Gaussian 09 GINC-KIMIK2070 CBGUSER 000152195 EM64L-G09RevD.01 2-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 168.06059999999997 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11234.inp" -scrdir="/scratch/" chk=000152195.chk nprocshared=4 mem=3GB #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 000152195 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 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 7 20 8 21 9 22 11 23 12 24 12 8 9 13 10 14 11 15 12 16 17 18 19 1.4333 0.9721 1.4318 0.9719 1.4312 0.9721 1.4209 0.9723 1.3592 0.9809 1.2229 1.5394 1.5395 1.0956 1.5328 1.0975 1.5303 1.0956 1.5152 1.0963 1.0962 1.0953 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 11 12 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 8 8 8 12 12 16 4 4 4 9 9 18 5 5 6 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 20 21 22 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 12 16 17 16 17 17 9 18 19 18 19 19 6 10 10 107.9475 107.724 108.0232 107.4154 111.8505 108.0904 108.7506 107.1564 114.9606 109.7358 107.877 109.0589 108.9191 106.8789 116.2893 109.3713 105.9079 108.8102 107.5221 107.3163 116.0239 108.6244 108.2217 114.7681 109.894 108.9906 106.4589 108.3744 108.1476 112.1308 108.2222 108.5535 111.0595 110.3761 106.2845 122.8469 111.5031 125.6237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 20 20 20 21 21 21 22 22 22 23 23 23 24 24 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 3 7 7 7 15 15 15 8 8 16 16 17 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 11 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 9 18 19 6 10 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 12 16 17 12 16 17 12 16 17 4 18 19 4 18 19 4 18 19 5 6 5 6 5 6 56.7917 -68.6387 174.9971 69.9746 -162.1633 -48.1602 -67.8708 58.5419 174.7679 -56.9867 -179.8259 65.22 -0.6933 -178.922 177.9207 54.3287 -65.5221 -60.4071 176.0009 56.15 61.3771 -62.215 177.9342 67.4012 -53.9484 -176.0722 -53.912 -175.2616 62.6145 -176.6982 61.9523 -60.1716 -66.457 53.4636 171.8123 57.2073 177.1279 -64.5234 178.9078 -61.1716 57.1771 178.5083 -60.2713 57.3452 -59.4576 61.7628 179.3793 62.8791 -175.9006 -58.2841 -150.8594 30.9714 87.3325 -90.8368 -28.7939 153.0368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 127 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4367 LenP2D= 15098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00315 0.00409 0.00447 0.00668 0.00902 0.01582 0.01624 0.02223 0.03006 0.04012 0.04193 0.04508 0.04571 0.05128 0.05165 0.05646 0.05711 0.05901 0.06639 0.06930 0.07569 0.08401 0.09390 0.09592 0.11672 0.13457 0.14172 0.15431 0.16079 0.16768 0.17218 0.17723 0.18645 0.20005 0.20339 0.21354 0.22955 0.24215 0.25184 0.25886 0.26683 0.28818 0.30413 0.30851 0.33111 0.33690 0.34064 0.34103 0.34204 0.34280 0.34427 0.35827 0.38744 0.41274 0.43120 0.45273 0.46812 0.48344 0.51311 0.51801 0.52737 0.52939 0.55723 0.64059 0.91889 RFO step: Lambda=-3.27183772D-07. 1 2 3 0.00232771 0.00000357 0.00000000 0.00000268 0.00000048 0.00000048 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.82151 1.87015 2.77271 1.89201 2.79513 1.88990 2.77712 1.88072 2.62900 1.88343 2.37538 2.94172 2.92464 2.08551 2.91298 2.09776 2.91336 2.08049 2.87027 2.08138 2.09408 2.08958 2.09431 1.90647 1.89571 1.83392 1.90158 1.91542 1.86303 1.87968 1.91270 1.95591 1.94006 1.91065 1.98330 1.83855 1.91896 1.98939 1.85020 1.88169 1.88340 1.95801 1.83215 1.97057 1.90564 1.90845 1.99860 1.90012 1.91081 1.89135 1.88068 1.87872 1.93033 1.84461 1.94765 1.94918 1.90369 1.88792 2.11333 1.94409 2.22516 -2.60592 1.57386 -0.50326 0.62441 2.81411 -1.44599 -0.74877 1.43284 -2.77956 -0.71530 -2.82767 1.40728 0.00799 3.11491 -1.81693 2.35938 0.29252 0.23693 -1.86994 2.34638 2.38122 0.27435 -1.79250 0.77135 -1.40276 2.75363 -1.27256 2.83652 0.70973 2.84978 0.67567 -1.45112 -1.19278 0.92698 2.97649 0.99312 3.11288 -1.12079 3.04190 -1.12152 0.92799 -3.05286 -1.00375 1.08203 -0.92009 1.12902 -3.06838 1.20512 -3.02895 -0.94317 2.47142 -0.70760 0.34686 -2.83216 -1.68135 1.42282 -0.00003 -0.00001 0.00000 0.00010 0.00007 0.00000 -0.00003 -0.00005 0.00011 0.00000 -0.00015 0.00012 -0.00008 0.00000 0.00003 -0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00008 0.00002 -0.00002 0.00005 -0.00014 0.00003 0.00008 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00008 -0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00008 0.00002 0.00000 -0.00007 -0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00003 -0.00005 0.00008 0.00001 -0.00003 0.00003 -0.00006 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00006 0.00004 0.00004 -0.00003 -0.00005 -0.00006 0.00000 -0.00002 -0.00002 0.00002 0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00004 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00006 0.00002 -0.00019 0.00006 0.00011 0.00002 0.00005 -0.00015 -0.00010 0.00001 0.00018 0.00001 -0.00004 0.00001 -0.00002 0.00000 -0.00021 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00003 -0.00008 -0.00013 0.00016 0.00005 -0.00002 -0.00003 -0.00011 0.00001 0.00001 0.00015 -0.00003 -0.00016 -0.00008 -0.00003 0.00006 0.00001 0.00022 0.00013 0.00001 -0.00014 0.00019 -0.00013 -0.00008 0.00022 0.00003 0.00009 -0.00007 -0.00006 -0.00024 -0.00011 0.00007 0.00010 0.00009 -0.00010 -0.00004 -0.00007 -0.00022 0.00029 -0.00107 -0.00101 -0.00091 0.00019 0.00010 0.00030 0.00013 0.00046 0.00029 0.00069 0.00060 0.00056 -0.00028 -0.00024 -0.00078 -0.00060 -0.00090 -0.00093 -0.00074 -0.00105 -0.00085 -0.00067 -0.00097 0.00053 0.00030 0.00037 0.00063 0.00039 0.00046 0.00045 0.00021 0.00029 -0.00058 -0.00050 -0.00072 -0.00081 -0.00072 -0.00095 -0.00062 -0.00053 -0.00076 -0.00077 -0.00069 -0.00075 -0.00045 -0.00038 -0.00044 -0.00055 -0.00048 -0.00054 0.00252 0.00257 0.00239 0.00243 0.00274 0.00278 0.00011 -0.00009 0.00016 0.00018 0.00010 0.00006 -0.00006 -0.00008 0.00024 -0.00002 -0.00015 0.00013 -0.00012 0.00005 0.00003 -0.00006 -0.00022 -0.00005 -0.00001 0.00001 0.00006 0.00007 -0.00005 0.00026 0.00010 0.00000 0.00008 -0.00018 0.00010 -0.00017 0.00018 0.00017 -0.00002 -0.00026 0.00018 0.00023 -0.00046 0.00030 -0.00020 -0.00008 -0.00014 -0.00009 0.00029 -0.00027 0.00014 0.00012 0.00022 0.00017 0.00037 -0.00031 -0.00016 -0.00035 -0.00005 -0.00007 0.00003 -0.00010 0.00015 0.00003 0.00000 -0.00024 0.00021 -0.00057 -0.00073 -0.00043 -0.00157 -0.00090 -0.00110 0.00065 0.00014 0.00042 0.00054 0.00073 0.00071 0.00017 -0.00045 0.00086 0.00018 0.00025 0.00081 0.00013 0.00020 0.00059 -0.00009 -0.00002 -0.00016 0.00024 0.00017 -0.00028 0.00013 0.00005 -0.00019 0.00022 0.00015 -0.00038 -0.00049 -0.00060 0.00021 0.00010 -0.00001 0.00008 -0.00003 -0.00014 -0.00137 -0.00155 -0.00147 -0.00183 -0.00201 -0.00193 -0.00175 -0.00193 -0.00185 0.00223 0.00155 0.00208 0.00141 0.00273 0.00206 -0.00009 -0.00003 0.00027 0.00020 0.00015 -0.00009 -0.00016 -0.00008 0.00042 -0.00001 -0.00020 0.00014 -0.00014 0.00005 -0.00018 -0.00009 -0.00022 -0.00004 -0.00002 0.00004 0.00009 0.00004 -0.00002 0.00018 -0.00003 0.00017 0.00012 -0.00021 0.00007 -0.00028 0.00018 0.00018 0.00013 -0.00029 0.00002 0.00015 -0.00049 0.00035 -0.00020 0.00014 -0.00001 -0.00008 0.00015 -0.00009 0.00001 0.00004 0.00045 0.00020 0.00045 -0.00037 -0.00022 -0.00059 -0.00017 0.00000 0.00013 -0.00001 0.00005 -0.00001 -0.00007 -0.00046 0.00051 -0.00164 -0.00174 -0.00134 -0.00138 -0.00081 -0.00080 0.00078 0.00061 0.00071 0.00123 0.00133 0.00127 -0.00011 -0.00068 0.00008 -0.00042 -0.00065 -0.00011 -0.00061 -0.00084 -0.00026 -0.00076 -0.00100 0.00037 0.00054 0.00054 0.00035 0.00052 0.00052 0.00026 0.00044 0.00044 -0.00096 -0.00099 -0.00132 -0.00059 -0.00062 -0.00096 -0.00054 -0.00057 -0.00090 -0.00214 -0.00225 -0.00223 -0.00228 -0.00239 -0.00237 -0.00230 -0.00241 -0.00239 0.00475 0.00412 0.00447 0.00384 0.00547 0.00484 2.82142 1.87012 2.77298 1.89221 2.79528 1.88981 2.77696 1.88065 2.62942 1.88342 2.37518 2.94186 2.92449 2.08556 2.91281 2.09767 2.91314 2.08044 2.87025 2.08142 2.09417 2.08962 2.09429 1.90665 1.89568 1.83409 1.90171 1.91521 1.86311 1.87940 1.91288 1.95609 1.94019 1.91037 1.98331 1.83870 1.91847 1.98974 1.85000 1.88182 1.88338 1.95793 1.83230 1.97048 1.90564 1.90849 1.99905 1.90032 1.91126 1.89098 1.88046 1.87813 1.93016 1.84461 1.94778 1.94917 1.90374 1.88792 2.11326 1.94363 2.22567 -2.60755 1.57212 -0.50460 0.62303 2.81330 -1.44679 -0.74799 1.43345 -2.77886 -0.71407 -2.82634 1.40854 0.00788 3.11423 -1.81686 2.35896 0.29187 0.23681 -1.87055 2.34554 2.38096 0.27360 -1.79350 0.77172 -1.40222 2.75417 -1.27221 2.83704 0.71024 2.85004 0.67611 -1.45069 -1.19374 0.92599 2.97517 0.99253 3.11226 -1.12175 3.04136 -1.12209 0.92709 -3.05500 -1.00600 1.07980 -0.92237 1.12664 -3.07075 1.20283 -3.03136 -0.94556 