.501432 2.697418 2.136467 5.308859 6.017891 7.326982 2.474941 0.000000 2.747672 4.875332 2.180061 1.096858 2.851572 2.751888 2.145953 3.972486 4.444590 5.732985 3.068779 1.758927 0.000000 2.068318 2.674781 2.178521 2.821639 1.095480 3.476511 2.754065 2.628388 3.977281 4.991801 2.488635 3.816564 3.211598 0.000000 2.055459 2.700372 2.157098 3.502582 1.097553 2.745108 4.063996 2.633124 3.969941 4.991095 2.438568 4.304857 3.848759 1.769460 0.000000 2.655685 4.813429 2.189533 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-0.09332 -0.00702 -0.13947 -0.00036 -0.03327 -0.07771 0.02669 -0.01098 -0.05148 0.03325 0.10386 -0.17804 0.06944 0.04470 0.00158 0.00759 -0.00147 0.00090 0.00017 0.00020 -0.01213 0.00005 0.00006 0.00208 -0.00710 -0.00383 0.05015 -0.00847 -0.08850 0.00442 0.02319 -0.03241 0.05315 -0.02781 0.01111 0.04844 -0.02273 0.03426 0.00063 0.00542 0.09245 -0.09272 0.02641 -0.02376 0.04880 0.03655 0.01657 -0.02064 -0.00398 -0.00846 0.01443 -0.00174 0.04776 -0.14529 0.07149 0.04508 0.00960 -0.00351 -0.02293 0.01496 -0.00125 -0.04850 -0.03526 -0.00991 -0.00017 -0.10674 0.04569 0.01920 -0.00111 0.08794 -0.11115 -0.00796 0.00172 -0.16419 0.13729 0.01408 0.12593 -0.10034 -0.31455 0.01403 -0.04282 -0.01446 0.07869 -0.17466 0.09864 -0.17445 0.04241 -0.14006 -0.17880 0.01788 0.33978 0.31641 1.18091 -0.18631 -0.39599 -0.01484 0.54083 0.10861 -0.02136 -0.08756 0.02801 -0.00122 -0.00562 -0.00126 0.00046 0.00015 -0.00190 -0.00716 -0.00193 -0.00269 -0.00084 -0.00031 0.00231 -0.00081 -0.00050 0.00094 0.00002 0.00008 -0.00003 0.00005 0.01387 0.00090 -0.00007 0.00342 -0.00876 -0.01606 0.03371 -0.02085 -0.04416 -0.00005 -0.04500 0.00017 -0.02215 -0.04960 0.01623 0.00173 -0.02625 0.01751 0.05837 -0.10388 0.04621 0.03456 0.00170 0.01246 -0.00392 0.00231 0.00054 0.00083 -0.05519 0.00025 0.00139 -0.04771 -0.10059 -0.02933 0.55672 -0.06942 -0.70413 0.07087 0.20020 -0.20487 0.33235 -0.16576 0.10150 0.27117 -0.10103 0.25883 -0.14979 -0.05344 1.16756 -1.02017 0.28831 -0.28340 0.29319 0.14263 0.18938 -0.12540 0.01731 0.02529 0.18857 -0.01689 0.61734 -1.87388 0.97803 0.63118 0.14486 0.00354 -0.24806 0.48039 0.41671 -0.19464 0.08115 -1.27457 -0.29338 0.64716 0.40828 -0.63063 2.25427 1.12973 -0.58471 0.02695 -0.40453 -0.09537 -0.53330 -0.21570 -0.40438 0.31017 1.04221 -0.12447 0.02928 0.00882 0.08137 0.23675 -0.08112 0.21532 0.00988 0.21468 0.09184 -0.05558 -0.91266 -0.58737 -2.51619 0.72772 1.65418 -0.02982 -2.30776 -0.48432 0.37512 0.54627 -0.07476 0.02605 -0.04043 0.02436 -0.01305 -0.00195 0.02228 0.05748 0.05511 0.02906 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13229 0.85933 0.94648 0.88351 1.01523 1.25086 1.19522 0.14676 0.44935 0.36608 1.13247 0.85921 0.97507 0.83489 1.27452 1.02896 1.09914 0.42692 0.36674 0.22700 1.17431 0.81411 0.72578 0.55237 0.86836 0.87044 0.88866 0.07094 0.01176 0.09329 1.17426 0.81426 0.72577 0.60146 0.92191 0.86205 0.88986 0.18411 0.03874 0.15257 1.17431 