Gaussian 09 GINC-KIMIK2033 CBGUSER 000088855 EM64L-G09RevD.01 15-Jun-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 200.10399999999993 0 1 AuxInfo=1/0/N:15,14,13,6,7,8,12,10,9,11,4,3,5,1,2/CRV:1.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1/rA:29OOO1O1O1CCCC3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s1s3s8;s4s8;s2s5;s11;s10;s12;s12;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-597.inp" -scrdir="/scratch/" chk=000088855.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088855 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 8 10 11 12 12 13 13 13 14 14 14 15 15 6 9 7 11 9 10 11 7 16 17 18 19 9 10 20 21 13 12 14 15 22 23 24 25 26 27 28 29 1.4313 1.3673 1.4224 1.365 1.2229 1.2297 1.2229 1.5166 1.0955 1.0961 1.0955 1.0961 1.5087 1.5156 1.0955 1.0956 1.5075 1.4896 1.4981 1.3411 1.0935 1.0928 1.0929 1.0949 1.095 1.0954 1.0856 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 7 1 1 1 7 7 16 2 2 2 6 6 18 9 9 9 10 10 20 1 1 3 4 4 8 2 2 5 11 11 14 10 10 10 22 22 23 12 12 12 25 25 26 12 12 28 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 9 11 7 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 3 8 8 8 13 13 5 12 12 14 15 15 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 115.5372 116.0351 109.0433 109.6179 108.5664 109.9696 109.7914 109.8272 109.0371 109.7958 108.7434 109.8706 109.6893 109.6841 116.6066 107.8344 107.7567 107.3969 107.2834 109.8742 125.6523 108.6731 125.6689 123.2483 120.746 115.9955 125.536 109.9115 124.5525 120.3171 117.3121 122.3707 109.7337 109.5759 109.5995 108.9308 108.7635 110.2202 110.5522 110.5547 111.9369 108.7086 107.4746 107.4781 120.8234 122.6801 116.4966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 11 11 11 7 7 1 1 1 16 16 16 17 17 17 10 10 20 20 21 21 9 9 20 20 21 21 4 4 4 8 8 8 2 2 5 5 11 11 11 15 15 15 11 11 14 14 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 6 6 6 9 9 7 7 7 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 7 16 17 3 8 6 18 19 5 12 2 18 19 2 18 19 2 18 19 1 3 1 3 1 3 4 13 4 13 4 13 22 23 24 22 23 24 14 15 14 15 25 26 27 25 26 27 28 29 28 29 179.9982 -59.5648 60.4072 0.0034 179.1829 179.9979 -59.5816 60.4299 0.0028 -179.9451 -60.883 178.7425 58.0969 178.8964 58.5219 -62.1237 57.9459 -62.4287 176.9258 -178.564 0.6154 60.6097 -120.2109 -57.9457 121.2337 -2.3854 178.7712 118.6726 -60.1708 -123.2549 57.9017 2.3594 -117.2032 121.7314 -178.766 61.6714 -59.394 -0.0488 179.9549 -179.9973 0.0064 -60.2694 60.1573 179.947 119.7268 -119.8466 -0.0569 -179.9949 -0.0125 0.0089 179.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6062 LenP2D= 19687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.62D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00129 0.00147 0.00358 0.00402 0.00774 0.00888 0.01203 0.01438 0.02169 0.02257 0.02848 0.02895 0.03016 0.04090 0.04980 0.05263 0.05460 0.05809 0.05832 0.06006 0.06237 0.06943 0.07129 0.07228 0.07280 0.09727 0.10859 0.11250 0.12508 0.13356 0.13629 0.15399 0.15884 0.15943 0.16001 0.16021 0.16060 0.16137 0.16538 0.19987 0.20942 0.22129 0.23083 0.23655 0.24444 0.24980 0.25046 0.25140 0.25320 0.25775 0.26138 0.27628 0.30541 0.31790 0.32209 0.32713 0.33016 0.33909 0.34006 0.34129 0.34134 0.34166 0.34209 0.34245 0.34266 0.34368 0.34425 0.34532 0.34646 0.35075 0.35365 0.35578 0.38382 0.41775 0.46735 0.51597 0.57805 0.71679 0.91210 0.93203 RFO step: Lambda=-1.24869541D-08. 