2.47618 -0.70348 0.35133 -2.82832 -1.67588 1.42766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000040 0.008856 0.002328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.154242e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 7 20 8 21 9 22 11 23 12 24 12 8 9 13 10 14 11 15 12 16 17 18 19 1.4931 0.9896 1.4673 1.0012 1.4791 1.0001 1.4696 0.9952 1.3912 0.9967 1.257 1.5567 1.5477 1.1036 1.5415 1.1101 1.5417 1.1009 1.5189 1.1014 1.1081 1.1058 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 7 8 9 11 12 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 8 8 8 12 12 16 4 4 4 9 9 18 5 5 6 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 20 21 22 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 12 16 17 16 17 17 9 18 19 18 19 19 6 10 10 109.2328 108.6161 105.0761 108.9528 109.7455 106.744 107.6977 109.5894 112.0653 111.1573 109.4724 113.6345 105.3412 109.9482 113.9837 106.0087 107.8127 107.9106 112.1858 104.9745 112.9053 109.1851 109.346 114.5115 108.8688 109.4812 108.3664 107.7551 107.6426 110.5995 105.6882 111.5921 111.6797 109.0733 108.1701 121.0849 111.3882 127.4923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 20 20 20 21 21 21 22 22 22 23 23 23 24 24 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 3 7 7 7 15 15 15 8 8 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 7 7 8 8 8 9 9 9 11 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 8 9 13 7 10 14 7 11 15 9 18 19 6 10 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 12 16 17 12 16 17 12 16 17 4 18 19 4 18 19 4 18 19 5 6 5 6 5 -149.308 90.1756 -28.8349 35.7761 161.2366 -82.849 -42.9015 82.0957 -159.2573 -40.9835 -162.0136 80.631 0.4579 178.471 -104.1027 135.1825 16.7603 13.5749 -107.1399 134.4379 136.4341 15.7193 -102.7029 44.195 -80.3722 157.7715 -72.9121 162.5207 40.6643 163.2803 38.713 -83.1433 -68.3415 53.1118 170.5403 56.9017 178.3551 -64.2164 174.2882 -64.2585 53.17 -174.916 -57.5107 61.9958 -52.7172 64.6882 -175.8053 69.0485 -173.5461 -54.0396 141.6022 -40.5424 19.8736 -162.271 -96.3341 -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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 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0.05170 -0.11553 0.18510 -0.18588 -0.21880 -0.12872 0.22926 -0.04586 0.15694 -0.38053 0.05926 -0.12668 0.04297 0.07591 -0.34291 0.38434 0.52077 0.31890 0.41820 -0.38766 0.03246 0.53885 0.00452 0.06174 -0.09234 0.18264 -0.33730 0.18173 -0.15466 0.01831 0.04567 -0.07431 -0.42511 0.23634 0.08493 0.36877 -0.18558 0.10236 -0.01162 -0.00676 0.00041 -0.00057 -0.00202 0.00227 -0.02473 0.00065 -0.00064 -0.00300 -0.01305 0.00766 0.00039 -0.00002 -0.00002 0.00002 -0.00005 -0.00009 -0.00058 0.00002 0.00020 0.00024 0.00014 0.00144 0.00866 -0.00137 -0.00026 0.00020 0.00428 0.00669 -0.02007 0.01239 -0.02836 0.05684 -0.03854 -0.07490 0.00698 0.00644 0.02298 -0.01751 0.02278 0.00507 0.03227 -0.01957 -0.01473 -0.00047 -0.05892 -0.00263 0.00217 -0.08846 0.01626 0.04884 0.02761 -0.00258 -0.00051 -0.01225 -0.00273 -0.02035 -0.01558 -0.02344 0.00811 -0.01800 0.00957 -0.03860 1.34658 0.25579 -0.13493 -0.02002 0.39855 0.39422 0.13152 -0.12017 0.00751 0.24547 0.34172 0.07691 -0.57597 -0.31798 0.09223 0.19716 0.52776 0.18924 -0.12944 -0.05780 -0.18284 0.20153 -0.13563 -0.34171 -0.17295 -0.22177 -0.41662 0.18246 -0.10765 0.28406 0.09284 -0.28752 -0.38605 -0.04788 0.13330 0.38508 0.22091 0.09708 -0.01552 0.00053 -0.14391 0.05702 -0.00292 0.11475 0.05488 0.19267 0.40901 0.49037 -0.45609 -0.27506 -0.75676 1.09072 -0.46772 0.58302 -0.22741 0.29558 0.57396 -1.22919 -0.09725 -0.34725 -0.25006 0.15153 -0.01227 -0.16077 -0.05947 0.25597 -0.04537 0.16527 -0.26918 -0.00598 -0.04263 0.18834 -0.50033 -0.24849 0.23007 -0.14417 -0.04522 -0.29237 0.17186 0.02667 -0.00177 0.02975 -0.03330 -0.01673 0.02986 -0.05164 -0.00463 -0.00013 0.00042 0.00141 0.00010 0.00125 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13231 0.85948 0.94467 0.91133 1.33608 1.13494 0.98856 0.52588 0.35128 0.22569 1.13231 0.85947 0.94375 0.91741 1.14087 1.27602 1.04286 0.36387 0.45214 0.29578 1.13228 0.85953 0.94222 0.90152 1.32612 1.12732 1.01298 0.51552 0.39312 0.20889 1.13230 0.85953 0.94658 0.89204 1.34605 1.10395 1.01322 0.52679 0.37383 0.21186 1.13229 0.85943 0.95245 0.86583 1.14664 1.11444 1.21591 0.36536 0.32158 0.42482 1.13249 0.85918 0.97615 0.83796 1.14725 