0.81415 0.74511 0.60939 0.81516 0.98258 0.82875 0.03567 0.23636 0.08962 1.17422 0.81430 0.72574 0.68842 0.92801 0.87701 0.91800 0.22743 0.15055 0.21694 1.17421 0.81435 0.72568 0.67748 0.92439 0.88650 0.91607 0.23726 0.14581 0.21699 1.17452 0.81404 0.80927 0.17907 0.83399 0.75262 0.90984 0.05375 0.14953 0.05897 1.17440 0.81409 0.76508 0.47282 0.93134 0.77612 0.91598 0.02034 0.23745 0.13625 1.17447 0.81420 0.76671 0.57727 0.94435 0.70579 0.95831 0.09997 0.22943 0.21829 0.51938 0.27951 0.51912 0.27981 0.51660 0.26549 0.51897 0.23634 0.51791 0.25207 0.51270 0.25517 0.51584 0.27368 0.51543 0.26905 0.51732 0.25773 0.51561 0.27430 0.51518 0.26465 0.51602 0.22869 0.51744 0.25617 0.51222 0.23390 1.0796 0.3798 1.5319 1.9122 -55.5559 -62.9748 -63.0109 -0.1003 -7.0095 -1.2952 4.9580 -2.4609 -2.4971 -0.1003 -7.0095 -1.2952 -45.7503 1.2273 4.8340 -5.1097 -0.5883 14.3215 -3.4198 3.4165 -4.2450 -0.1478 -1850.6557 -477.3628 -302.8568 26.5723 -40.0653 4.9887 -7.9939 -24.9625 -4.0453 -434.4982 -379.2496 -126.8073 -2.8359 8.7118 -5.0860 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:7,10,6,4,9,5,3,8,2,1/CRV:2.3,5.3,8.3,9.1/rA:24OO1CCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s1s2;s8;s9;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337699 0.000000 2.450282 4.264347 0.000000 2.980674 4.999375 1.553412 0.000000 1.494025 2.759263 1.535884 2.573549 0.000000 2.972105 4.916747 1.547260 2.557848 2.543208 0.000000 3.716037 5.251648 2.607026 1.544460 3.149064 3.957178 0.000000 1.398915 1.256316 3.747673 4.296292 2.453980 4.246695 4.776268 0.000000 2.363723 2.454861 4.799247 5.081243 3.751111 5.053617 5.652359 1.487096 0.000000 3.639868 2.946077 6.089622 6.397101 4.918121 6.350318 6.847848 2.479149 1.358020 0.000000 3.385178 4.831013 1.112481 2.169179 2.120062 2.171781 2.785496 4.553558 5.746714 6.985055 0.000000 3.939495 6.042253 2.167101 1.108276 3.505888 2.696331 2.175266 5.303260 6.009365 7.349314 2.526774 0.000000 2.623890 4.806891 2.176787 1.107018 2.816110 2.822639 2.183271 3.889447 4.383181 5.702677 3.080556 1.776259 0.000000 2.116040 2.720687 2.210994 2.847184 1.104850 3.522810 2.834578 2.716308 4.075467 5.115627 2.482772 3.865049 3.184624 0.000000 2.117527 2.671886 2.200176 3.541190 1.105856 2.773868 4.155394 2.690558 4.060128 5.090089 2.488951 4.349286 3.829188 1.789561 0.000000 2.666227 4.774382 2.194330 2.829472 2.834254 1.104639 4.308731 3.887345 4.397796 5.696414 3.097351 3.049214 2.644897 3.862006 3.157707 0.000000 3.343903 4.882914 2.206770 3.528832 2.780643 1.106188 4.794989 4.404119 5.305579 6.503566 2.524028 3.722265 3.838415 3.798734 2.551919 1.787497 0.000000 3.983168 5.998283 2.196663 2.793680 3.505248 1.105312 4.204293 5.305091 6.043729 7.361996 2.520724 2.469441 3.179509 4.375460 3.781773 1.789581 1.788330 0.000000 3.338292 4.498682 2.932253 2.209328 2.896839 4.377780 1.105252 4.141664 5.047658 6.133899 3.208210 3.108535 2.535309 2.292291 3.910533 4.624613 