1 2 3 0.00262527 0.00000285 0.00000000 0.00000161 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.81854 2.63151 2.80162 2.65528 2.36967 2.37224 2.37359 2.86317 2.08913 2.08486 2.09018 2.08631 2.87793 2.93293 2.07736 2.09040 2.86653 2.83325 2.86187 2.57402 2.07950 2.09358 2.08842 2.08789 2.08749 2.08437 2.06957 2.07019 2.02938 2.01483 1.87178 1.89182 1.90690 1.93327 1.95776 1.90099 1.86978 1.90694 1.90992 1.93066 1.95519 1.89095 1.94585 1.91971 1.87810 1.90418 1.89327 1.92251 2.15412 1.92844 2.20049 2.09618 2.15375 2.03319 2.12904 1.93785 2.21629 2.07606 2.04170 2.16540 1.92778 1.91062 1.92407 1.90202 1.93546 1.86254 1.93849 1.93830 1.93175 1.85795 1.89725 1.89795 2.11687 2.10485 2.06146 2.87656 -1.31859 0.75070 0.03065 -3.09437 3.09178 -1.09928 0.96848 0.03832 -3.10154 -1.26899 2.93732 0.82561 2.95290 0.87603 -1.23568 0.82471 -1.25216 2.91932 2.06016 -1.06432 -0.05451 3.10420 -2.14898 1.00973 -1.91744 1.23589 0.20625 -2.92360 2.30077 -0.82908 0.18045 -1.91394 2.32550 -2.97331 1.21549 -0.82826 0.02588 -3.12252 -3.11387 0.02092 -1.04867 1.01542 3.12535 2.10025 -2.11885 -0.00892 -3.13517 0.00299 -0.00076 3.13739 0.00002 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 -0.00012 0.00004 -0.00004 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00007 0.00003 0.00000 0.00001 0.00002 0.00003 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00013 -0.00003 -0.00001 -0.00006 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00007 -0.00009 0.00012 -0.00004 -0.00005 -0.00004 0.00009 -0.00006 -0.00002 0.00009 -0.00007 0.00006 0.00003 -0.00009 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00013 0.00011 -0.00010 0.00000 0.00012 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00135 -0.00135 -0.00138 0.00009 0.00015 0.00219 0.00237 0.00229 0.00000 0.00006 0.00026 0.00012 0.00013 0.00032 0.00018 0.00019 0.00027 0.00012 0.00013 -0.00009 -0.00002 -0.00010 -0.00004 -0.00004 0.00003 0.00037 0.00027 0.00045 0.00035 0.00041 0.00031 0.00100 0.00121 0.00108 0.00111 0.00132 0.00119 -0.00011 -0.00014 -0.00004 -0.00007 -0.00012 -0.00014 -0.00010 -0.00009 -0.00011 -0.00007 0.00004 -0.00002 0.00001 -0.00005 0.00006 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00006 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00003 0.00003 -0.00015 -0.00009 0.00002 0.00005 0.00007 0.00010 0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00005 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00005 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00012 -0.00012 -0.00009 0.00017 0.00022 0.00023 0.00024 0.00029 0.00001 -0.00002 0.00014 0.00013 0.00009 0.00014 0.00013 0.00009 0.00012 0.00010 0.00006 -0.00051 -0.00046 -0.00042 -0.00037 -0.00050 -0.00045 0.00043 0.00048 0.00026 0.00031 0.00045 0.00051 0.00025 0.00026 0.00025 0.00020 0.00020 0.00020 0.00010 0.00014 0.00007 0.00011 0.00009 0.00011 0.00008 0.00005 0.00007 0.00004 -0.00011 0.00012 -0.00007 0.00016 0.00003 -0.00015 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00005 -0.00008 0.00001 -0.00001 0.00004 0.00003 