1.18311 1.06670 0.40123 0.37990 0.22303 1.17439 0.81399 0.74340 0.54555 0.89974 0.93862 0.73763 0.03993 0.20248 0.04846 1.17440 0.81405 0.74260 0.56509 0.89896 0.92006 0.74814 0.05865 0.14223 0.02814 1.17440 0.81400 0.74455 0.55168 0.89300 0.77799 0.90153 0.05279 0.06246 0.25440 1.17419 0.81414 0.72860 0.63956 0.87628 0.89743 0.93822 0.08635 0.14028 0.18287 1.17434 0.81416 0.74323 0.61339 0.91990 0.77079 0.92843 0.13885 0.07823 0.18336 1.17460 0.81397 0.81116 0.20427 0.77451 0.84388 0.83933 0.12792 0.14073 0.08724 0.51492 0.19464 0.52240 0.26002 0.52301 0.24121 0.50746 0.23026 0.50837 0.25090 0.51691 0.26623 0.51965 0.25752 0.50321 0.18641 0.49975 0.15094 0.49858 0.17413 0.49926 0.16144 0.47808 0.14508 -1.2267 2.2547 1.6830 3.0694 -65.8536 -75.8104 -69.2271 -6.2370 4.6599 5.0069 4.4434 -5.5134 1.0699 -6.2370 4.6599 5.0069 41.4914 0.6598 3.0650 43.4217 -17.1931 0.1839 -35.8460 8.5344 -2.0243 -4.8931 -1940.1530 -584.2319 -337.6593 -108.1600 -29.2342 -69.1751 -13.2463 5.9039 20.9376 -449.6968 -401.8063 -139.6978 6.4373 13.0561 4.5838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.379146 0.000000 2.677207 2.806556 0.000000 3.782635 4.868966 3.790990 0.000000 5.835803 3.836256 5.873984 5.337445 0.000000 4.444310 3.484055 4.384029 3.044012 2.306788 0.000000 1.493076 2.531305 2.447653 2.937731 4.462514 2.970142 0.000000 2.447813 1.467257 3.092436 4.250436 3.687726 3.063102 1.556692 0.000000 2.455487 2.747476 1.479120 2.476033 4.867302 3.068257 1.547650 2.574611 0.000000 3.703326 2.392861 4.432070 4.611815 2.404925 2.492217 2.598123 1.541485 3.588147 0.000000 3.183163 4.275582 2.507340 1.469588 5.767848 3.601322 2.574745 3.933554 1.541685 4.739800 0.000000 4.512851 3.003547 4.691152 4.101336 1.391208 1.256995 3.106556 2.574081 3.583821 1.518880 4.478928 0.000000 2.133574 3.367350 3.389303 2.445677 4.267304 2.586358 1.103605 2.209382 2.179885 2.629987 2.668625 2.892932 0.000000 2.349250 2.120499 3.595783 5.042143 4.498646 4.090569 2.146793 1.110085 3.363490 2.157634 4.667383 3.498535 2.791715 0.000000 3.380533 2.470815 2.059470 2.796886 4.151742 2.484439 2.174203 2.666073 1.100945 3.362878 2.171040 3.019863 2.663026 3.661171 0.000000 4.499454 2.557965 5.071356 5.668664 2.419976 3.315963 3.532109 2.165055 4.439667 1.101420 5.711060 2.138778 3.704987 2.500361 4.108778 0.000000 3.767310 3.360992 5.081563 4.746430 2.946646 2.944887 2.879692 2.177957 4.138756 1.108140 5.083861 2.135768 2.586212 2.439262 4.111932 1.783517 0.000000 2.960663 4.869999 2.777302 2.064269 6.652001 4.516188 2.889817 4.383877 2.204317 5.341293 1.105759 5.307096 2.997136 4.902920 3.100782 6.328026 5.547261 0.000000 4.140438 4.766491 2.772915 2.141643 6.255905 4.122716 3.519794 4.717578 2.172946 5.513627 1.108261 5.079357 3.702929 5.515967 2.458584 6.415485 5.984089 1.793110 0.000000 0.989641 4.286211 3.276682 3.547934 6.358968 4.765023 2.045028 3.260774 2.880533 4.318761 3.123958 4.997729 2.245908 3.198451 3.886005 5.210960 4.199673 2.645778 4.142383 0.000000 3.153797 1.001208 1.983944 4.781006 4.705241 3.994792 2.559518 2.023157 2.391170 3.255432 3.908724 3.773043 3.564670 2.536224 2.304075 3.537409 4.137798 4.411648 4.294940 4.065106 0.000000 2.076220 3.213465 1.000091 4.074768 6.407296 4.924597 2.434108 3.197198 1.989344 4.658416 2.824919 5.159095 3.393843 3.415001 2.842543 5.316316 5.147149 2.721643 3.293540 2.644580 2.432395 0.000000 4.101110 4.501872 3.956452 0.995236 4.454477 2.150108 2.941499 3.966777 2.524101 4.068542 2.024906 3.307079 2.411713 4.888333 2.460174 5.082964 4.292972 2.881186 2.544610 4.053862 4.572149 4.398607 0.000000 6.456961 4.515769 6.279857 5.364012 0.996669 2.380962 5.013876 4.450837 5.197261 3.277095 5.910704 1.966137 4.736457 5.350596 4.382126 3.402496 3.775234 6.869922 6.275738 6.912611 5.293606 6.900614 4.406365 0.000000 1.1928822 0.6823495 0.5398384 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4424 LenP2D= 15396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.79D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.008840936095 -686.112270318204 -0.103429382109 -686.218394129661 -0.106123811457 -685.304828787202 0.913565342459 -686.220167299171 -0.915338511969 -686.325383967169 -0.105216667998 -686.327735846703 -0.002351879534 -686.328053246132 -0.000317399429 -686.328078068236 -0.000024822105 -686.328001038823 0.000077029414 -686.328000127605 