5.107044 4.856783 0.000000 4.400422 5.731265 2.853326 2.202134 3.488140 4.242660 1.106894 5.440858 6.482670 7.660426 2.577208 2.564984 3.111223 3.080146 4.323199 4.831778 4.946221 4.383721 1.787893 0.000000 4.513237 6.111234 3.556484 2.195382 4.168613 4.743668 1.105370 5.542594 6.225313 7.394914 3.782933 2.488758 2.545885 3.863486 5.211191 4.977013 5.679805 4.845135 1.779187 1.785754 0.000000 2.474220 3.373661 4.697690 4.773390 3.967835 4.782638 5.508370 2.204549 1.094999 2.153335 5.745595 5.583417 3.913203 4.428587 4.428383 3.963835 5.189415 5.662570 5.063993 6.431138 5.959463 0.000000 4.508708 4.040166 6.937947 7.126797 5.875673 7.091882 7.619919 3.487077 2.145081 1.094908 7.891446 8.022465 6.322568 6.113012 6.092264 6.324936 7.292040 8.051781 6.941250 8.501321 8.065673 2.518524 0.000000 4.053155 2.664363 6.447695 6.891684 5.110301 6.821311 7.211897 2.700398 2.132658 1.096402 7.228095 7.901647 6.327904 5.172566 5.135350 6.300659 6.858628 7.882937 6.405250 7.923131 7.838415 3.120954 1.879393 0.000000 2.2133029 0.6116632 0.5809159 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3720 LenP2D= 12860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.20D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.786119591750 -462.790449044762 -0.004329453013 -462.961497529361 -0.171048484599 -462.398869750843 0.562627778518 -463.015264302508 -0.616394551665 -463.067447967577 -0.052183665068 -463.069000065093 -0.001552097517 -463.069066232478 -0.000066167385 -463.069077528808 -0.000011296330 -463.069079424567 -0.000001895759 -463.069094087587 -0.000014663020 -463.069094184042 -0.000000096455 -463.069094144234 0.000000039808 -463.069094198277 -0.000000054042 -463.069094200510 -0.000000002233 -463.069094200590 -0.000000000080 -463.069094200598 -0.000000000008 -463.069094200590 0.000000000008 -463.069094201 18 4.614063885124e+02 -2.157450393539e+03 6.944089724063e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 2818572288 MDV= 2784417851 LenX= 2784417851 LenY= 2784401026 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.24760112e-01 1.49409803e-01 6.02699268e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005198418 0.002768790 0.022355971 -0.006324174 -0.010047508 -0.049102930 -0.006247883 0.002568888 0.014806376 -0.000235638 -0.001553588 -0.003235282 0.031231332 0.002065435 -0.024285308 0.001563431 0.004335036 -0.002021901 0.000864589 -0.004824448 0.002173561 -0.012576133 0.006787601 0.047266914 0.007440572 0.001153427 0.000247415 -0.020040649 -0.002250693 0.004811067 0.002409929 -0.002073216 -0.007910030 0.005510583 0.004657976 0.002291724 -0.004994850 0.002574468 0.004594077 -0.001225672 -0.006040213 -0.003862121 -0.001784610 0.003313659 -0.006381483 -0.004311492 -0.000720828 0.003915536 -0.002447484 0.006418047 -0.003750691 0.006054283 0.001796632 0.002263074 -0.005691369 -0.003805571 -0.002640711 0.003954160 -0.001373466 -0.006703147 0.002863979 -0.005948933 