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00012 -0.00005 -0.00003 -0.00005 -0.00001 0.00005 0.00002 0.00003 -0.00005 0.00010 -0.00010 0.00014 -0.00006 -0.00002 -0.00019 0.00000 -0.00004 0.00004 0.00016 0.00004 0.00009 0.00004 -0.00014 0.00004 0.00003 -0.00007 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00013 0.00006 -0.00012 0.00002 0.00014 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00147 -0.00147 -0.00147 0.00026 0.00038 0.00242 0.00261 0.00258 0.00001 0.00005 0.00041 0.00024 0.00022 0.00047 0.00030 0.00027 0.00038 0.00022 0.00019 -0.00060 -0.00048 -0.00052 -0.00041 -0.00054 -0.00042 0.00080 0.00075 0.00070 0.00065 0.00087 0.00081 0.00125 0.00147 0.00133 0.00131 0.00152 0.00139 -0.00001 0.00000 0.00003 0.00004 -0.00003 -0.00003 -0.00001 -0.00004 -0.00005 -0.00003 -0.00007 0.00010 -0.00006 0.00011 2.81858 2.63135 2.80166 2.65525 2.36969 2.37223 2.37358 2.86313 2.08912 2.08487 2.09016 2.08632 2.87798 2.93285 2.07737 2.09040 2.86656 2.83328 2.86189 2.57402 2.07950 2.09360 2.08840 2.08789 2.08749 2.08436 2.06956 2.07019 2.02950 2.01479 1.87175 1.89176 1.90689 1.93331 1.95778 1.90101 1.86972 1.90703 1.90982 1.93080 1.95512 1.89093 1.94566 1.91970 1.87806 1.90421 1.89344 1.92254 2.15421 1.92849 2.20035 2.09623 2.15379 2.03311 2.12903 1.93786 2.21630 2.07606 2.04168 2.16542 1.92780 1.91049 1.92413 1.90190 1.93547 1.86269 1.93849 1.93831 1.93174 1.85794 1.89724 1.89797 2.11688 2.10484 2.06147 2.87509 -1.32005 0.74923 0.03091 -3.09399 3.09420 -1.09667 0.97106 0.03832 -3.10149 -1.26858 2.93757 0.82583 2.95337 0.87634 -1.23540 0.82510 -1.25194 2.91951 2.05956 -1.06480 -0.05503 3.10380 -2.14952 1.00931 -1.91664 1.23664 0.20695 -2.92295 2.30163 -0.82827 0.18170 -1.91247 2.32683 -2.97201 1.21701 -0.82688 0.02587 -3.12252 -3.11384 0.02096 -1.04870 1.01539 3.12534 2.10020 -2.11890 -0.00895 -3.13524 0.00309 -0.00082 3.13750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.008728 0.002626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.232167e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 8 10 11 12 12 13 13 13 14 14 14 15 15 6 9 7 11 9 10 11 7 16 17 18 19 9 10 20 21 13 12 14 15 22 23 24 25 26 27 28 29 1.4915 1.3925 1.4826 1.4051 1.254 1.2553 1.2561 1.5151 1.1055 1.1033 1.1061 1.104 1.5229 1.552 1.0993 1.1062 1.5169 1.4993 1.5144 1.3621 1.1004 1.1079 1.1051 1.1049 1.1047 1.103 1.0952 1.0955 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 7 1 1 1 7 7 16 2 2 2 6 6 18 9 9 9 10 10 20 1 1 3 4 4 8 2 2 5 11 11 14 10 10 10 22 22 23 12 12 12 25 25 26 12 12 28 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 9 11 7 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 3 8 8 8 13 13 5 12 12 14 15 15 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 116.2747 115.4415 107.245 108.3931 109.2573 110.768 112.1711 108.9185 107.1303 109.2594 109.4303 110.6186 112.024 108.3435 111.4889 109.991 107.6075 109.1012 108.4766 110.1516 123.4219 110.4918 126.0788 120.1023 123.4011 116.4929 121.9853 111.0305 126.9842 118.9497 116.9808 124.0682 110.4535 109.4704 110.2411 108.9779 110.8935 106.7159 111.0673 111.0564 110.6812 106.4524 108.7042 108.7446 121.2878 120.599 118.1129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 9 9 9 6 6 