0.000000911218 -686.328001334074 -0.000001206469 -686.328001347985 -0.000000013911 -686.328001369786 -0.000000021801 -686.328001370768 -0.000000000982 -686.328001370781 -0.000000000013 -686.328001370789 -0.000000000008 -686.328001371 17 6.842074614761e+02 -3.192479901012e+03 1.032204457326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.82636556e-01 8.87085206e-01 6.62133411e-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 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001881833 -0.024897588 0.017269077 0.015708060 0.001596785 -0.021560982 -0.006675027 0.032996014 -0.006388430 0.007689916 -0.027092187 0.003924986 0.015635861 -0.002334514 0.028531817 -0.005764793 -0.018639419 -0.038028888 0.003324635 -0.009815195 -0.008242578 -0.000648043 0.004295841 -0.000702370 0.006353028 -0.005564365 -0.007058570 -0.003594504 -0.010862667 0.003760233 -0.004027619 0.005788469 0.004868439 -0.014021454 0.022819663 0.010906524 0.003645876 -0.004958190 0.000317732 -0.005788040 0.005100901 0.012445165 -0.001161103 0.005502053 -0.006534396 0.000262938 0.007267650 -0.001289019 0.001461193 0.000088882 0.004104974 0.004892091 -0.004980008 0.005725823 -0.006704621 0.012038290 -0.001625300 -0.000518597 0.013658715 0.014227103 -0.012209125 0.010128073 -0.007570534 -0.005670860 -0.001076122 0.016969791 0.001213966 -0.002234821 -0.017414751 0.004714391 -0.008826261 -0.006635845 0.038028888 0.011801360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -686.365428073498 -686.365576109276 -0.000148035779 -686.365575385634 0.000000723642 -686.365577997794 -0.000002612160 -686.365690126469 -0.000112128675 -686.365689863413 0.000000263056 -686.365690342622 -0.000000479209 -686.365690454395 -0.000000111773 -686.365690467724 -0.000000013329 -686.365690467946 -0.000000000222 -686.365690467972 -0.000000000026 -686.365690468001 -0.000000000029 -686.365690468 12 6.833674846695e+02 -3.221580243880e+03 1.047310302565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.830762 -18.789616 -18.789238 -18.774700 -18.755448 -18.752808 -10.062766 -9.968339 -9.967057 -9.957324 -9.946555 -9.932307 -1.039504 -0.965416 -0.956733 -0.932996 -0.923795 -0.919851 -0.738392 -0.698624 -0.649384 -0.600067 -0.562415 -0.534286 -0.490978 -0.476788 -0.469772 -0.449068 -0.441290 -0.435012 -0.424533 -0.408512 -0.400986 -0.374639 -0.358885 -0.354299 -0.348402 -0.340716 -0.319594 -0.308587 -0.296106 -0.284129 -0.280235 -0.260491 -0.252534 -0.237422 -0.220063 -0.213457 -0.073659 0.004007 0.024909 0.034608 0.060504 0.083724 0.086596 0.100229 0.110391 0.121045 0.124171 0.135535 0.143174 0.154732 0.164127 0.170681 0.173912 0.181916 0.193960 0.206175 0.213196 0.231046 0.247290 0.255614 0.292559 0.308815 0.314603 0.327334 0.352064 0.354970 0.357446 0.370182 0.384434 0.399075 0.410328 0.420568 0.435125 0.463113 0.481754 0.500622 0.526562 0.535468 0.592033 0.615283 0.630418 0.640860 0.652480 0.658048 0.671084 0.735486 0.753178 0.768616 0.788553 0.798655 0.824275 0.837778 0.850301 0.884469 0.897095 0.909546 0.912239 0.948586 0.961925 0.976963 0.986305 1.011559 1.048864 1.057593 1.064775 1.080118 1.090326 1.128011 1.136791 1.164933 1.215394 1.289799 1.329733 1.354236 1.555765 1.632795 1.662395 1.684507 1.718590 1.787637 22.346412 22.430465 22.536953 22.594541 22.629623 22.636872 41.425065 41.474385 41.490646 41.506398 41.526514 41.543907 29.115820 29.118665 29.116724 29.118368 29.118963 29.118018 15.958493 15.959978 15.958673 15.958289 15.958838 15.954875 2.511933 2.361953 2.849363 2.634534 2.522170 2.599915 1.647854 1.768748 1.702750 1.734155 1.691564 1.710533 1.474657 1.508881 1.642743 1.568723 1.982283 1.610076 1.634779 1.631843 1.473133 1.563023 1.908252 1.616870 1.820634 1.569182 2.090518 2.175684 2.403120 2.177905 2.201465 2.330397 2.317643 2.302291 2.220856 2.267611 2.283941 1.736145 1.584978 1.774527 1.968061 1.798622 1.453496 1.627823 1.813340 1.712441 1.597863 1.987317 1.533041 1.701175 1.871357 1.899820 1.576293 1.521134 1.936695 1.742201 1.536610 1.850859 1.919725 1.831304 1.419864 1.408581 1.822937 2.009098 1.723168 2.007398 2.270073 2.228374 1.871053 2.159820 2.150969 2.238349 1.911591 3.024524 2.115751 2.129927 1.933206 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13236 0.85947 0.94204 0.92508 1.18134 1.13212 1.11927 0.41886 0.40246 0.37411 1.13232 0.85950 0.94078 0.92571 1.13147 1.22271 