0.003260776 0.006210870 0.001807752 0.004460942 -0.006223534 -0.000033098 0.005018370 -0.001198657 -0.001576149 -0.007572198 0.049102930 0.010993320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -463.078564183476 -463.078591888164 -0.000027704688 -463.078592002144 -0.000000113981 -463.078591967251 0.000000034894 -463.078592081381 -0.000000114130 -463.078592084800 -0.000000003419 -463.078592084861 -0.000000000061 -463.078592084877 -0.000000000016 -463.078592084874 0.000000000003 -463.078592085 9 4.607319313803e+02 -2.140509176133e+03 6.864526102616e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 2818572288 MDV= 2784417851 LenX= 2784417851 LenY= 2784401026 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= 8256 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 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 -18.803345 -18.755786 -10.025957 -9.949135 -9.926421 -9.921525 -9.909080 -9.890086 -9.882286 -9.881750 -1.002258 -0.925206 -0.741388 -0.720764 -0.664131 -0.635263 -0.578679 -0.558372 -0.509493 -0.481577 -0.463271 -0.430228 -0.418155 -0.398082 -0.385484 -0.381453 -0.371592 -0.361529 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13241 0.85926 0.94981 0.90776 0.99654 1.24472 1.17083 0.17987 0.46410 0.38249 1.13254 0.85916 0.97696 0.85254 1.28005 1.02522 1.06924 0.44404 0.38181 0.23083 1.17434 0.81413 0.72559 0.56140 0.86384 0.86530 0.88217 0.06996 0.00709 0.08825 1.17431 0.81428 0.72444 0.61898 0.91902 0.85207 0.88148 0.17430 0.04328 0.15225 1.17445 0.81411 0.74810 0.63150 0.79442 0.97507 0.80511 0.04404 0.23145 0.08849 1.17425 0.81433 0.72441 0.70043 0.92363 0.86745 0.91346 0.22823 0.14895 0.21822 1.17425 0.81438 0.72417 0.69006 0.91670 0.87726 0.90925 0.23545 0.14983 0.22118 1.17464 0.81405 0.81032 0.21576 0.81695 0.73559 0.89513 0.05600 0.16339 0.04902 1.17444 0.81414 0.76435 0.48242 0.92366 0.76878 0.90984 0.01212 0.24319 0.12218 1.17451 0.81424 0.76624 0.59384 0.93440 0.69267 0.95850 0.09926 0.23270 0.20945 0.51359 0.29496 0.51444 0.29134 0.51178 0.27076 0.51408 0.24544 0.51268 0.25438 0.50864 0.26055 0.51102 0.28015 0.51124 0.27653 0.51258 0.26505 0.51064 0.28167 0.51071 0.27053 0.51083 0.24005 0.51188 0.26080 0.50678 0.24580 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 H H H H H H H H H H H H H H -0.287800 -0.252395 -0.052075 -0.354427 -0.306729 -0.713351 -0.712530 0.269147 -0.215106 -0.475817 0.191453 0.194220 0.217465 0.240479 0.232937 0.230809 0.208826 0.212229 0.222367 0.207684 0.218755 0.249123 0.227318 0.247418 0.00000 3.89870866e-01 1.08694032e-01 6.24509708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9910 0.2763 1.5873 1.8916 -54.9032 -62.8546 -62.9824 0.2112 -7.6612 -1.0887 5.3435 -2.6079 -2.7356 0.2112 -7.6612 -1.0887 -50.9331 0.3267 3.8733 -3.6886 -1.5411 16.1685 -3.4016 2.3194 -5.0177 0.0882 -1890.5241 -486.7943 -313.7726 30.2537 -40.1563 6.1954 -2.4496 -17.7626 1.3837 -447.6790 -389.8316 -130.3123 -0.7924 12.6915 -1.8885 0 -463.0785921 3.865E-9 1.301E-5 3.9727883,-1.9389036,-2.0338847,0.1570245,-5.6959361,-0.8094141 C01 [X(C8H14O2)] 0.3898709 0.108694 0.6245097 @ -0.000023507 -0.000005590 0.000025948 0.000008383 -0.000001118 0.000052159 -0.000006410 -0.000006779 -0.000008283 0.000005389 0.000008428 -0.000000242 0.000024237 -0.000000656 -0.000030555 -0.000005518 0.000003652 -0.000006175 -0.000001695 0.000000213 0.000002366 0.000002147 -0.000008579 -0.000067758 -0.000001631 0.000000933 0.000019472 0.000003716 -0.000004657 -0.000000173 -0.000000417 -0.000000340 -0.000000454 0.000002184 0.000007489 -0.000001324 -0.000000100 0.000005695 -0.000002522 0.000000136 -0.000006743 0.000006947 -0.000003422 -0.000004434 -0.000002498 -0.000000282 0.000003487 -0.000008608 -0.000002050 0.000002566 -0.000012556 -0.000000328 0.000006515 -0.000009400 0.000000458 -0.000001310 0.000011532 0.000000016 -0.000001141 0.000001491 0.000008738 0.000004074 0.000007097 -0.000003379 0.000003598 0.000006187 -0.000001378 0.000000627 0.000008574 -0.000005288 -0.000005931 0.000008774 128.08440000000002 AuxInfo=1/0/N:7,10,6,4,9,5,3,8,2,1/CRV:2.3,5.3,8.3,9.1/rA:24OO1CCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s1s2;s8;s9;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000162070 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:7,10,6,4,9,5,3,8,2,1/CRV:2.3,5.3,8.3,9.1/rA:24OO1CCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s1s2;s8;s9;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23391.inp" -scrdir="/scratch/" chk=000162070-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 000162070 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000028 0.093808 0.024374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.142973e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 530.2460237542 128 296 128 39 39 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 0 128.08440000000002 AuxInfo=1/0/N:7,10,6,4,9,5,3,8,2,1/CRV:2.3,5.3,8.3,9.1/rA:24OO1CCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s1s2;s8;s9;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337699 0.000000 2.450282 4.264346 0.000000 2.980673 4.999375 1.553412 0.000000 1.494025 2.759263 1.535884 2.573549 0.000000 2.972106 4.916748 1.547260 2.557848 2.543209 0.000000 3.716037 5.251648 2.607027 1.544460 3.149065 3.957178 0.000000 1.398916 1.256316 3.747672 4.296292 2.453980 4.246696 4.776268 0.000000 2.363723 2.454861 4.799247 5.081243 3.751111 5.053617 5.652360 1.487096 0.000000 3.639867 2.946076 6.089621 6.397100 4.918121 6.350318 6.847848 2.479149 1.358020 0.000000 3.385178 4.831013 1.112481 2.169179 2.120063 2.171782 2.785496 4.553558 5.746714 6.985055 0.000000 3.939495 6.042253 2.167102 1.108276 3.505889 2.696332 2.175266 5.303261 6.009366 7.349314 2.526774 0.000000 2.623890 4.806891 2.176787 1.107018 2.816111 2.822639 2.183272 3.889448 4.383181 5.702677 3.080557 1.776259 0.000000 2.116040 2.720688 2.210994 2.847184 