11 11 11 7 7 1 1 1 16 16 16 17 17 17 10 10 20 20 21 21 9 9 20 20 21 21 4 4 4 8 8 8 2 2 5 5 11 11 11 15 15 15 11 11 14 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 9 9 7 7 7 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 7 16 17 3 8 6 18 19 5 12 2 18 19 2 18 19 2 18 19 1 3 1 3 1 3 4 13 4 13 4 13 22 23 24 22 23 24 14 15 14 15 25 26 27 25 26 27 28 29 28 164.8149 -75.5494 43.0118 1.756 -177.2942 177.1462 -62.984 55.4897 2.1954 -177.7051 -72.7079 168.2962 47.3042 169.1889 50.193 -70.799 47.2526 -71.7433 167.2647 118.0383 -60.9808 -3.1233 177.8576 -123.1276 57.8533 -109.8615 70.8114 11.8172 -167.5099 131.8243 -47.5028 10.3391 -109.6605 133.2414 -170.3582 69.6422 -47.4559 1.4827 -178.9072 -178.4117 1.1985 -60.0842 58.1792 179.0694 120.3352 -121.4014 -0.5112 -179.632 0.1712 -0.0438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:15,14,13,6,7,8,12,10,9,11,4,3,5,1,2/CRV:1.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1/rA:29OOO1O1O1CCCC3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s1s3s8;s4s8;s2s5;s11;s10;s12;s12;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803379 0.000000 2.305231 4.773816 0.000000 4.222126 6.873429 2.691952 0.000000 4.777929 2.301983 6.835853 8.983817 0.000000 1.431342 2.393892 2.713520 5.182029 4.206568 0.000000 2.401155 1.422396 4.205930 6.547283 2.714862 1.516640 0.000000 2.338095 4.884547 2.433768 2.419261 6.876307 3.672936 4.721610 0.000000 1.367308 4.073675 1.222870 2.883796 6.132090 2.367627 3.666508 1.508714 0.000000 3.730393 6.332878 2.923045 1.229675 8.375868 4.932647 6.130691 1.515617 2.573228 0.000000 4.072147 1.364982 6.126916 8.171242 1.222925 3.661665 2.364478 6.071900 5.382782 7.552512 0.000000 4.879047 2.338127 6.875822 8.665577 2.404289 4.715345 3.661653 6.553839 6.073102 7.978845 1.489553 0.000000 4.900537 7.338943 4.421410 2.383279 9.285416 6.221481 7.271619 2.563685 3.929956 1.507496 8.449142 8.731877 0.000000 4.663807 2.710641 6.420034 7.941085 3.732509 4.748782 4.127343 5.970593 5.631024 7.269334 2.591478 1.498062 7.961301 0.000000 6.154765 3.567793 8.201201 9.966499 2.804558 5.961463 4.772017 7.801601 7.378174 9.234976 2.418772 1.341088 9.909536 2.488767 0.000000 2.074075 3.343838 2.684437 5.219767 4.823401 1.095502 2.152948 4.017619 2.646224 5.119478 4.496054 5.681512 6.465430 5.821673 6.873338 0.000000 2.061368 2.632549 2.682943 5.221913 4.617208 1.096093 2.151133 4.012923 2.636569 5.128031 3.928237 4.787250 6.481165 4.615268 6.068231 1.793352 0.000000 3.351192 2.068558 4.819583 7.333466 2.689961 2.151728 1.095548 5.688844 4.498730 7.037261 2.647800 4.011866 8.250924 4.648038 4.984137 2.477027 2.499967 0.000000 2.637483 2.055902 4.616334 6.761396 2.688441 2.149870 1.096140 4.786439 3.933049 6.229730 2.638146 3.997556 7.254459 4.630350 4.971609 2.497914 3.057612 1.791853 0.000000 2.578185 4.630153 3.107533 3.085288 6.667937 3.934797 4.793593 1.095479 2.118647 2.118964 5.739784 5.985131 2.790895 5.233847 7.207180 4.530500 4.151221 5.804499 4.936298 0.000000 2.556007 5.032278 3.111794 3.107827 6.772334 3.909531 4.760665 1.095593 2.117725 2.117565 6.103313 6.683780 2.771857 6.289709 7.857699 4.140897 4.503894 5.764637 4.571854 1.793440 0.000000 5.809584 8.319500 4.980289 2.505899 