1.09077 0.35579 0.43848 0.36416 1.13236 0.85946 0.94371 0.92238 1.24634 1.05492 1.13190 0.46072 0.34264 0.35853 1.13234 0.85952 0.94469 0.90704 1.08878 1.09402 1.25636 0.31317 0.38373 0.47848 1.13238 0.85934 0.95797 0.88566 1.13197 1.18063 1.12968 0.35732 0.40552 0.35581 1.13248 0.85923 0.96858 0.85709 1.13575 1.09491 1.16301 0.32190 0.33520 0.41409 1.17445 0.81404 0.74168 0.57911 0.83681 0.90778 0.79733 0.03361 0.18717 0.08996 1.17445 0.81407 0.73943 0.58211 0.87298 0.85042 0.81713 0.03691 0.11805 0.05661 1.17445 0.81405 0.74415 0.55230 0.87452 0.74301 0.93223 0.15747 0.04004 0.15080 1.17423 0.81416 0.73003 0.64291 0.92322 0.88479 0.88961 0.14888 0.14483 0.15595 1.17442 0.81415 0.74252 0.61739 0.88014 0.74131 0.96082 0.10781 0.06134 0.23452 1.17474 0.81395 0.81700 0.23470 0.78056 0.82365 0.79882 0.05018 0.13437 0.13020 0.51200 0.24349 0.51170 0.24224 0.51409 0.20867 0.50482 0.21574 0.50414 0.25430 0.51593 0.29425 0.51355 0.26645 0.48434 0.15244 0.46637 0.15622 0.47104 0.16992 0.47476 0.15675 0.47162 0.14844 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 O O O O C C C C C C H H H H H H H H H H H H -0.487108 -0.461693 -0.452969 -0.458139 -0.396287 -0.282225 -0.161940 -0.062159 -0.183013 -0.508602 -0.334431 0.241823 0.244518 0.246061 0.277244 0.279437 0.241558 0.189819 0.220000 0.363221 0.377409 0.359041 0.368490 0.379945 0.00000 4.51354415e-01 -4.27351671e-01 6.68200217e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1472 -1.0862 1.6984 2.3196 -68.2839 -81.2659 -66.1067 -8.2717 -4.4842 5.2499 3.6016 -9.3804 5.7788 -8.2717 -4.4842 5.2499 31.7873 -11.8088 -1.3946 35.6101 -12.8471 8.1844 17.8223 -23.5761 -5.3871 7.3206 -1516.9712 -782.6625 -364.6278 -27.3875 2.9062 -52.2423 -54.9614 29.4319 -73.8826 -394.8746 -260.8370 -195.7162 34.2252 16.4518 1.1856 0 -686.3656905 4.594E-9 5.394E-5 2.6776966,-6.9741016,4.296405,-6.1498148,-3.333886,3.9031522 C01 [X(C6H12O6)] 0.4513544 -0.4273517 0.6682002 @ -0.000084296 -0.000048401 -0.000083600 0.000130879 0.000037133 0.000067639 -0.000045666 0.000020830 0.000062306 0.000019142 0.000018410 -0.000092771 0.000128228 -0.000006383 -0.000018199 0.000151159 0.000069899 0.000016245 -0.000017583 0.000008875 0.000063915 0.000032077 -0.000056122 -0.000045947 0.000029577 -0.000070628 -0.000010124 -0.000044339 0.000066020 0.000020488 0.000038885 0.000018435 -0.000008045 -0.000242872 -0.000043400 -0.000031849 -0.000025603 -0.000021541 -0.000017856 -0.000001851 0.000011088 -0.000012251 -0.000002282 -0.000004861 0.000041454 0.000023958 -0.000038003 0.000013031 0.000043988 -0.000013810 0.000019392 -0.000000366 0.000004581 0.000013201 0.000000076 -0.000008273 0.000005027 -0.000000922 -0.000001456 -0.000005721 -0.000098571 0.000004696 -0.000018863 -0.000002206 0.000041953 -0.000012549 -0.000030420 0.000000620 0.000022764 -0.000000992 0.000010339 0.000012313 168.06059999999997 AuxInfo=1/0/N:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000152195 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.06059999999997 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13232.inp" -scrdir="/scratch/" chk=000152195-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000152195 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 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000076 0.028636 0.010399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.290789e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 804.5367359470 144 336 144 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 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 0 168.06059999999997 AuxInfo=1/0/N:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.379146 0.000000 2.677207 2.806555 0.000000 3.782635 4.868967 3.790991 0.000000 5.835804 3.836257 5.873985 5.337445 0.000000 4.444310 3.484055 4.384029 3.044012 2.306788 0.000000 1.493077 2.531305 2.447654 2.937731 4.462515 2.970142 0.000000 2.447813 1.467258 3.092436 4.250436 3.687727 3.063102 1.556692 0.000000 2.455487 2.747476 1.479120 2.476033 4.867302 3.068257 1.547651 2.574611 0.000000 3.703326 2.392862 4.432070 4.611815 2.404926 2.492217 2.598122 1.541485 3.588146 0.000000 3.183163 4.275582 2.507341 1.469588 5.767848 3.601322 2.574745 3.933554 1.541685 4.739800 0.000000 4.512851 3.003548 4.691152 4.101336 1.391208 1.256994 3.106556 2.574082 3.583821 1.518880 4.478927 0.000000 2.133575 3.367351 