1.104850 3.522811 2.834578 2.716308 4.075468 5.115627 2.482772 3.865049 3.184625 0.000000 2.117527 2.671886 2.200176 3.541191 1.105856 2.773869 4.155394 2.690557 4.060128 5.090088 2.488951 4.349287 3.829189 1.789561 0.000000 2.666226 4.774382 2.194330 2.829472 2.834254 1.104639 4.308732 3.887345 4.397795 5.696413 3.097351 3.049215 2.644897 3.862006 3.157707 0.000000 3.343904 4.882914 2.206769 3.528832 2.780644 1.106188 4.794989 4.404120 5.305579 6.503566 2.524027 3.722265 3.838416 3.798734 2.551919 1.787497 0.000000 3.983168 5.998283 2.196663 2.793680 3.505248 1.105311 4.204293 5.305091 6.043728 7.361995 2.520724 2.469442 3.179509 4.375460 3.781773 1.789581 1.788329 0.000000 3.338291 4.498682 2.932253 2.209329 2.896839 4.377780 1.105252 4.141663 5.047657 6.133898 3.208210 3.108535 2.535309 2.292291 3.910533 4.624613 5.107043 4.856783 0.000000 4.400422 5.731265 2.853327 2.202134 3.488140 4.242660 1.106893 5.440857 6.482669 7.660425 2.577208 2.564984 3.111223 3.080146 4.323199 4.831778 4.946221 4.383721 1.787893 0.000000 4.513237 6.111235 3.556485 2.195382 4.168613 4.743668 1.105371 5.542594 6.225313 7.394914 3.782934 2.488758 2.545885 3.863486 5.211192 4.977013 5.679804 4.845136 1.779187 1.785755 0.000000 2.474220 3.373661 4.697690 4.773390 3.967835 4.782638 5.508370 2.204549 1.094999 2.153335 5.745595 5.583417 3.913203 4.428587 4.428383 3.963836 5.189415 5.662570 5.063993 6.431137 5.959463 0.000000 4.508708 4.040166 6.937946 7.126796 5.875673 7.091882 7.619920 3.487077 2.145081 1.094908 7.891446 8.022465 6.322568 6.113012 6.092264 6.324935 7.292040 8.051780 6.941249 8.501320 8.065674 2.518523 0.000000 4.053155 2.664363 6.447695 6.891684 5.110300 6.821311 7.211897 2.700398 2.132658 1.096402 7.228096 7.901647 6.327904 5.172566 5.135349 6.300659 6.858628 7.882936 6.405250 7.923131 7.838416 3.120953 1.879394 0.000000 C8H14O2 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 0 128.08440000000002 AuxInfo=1/0/N:7,10,6,4,9,5,3,8,2,1/CRV:2.3,5.3,8.3,9.1/rA:24OO1CCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s1s2;s8;s9;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2133024 0.6116632 0.5809159 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= 3916 NPrTT= 19558 LenC2= 3720 LenP2D= 12860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.20D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.807140843117 -462.773094728224 0.034046114893 -462.946678603860 -0.173583875636 -462.485880721111 0.460797882749 -463.044319833020 -0.558439111909 -463.075542614403 -0.031222781383 -463.078429071874 -0.002886457470 -463.078556771983 -0.000127700109 -463.078569346757 -0.000012574775 -463.078570920594 -0.000001573836 -463.078576268470 -0.000005347876 -463.078576382180 -0.000000113710 -463.078576360144 0.000000022036 -463.078576390592 -0.000000030448 -463.078576395644 -0.000000005052 -463.078576395796 -0.000000000152 -463.078576395822 -0.000000000026 -463.078576395820 0.000000000003 -463.078576396 18 4.607319965878e+02 -2.140509223334e+03 6.864526265966e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227934. IVT= 69758 IEndB= 69758 NGot= 2818572288 MDV= 2784417635 LenX= 2784417635 LenY= 2784400810 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= 8256 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= 2818571916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165236. 