10.312317 7.061945 8.204970 3.489400 4.711047 2.140471 9.468951 9.753775 1.093543 8.935287 10.948764 7.227409 7.252802 9.145737 8.223294 3.777380 3.753309 0.000000 5.069629 7.225106 4.864072 3.071374 9.184888 6.429392 7.370573 2.832993 4.247240 2.137904 8.266511 8.364757 1.092783 7.474016 9.498931 6.842865 6.616686 8.382911 7.405198 2.617469 3.155559 1.779155 0.000000 5.030790 7.458551 4.846314 3.095982 9.228713 6.384331 7.317599 2.816211 4.223831 2.138270 8.491848 8.849121 1.092872 8.221900 9.972566 6.562224 6.814934 8.322918 7.135920 3.157510 2.578235 1.777370 1.792789 0.000000 4.530259 2.689305 6.000433 7.662988 4.049485 4.434320 4.006367 5.918939 5.388133 7.144115 2.887330 2.143498 7.980146 1.094884 3.201241 5.502717 4.062801 4.403756 4.735155 5.239379 6.391988 8.892109 7.539260 8.354994 0.000000 4.035845 2.687126 5.839097 7.124030 4.048973 4.431040 4.003734 5.068782 4.930440 6.360294 2.886657 2.143638 6.958774 1.095029 3.202035 5.505827 4.425981 4.747106 4.380254 4.275912 5.350929 7.952763 6.453211 7.186200 1.779603 0.000000 5.671570 3.797330 7.356343 8.693431 4.557207 5.826117 5.217375 6.768304 6.561304 7.991399 3.517173 2.161095 8.559067 1.095447 2.627903 6.905342 5.645782 5.706232 5.687658 5.929479 7.106848 9.513290 7.958796 8.846717 1.766093 1.766251 0.000000 6.920048 4.450376 8.908813 10.520408 3.890158 6.828759 5.738812 8.383508 8.069718 9.761560 3.427690 2.114012 10.343013 2.719864 1.085609 7.791621 6.856104 5.988469 5.974227 7.681273 8.488627 11.368588 9.830742 10.446443 3.472850 3.474031 2.395768 0.000000 6.617715 3.970853 8.723218 10.606451 2.520358 6.303784 4.955918 8.401596 7.913289 9.877328 2.642372 2.132251 10.580766 3.491733 1.084839 7.107380 6.513127 5.026878 5.017964 7.903611 8.359338 11.636135 10.240754 10.566239 4.133562 4.134145 3.712159 1.845610 0.000000 1.2090149 0.2082786 0.1886245 -10.03744 -10.03102 -9.99813 -9.96918 -9.96889 -9.92910 -9.92836 -9.90563 -9.90337 -9.89468 -1.04534 -1.03885 -0.97481 -0.96125 -0.95518 -0.75977 -0.74411 -0.71954 -0.67814 -0.63534 -0.62911 -0.57248 -0.53411 -0.51580 -0.49619 -0.46509 -0.45405 -0.45014 -0.44761 -0.42905 -0.42828 -0.41643 -0.40523 -0.39553 -0.39075 -0.38378 -0.38115 -0.36746 -0.35978 -0.34810 -0.34617 -0.34435 -0.33302 -0.31978 -0.31761 -0.30865 -0.27218 -0.26946 -0.24317 -0.23862 -0.23643 -0.19713 -0.08398 -0.06348 -0.04651 0.02907 0.04940 0.06489 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81830 -18.81694 -18.76649 -18.76301 -18.75850 -10.03744 -10.03102 -9.99813 -9.96918 -9.96889 -9.92910 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7.548318 4.745285 5.694114 1.552040 2.541628 0.000000 4.174257 1.405114 6.013319 6.420456 1.256052 3.713428 2.441747 6.118059 5.372358 6.616074 0.000000 5.051909 2.394628 6.687859 6.370350 2.468070 4.792908 3.761837 6.629817 6.058619 6.799754 1.499291 0.000000 4.456770 6.512850 3.208345 2.444049 8.699281 5.487874 6.647463 2.609646 3.217399 1.516900 7.722521 7.884402 0.000000 4.880419 2.736834 6.120916 5.422828 3.788014 4.811903 4.215008 6.068435 5.586877 5.925537 2.596054 1.514434 6.879091 0.000000 6.317605 3.639958 8.039076 7.489928 2.880700 6.049015 4.875692 7.869905 7.372211 8.024128 2.440550 1.362112 9.153208 2.541647 0.000000 