3.389304 2.445676 4.267304 2.586358 1.103605 2.209383 2.179885 2.629986 2.668625 2.892932 0.000000 2.349251 2.120499 3.595783 5.042143 4.498646 4.090568 2.146793 1.110084 3.363490 2.157634 4.667383 3.498536 2.791715 0.000000 3.380533 2.470815 2.059470 2.796887 4.151742 2.484440 2.174204 2.666073 1.100945 3.362878 2.171040 3.019863 2.663027 3.661170 0.000000 4.499455 2.557966 5.071356 5.668664 2.419976 3.315963 3.532109 2.165056 4.439667 1.101420 5.711060 2.138778 3.704987 2.500361 4.108778 0.000000 3.767310 3.360993 5.081563 4.746430 2.946647 2.944886 2.879692 2.177957 4.138756 1.108140 5.083861 2.135769 2.586212 2.439262 4.111933 1.783517 0.000000 2.960662 4.869999 2.777302 2.064269 6.652001 4.516188 2.889817 4.383877 2.204317 5.341292 1.105759 5.307095 2.997136 4.902920 3.100781 6.328026 5.547260 0.000000 4.140437 4.766491 2.772915 2.141643 6.255905 4.122716 3.519794 4.717578 2.172946 5.513626 1.108261 5.079357 3.702929 5.515967 2.458584 6.415485 5.984089 1.793109 0.000000 0.989641 4.286211 3.276682 3.547935 6.358969 4.765023 2.045028 3.260774 2.880533 4.318761 3.123959 4.997730 2.245909 3.198451 3.886005 5.210961 4.199672 2.645778 4.142383 0.000000 3.153797 1.001208 1.983944 4.781007 4.705242 3.994792 2.559519 2.023157 2.391170 3.255433 3.908724 3.773043 3.564670 2.536224 2.304076 3.537410 4.137798 4.411648 4.294941 4.065106 0.000000 2.076220 3.213465 1.000091 4.074769 6.407297 4.924597 2.434109 3.197198 1.989344 4.658416 2.824920 5.159095 3.393844 3.415001 2.842543 5.316316 5.147150 2.721643 3.293540 2.644581 2.432395 0.000000 4.101110 4.501872 3.956452 0.995236 4.454477 2.150108 2.941498 3.966777 2.524101 4.068541 2.024906 3.307078 2.411713 4.888333 2.460174 5.082964 4.292972 2.881186 2.544610 4.053862 4.572149 4.398607 0.000000 6.456962 4.515770 6.279857 5.364012 0.996669 2.380962 5.013876 4.450837 5.197261 3.277096 5.910704 1.966137 4.736457 5.350596 4.382126 3.402495 3.775234 6.869921 6.275738 6.912611 5.293606 6.900614 4.406366 0.000000 C6H12O6 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 0 168.06059999999997 AuxInfo=1/0/N:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1928820 0.6823495 0.5398383 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4424 LenP2D= 15396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.79D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.084977207595 -686.178312924470 -0.093335716875 -686.283169994816 -0.104857070346 -685.403908460304 0.879261534511 -686.258502756266 -0.854594295962 -686.364335097302 -0.105832341036 -686.365298594644 -0.000963497343 -686.365601196959 -0.000302602315 -686.365621531269 -0.000020334310 -686.365724384490 -0.000102853222 -686.365723998040 0.000000386451 -686.365724719779 -0.000000721740 -686.365724775470 -0.000000055691 -686.365724839651 -0.000000064181 -686.365724839926 -0.000000000275 -686.365724839967 -0.000000000040 -686.365724839977 -0.000000000010 -686.365724840 17 6.833673068234e+02 -3.221579990769e+03 1.047310223159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.14D-15 1.33D-09 XBig12= 9.86D+01 4.77D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.14D-15 1.33D-09 XBig12= 3.95D+01 2.41D+00. 72 vectors produced by pass 2 Test12= 6.14D-15 1.33D-09 XBig12= 5.73D-02 3.17D-02. 72 vectors produced by pass 3 Test12= 6.14D-15 1.33D-09 XBig12= 2.18D-05 4.06D-04. 47 vectors produced by pass 4 Test12= 6.14D-15 1.33D-09 XBig12= 1.65D-09 3.40D-06. 3 vectors produced by pass 5 Test12= 6.14D-15 1.33D-09 XBig12= 1.01D-13 3.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 338 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.047 0.897 82.284 2.290 -2.767 71.771 155.717 6.670 136.631 6.110 -0.976 122.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT832.200S Sat Sep 2 12:22:59 2017 -18.83076 -18.78963 -18.78925 -18.77470 -18.75545 -18.75280 -10.06276 -9.96834 -9.96707 -9.95733 -9.94656 -9.93230 -1.03951 -0.96542 -0.95674 -0.93300 -0.92379 -0.91985 -0.73839 -0.69863 -0.64938 -0.60007 -0.56241 -0.53429 -0.49098 -0.47679 -0.46977 -0.44907 -0.44129 -0.43501 -0.42453 -0.40851 -0.40099 -0.37464 -0.35888 -0.35430 -0.34840 -0.34072 -0.31959 -0.30859 -0.29611 -0.28413 -0.28023 -0.26050 -0.25254 -0.23742 -0.22006 -0.21346 -0.07366 0.00400 0.02491 0.03461 0.06049 0.08372 0.08658 0.10023 0.11038 0.12104 0.12417 0.13553 0.14317 0.15473 0.16413 0.17068 0.17390 0.18191 