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= 8256 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= 4.63D-15 1.33D-09 XBig12= 1.78D+02 9.71D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 4.67D+01 1.85D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 1.41D-01 8.27D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 3.78D-05 1.14D-03. 34 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 4.79D-09 7.81D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 1.28D-13 4.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.658 -4.914 73.786 -3.802 -0.908 83.909 200.774 -13.424 104.103 1.981 -3.879 154.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT506.500S Mon Sep 4 13:12:26 2017 -18.80335 -18.75579 -10.02596 -9.94914 -9.92642 -9.92152 -9.90908 -9.89008 -9.88228 -9.88175 -1.00226 -0.92521 -0.74139 -0.72076 -0.66413 -0.63526 -0.57868 -0.55837 -0.50949 -0.48158 -0.46327 -0.43023 -0.41815 -0.39808 -0.38548 -0.38145 -0.37159 -0.36153 -0.34825 -0.34178 -0.32343 -0.31360 -0.30739 -0.28576 -0.28292 -0.27560 -0.25505 -0.25241 -0.22656 -0.09080 0.02306 0.05074 0.08636 0.09389 0.10980 0.11458 0.11977 0.13128 0.13710 0.14557 0.15185 0.16045 0.16329 0.16976 0.17919 0.19240 0.19915 0.20694 0.21174 0.21346 0.22449 0.23673 0.24319 0.25127 0.26595 0.27350 0.27999 0.30397 0.31518 0.31999 0.33170 0.33972 0.34746 0.36425 0.37121 0.38530 0.39196 0.41866 0.42673 0.44514 0.46254 0.47441 0.49175 0.49313 0.53359 0.53823 0.54369 0.57500 0.62762 0.71738 0.73489 0.76707 0.82260 0.83176 0.83981 0.87405 0.90208 0.92150 0.93307 0.97290 1.00650 1.04133 1.05569 1.06508 1.07935 1.09744 1.11334 1.12768 1.15925 1.16364 1.17404 1.23918 1.27101 1.34020 1.34652 1.38074 1.65230 1.77527 22.30904 22.47365 22.49715 22.57615 22.62255 22.65306 22.66303 22.67112 41.51145 41.55638 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 H H H H H H H H H H H H H H -0.287790 -0.252388 -0.052046 -0.354484 -0.306795 -0.713270 -0.712486 0.269138 -0.215109 -0.475825 0.191443 0.194224 0.217483 0.240488 0.232969 0.230786 0.208808 0.212208 0.222357 0.207671 0.218746 0.249131 0.227316 0.247425 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.287790 -0.252388 0.139396 0.057223 0.166662 -0.061468 -0.063711 0.269138 0.034022 -0.001084 0.00000 -3.83796696e-01 8.36076063e-02 -6.32047027e-01 1.26658411e+02 -4.91382748e+00 7.37860781e+01 -3.80162432e+00 -9.07855261e-01 8.39088816e+01 -15.5387 -7.9561 -0.0008 -0.0008 -0.0008 7.3014 21.1574 42.0638 79.7673 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 20.8090 42.0332 79.7135 105.8610 120.3997 188.6253 207.0858 212.8647 231.5835 262.8972 292.7931 361.0491 425.2380 437.9974 508.1182 548.3388 654.9775 763.9392 779.5870 790.0941 848.0765 889.4467 914.2291 949.8942 966.9508 993.7790 1005.4887 1022.1494 1050.1983 1061.5095 1110.2593 1130.4082 1135.4653 1181.9279 1222.1723 1260.1752 1286.7795 1288.8186 1340.5107 1346.4446 1355.0212 1386.3861 1390.7462 1410.2667 1464.4207 1466.8765 1475.4514 1480.0153 1485.2334 1488.6407 1620.9303 1641.6528 2953.8814 2974.7722 2977.8949 2983.0394 3006.8044 3035.5133 3065.7437 3070.4922 3071.9520 3075.1985 3084.1408 3103.8238 3156.8501 3219.8449 4.4386 3.5217 2.5049 2.8393 2.1505 2.4000 2.4318 1.2076 1.4813 2.4266 3.6074 2.0372 2.9681 2.9463 1.7662 3.1737 3.2631 1.7991 3.3605 1.5109 3.3630 2.4960 2.2390 1.5743 1.3675 1.4073 1.0741 1.5298 2.9367 1.6067 1.6271 2.0340 3.8332 1.9362 1.1514 1.2302 1.3906 1.3694 1.6112 1.5200 1.3695 1.2148 1.2129 1.2245 1.0652 1.0658 1.0479 1.0605 1.0626 1.0528 11.3372 4.5577 1.0809 1.0361 1.0378 1.0598 1.0585 1.0996 1.1052 1.0996 1.1004 1.1003 1.0997 1.0598 1.0957 1.1157 0.0011 0.0037 0.0094 0.0187 0.0184 0.0503 0.0614 0.0322 0.0468 0.0988 0.1822 0.1565 0.3162 0.3330 0.2687 0.5622 0.8248 0.6186 1.2033 0.5557 1.4251 1.1634 1.1026 0.8369 0.7533 0.8189 0.6398 0.9417 1.9083 1.0667 1.1817 1.5313 2.9118 1.5936 1.0133 1.1510 1.3566 1.3402 1.7059 1.6235 1.4815 1.3757 1.3823 1.4349 1.3460 1.3512 1.3440 1.3686 1.3810 1.3746 17.5504 7.2369 5.5569 5.4021 5.4224 5.5564 5.6385 5.9695 6.1199 6.1081 6.1185 6.1309 6.1631 6.0153 6.4334 6.8153 0.7631 1.5715 1.7414 1.2738 0.7174 2.6033 3.1053 0.2795 0.2794 1.3924 10.5978 1.9282 0.1722 3.2024 0.0593 0.3675 2.3159 11.9771 23.0064 3.1203 9.0333 9.6575 13.4577 28.4080 20.9347 35.5787 49.5419 6.8029 3.9897 20.8455 6.7679 48.5572 392.4737 1.5992 3.8765 0.9610 22.0548 16.4071 1.1342 3.0210 2.6921 20.0253 17.8311 71.9722 4.3802 1.6391 19.7295 14.8636 16.4680 8.7137 150.8655 18.0425 22.5710 38.4671 19.8589 41.9010 22.5681 9.1531 16.9154 50.3293 61.3236 52.8047 53.7999 4.5723 4.3338 8.2353 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.22 -0.01 0.07 0.26 0.02 0.02 -0.03 0.01 -0.08 0.04 -0.02 0.00 -0.17 0.00 0.15 -0.01 0.05 -0.22 0.04 -0.06 0.03 0.01 0.00 0.01 -0.07 -0.01 0.04 0.14 0.00 0.03 0.01 0.02 -0.04 0.14 -0.01 -0.08 -0.01 -0.02 -0.08 -0.19 -0.04 0.07 -0.22 0.03 0.14 -0.06 0.05 0.23 -0.06 0.08 0.17 0.09 0.07 -0.26 -0.06 -0.07 -0.21 0.09 -0.06 -0.29 0.10 -0.08 -0.03 -0.31 -0.02 0.02 0.08 -0.01 0.08 0.37 0.02 -0.04 -0.04 0.02 0.01 0.21 0.02 -0.02 0.01 0.03 0.02 0.05 -0.03 -0.02 0.03 0.03 -0.07 0.05 0.10 0.24 -0.03 -0.15 -0.02 0.03 0.01 -0.06 -0.15 -0.01 -0.06 -0.17 -0.02 -0.03 -0.06 0.03 -0.05 -0.01 0.08 -0.03 0.21 -0.09 -0.02 0.05 0.07 0.00 0.06 -0.01 -0.05 0.12 0.13 -0.13 0.02 0.15 -0.07 0.02 0.08 0.33 0.02 -0.30 0.33 -0.20 -0.05 0.22 0.01 -0.17 -0.08 -0.28 -0.02 -0.09 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