0.19397 0.20617 0.21320 0.23104 0.24729 0.25560 0.29258 0.30886 0.31458 0.32733 0.35204 0.35497 0.35744 0.37017 0.38443 0.39908 0.41034 0.42053 0.43512 0.46310 0.48174 0.50058 0.52654 0.53547 0.59204 0.61528 0.63041 0.64086 0.65248 0.65803 0.67109 0.73547 0.75317 0.76861 0.78855 0.79865 0.82427 0.83778 0.85031 0.88446 0.89710 0.90954 0.91224 0.94859 0.96192 0.97696 0.98631 1.01156 1.04885 1.05760 1.06476 1.08012 1.09032 1.12801 1.13679 1.16492 1.21539 1.28980 1.32974 1.35423 1.55578 1.63279 1.66240 1.68451 1.71858 1.78762 22.34641 22.43046 22.53695 22.59454 22.62962 22.63687 41.42507 41.47438 41.49065 41.50639 41.52651 41.54391 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 O O O O C C C C C C H H H H H H H H H H H H -0.487030 -0.461669 -0.452972 -0.458145 -0.396294 -0.282242 -0.162275 -0.062318 -0.182908 -0.508643 -0.334344 0.241932 0.244635 0.246139 0.277236 0.279430 0.241555 0.189786 0.219979 0.363237 0.377411 0.359061 0.368500 0.379941 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O C C C C C C -0.123794 -0.084258 -0.093912 -0.089645 -0.016353 -0.282242 0.082360 0.183821 0.094327 0.012342 0.075422 0.241932 0.00000 -3.78228423e-01 1.24814896e-01 8.21038620e-01 1.00047355e+02 8.97075011e-01 8.22836254e+01 2.28954662e+00 -2.76737653e+00 7.17712194e+01 -8.0945 -0.0008 -0.0007 0.0005 4.0272 18.7850 40.3296 74.9491 91.8091 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 39.9354 74.8822 91.7848 96.1799 141.7557 156.9058 208.4467 219.3564 250.5616 279.1133 299.9834 336.7807 372.4700 378.1618 452.6176 482.1454 503.4196 522.8645 564.8334 592.4080 665.2495 668.6814 708.9748 721.0124 787.6689 837.2734 880.2932 916.5857 955.5887 970.9555 1000.4227 1029.5401 1043.2572 1068.2894 1092.0329 1098.7579 1152.8495 1188.3584 1216.4803 1220.9774 1238.6775 1267.2289 1281.9661 1299.8507 1317.1094 1351.8021 1372.7267 1378.5465 1384.1351 1394.3184 1416.0425 1429.9184 1486.5121 1641.9018 2974.2563 2984.5249 3007.6593 3047.5285 3053.3472 3089.2939 3099.9615 3376.4347 3430.7417 3499.8771 3504.5633 3582.6360 6.2250 6.2734 5.1884 7.0523 4.3911 8.2306 3.0725 5.7593 5.9165 3.9450 1.5149 2.4039 3.0919 3.3921 2.6958 1.4538 2.2859 3.7821 2.7097 1.1525 2.6576 1.6910 4.6662 1.1383 3.5889 3.5353 2.8577 3.3701 3.6697 5.2270 2.7988 2.5560 2.3760 2.5423 2.3575 1.9732 1.1318 1.1132 1.1953 1.2546 1.2409 1.4852 1.4832 1.2726 1.2285 1.3547 1.5669 1.3535 1.3127 1.2400 1.4677 1.1122 1.0899 7.8562 1.0833 1.0613 1.0671 1.1015 1.0863 1.0869 1.0948 1.0667 1.0638 1.0662 1.0641 1.0667 0.0058 0.0207 0.0258 0.0384 0.0520 0.1194 0.0787 0.1633 0.2189 0.1811 0.0803 0.1606 0.2527 0.2858 0.3254 0.1991 0.3413 0.6092 0.5093 0.2383 0.6930 0.4455 1.3819 0.3487 1.3119 1.4602 1.3047 1.6682 1.9744 2.9034 1.6504 1.5962 1.5236 1.7095 1.6565 1.4036 0.8863 0.9262 1.0422 1.1020 1.1218 1.4053 1.4362 1.2669 1.2557 1.4586 1.7396 1.5155 1.4817 1.4203 1.7340 1.3398 1.4190 12.4784 5.6463 5.5697 5.6876 6.0272 5.9668 6.1119 6.1986 7.1652 7.3772 7.6950 7.7002 8.0670 0.7278 4.5214 3.5609 19.3284 4.4176 0.9884 5.3071 4.1574 20.3412 33.2168 34.1303 27.0052 1.1384 12.3391 47.4173 179.4658 25.1074 67.3192 23.6316 72.3383 49.8769 111.4324 0.3414 326.2192 8.7624 5.7833 33.0991 46.8777 15.7313 51.0670 41.5938 46.4206 161.1003 54.5584 39.2810 110.0189 19.0233 57.6410 40.7172 11.3335 54.6572 21.7080 8.4316 5.2762 10.0740 2.8103 67.9455 19.9177 1.9786 84.5225 14.9303 26.7984 4.6230 271.7265 30.9340 65.5224 9.9896 27.0397 13.8663 19.0511 3.2193 112.2151 34.4518 93.5232 13.7906 14.5173 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.08 0.05 0.10 0.08 0.03 -0.12 0.13 -0.04 0.10 -0.01 0.03 -0.09 -0.15 0.13 0.38 0.00 -0.09 -0.19 -0.03 0.02 -0.03 0.01 -0.01 -0.11 0.08 -0.02 0.01 -0.02 -0.08 -0.14 0.06 -0.02 0.04 -0.04 -0.02 -0.01 -0.09 0.04 -0.08 0.03 -0.03 -0.13 0.13 -0.04 -0.06 0.02 -0.07 -0.24 -0.09 -0.19 -0.12 0.00 0.01 0.14 0.16 -0.06 0.05 -0.12 0.08 0.10 0.09 0.00 -0.07 0.06 -0.03 0.15 0.02 0.02 -0.19 -0.19 0.17 0.48 -0.08 0.13 0.10 -0.09 0.21 -0.10 -0.06 -0.05 0.00 0.32 0.01 0.02 -0.07 -0.22 -0.05 -0.15 -0.04 0.05 -0.03 0.09 -0.02 0.00 0.05 -0.06 0.04 0.03 -0.01 0.00 -0.05 0.08 0.19 -0.08 -0.01 -0.09 -0.09 0.03 -0.09 0.12 -0.09 0.10 -0.01 -0.17 0.07 0.12 -0.01 0.01 -0.09 0.17 0.11 -0.01 0.08 0.17 -0.19 -0.02 0.23 -0.10 0.00 -0.07 0.20 0.04 -0.10 0.15 -0.12 -0.07 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