2.118334 3.383231 2.928924 6.040939 4.852955 1.105520 2.169247 4.199317 2.835781 5.339632 4.576651 5.777004 5.952851 5.891857 6.980390 0.000000 2.127726 2.587315 2.529543 5.270840 4.643956 1.103263 2.185042 4.050954 2.617617 4.713418 3.954219 4.810257 5.234649 4.582777 6.119602 1.797292 0.000000 3.390599 2.122061 4.892518 7.010201 2.715861 2.167782 1.106073 5.781906 4.578318 6.697917 2.739361 4.122691 7.549033 4.746001 5.099099 2.458561 2.615288 0.000000 2.592763 2.122693 4.715412 6.093800 2.643173 2.183805 1.104026 4.818988 3.977020 5.882506 2.686345 4.067226 6.987045 4.701361 5.034273 2.609165 3.103614 1.791895 0.000000 2.402453 4.720697 3.337922 2.551205 6.366484 3.893726 4.583311 1.099291 2.161587 2.175752 5.709343 6.230682 3.517937 5.826437 7.380375 4.378847 4.370452 5.645550 4.401560 0.000000 3.132998 5.910717 2.782259 3.195624 7.749001 4.435329 5.544008 1.106194 2.135930 2.172717 7.089760 7.688002 2.769854 7.165332 8.924868 4.607463 4.745910 6.482281 5.516169 1.808304 0.000000 5.257010 6.962787 4.065968 2.599311 9.166925 6.220413 7.294206 3.541776 4.114804 2.162992 8.103861 8.069963 1.100422 6.911615 9.295176 6.787627 5.849296 8.188115 7.696014 4.329397 3.819192 0.000000 5.061327 7.385145 3.756935 3.093226 9.512751 6.168056 7.380156 2.942755 3.766233 2.156082 8.602145 8.841332 1.107876 7.898281 10.102251 6.494731 6.022391 8.287299 7.623625 3.830031 2.682494 1.797568 0.000000 4.170565 6.238063 2.446720 3.220565 8.494381 4.968295 6.257656 2.788055 2.854803 2.163863 7.538471 7.810010 1.105146 6.846758 9.131163 5.339419 4.591479 7.056247 6.717244 3.831693 2.927151 1.816507 1.775684 0.000000 4.783573 2.693832 5.693235 5.582724 4.105678 4.496964 4.089480 6.068229 5.376809 5.906330 2.896623 2.171905 6.664566 1.104861 3.265701 5.545458 4.039658 4.497883 4.805134 6.014616 7.134983 6.687528 7.723937 6.476109 0.000000 4.203485 2.689877 5.473925 4.364894 4.082702 4.449225 4.055100 5.111349 4.815381 4.926487 2.883003 2.171610 5.975250 1.104654 3.271106 5.551337 4.313873 4.807595 4.431529 4.830380 6.216309 6.039963 6.958489 6.049327 1.769834 0.000000 5.897668 3.831063 7.035001 5.879264 4.620462 5.898432 5.311543 6.866571 6.513636 6.536178 3.522597 2.165641 7.446049 1.103001 2.668765 6.983575 5.623259 5.813497 5.760216 6.614054 7.971802 7.333394 8.478706 7.499079 1.794140 1.794425 0.000000 7.123177 4.537631 8.727330 7.801172 3.975801 6.938455 5.861555 8.478523 8.075807 8.456035 3.461175 2.145733 9.549040 2.797431 1.095167 7.916448 6.919582 6.121120 6.054688 8.002815 9.560064 9.572243 10.524091 9.591352 3.564143 3.574057 2.465337 0.000000 6.699837 4.005019 8.571061 8.252980 2.552216 6.340735 5.004185 8.412238 7.872865 8.729879 2.629525 2.138828 9.909590 3.534292 1.095496 7.167240 6.540065 5.086816 5.019170 7.857345 9.423722 10.135494 10.818744 9.859796 4.183616 4.185831 3.760611 1.878876 0.000000 0.9052365 0.2610320 0.2187072 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= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6210 LenP2D= 20114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.74D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -764.198250955090 -764.307795633846 -0.109544678756 -764.394888285911 -0.087092652064 -763.848669944323 0.546218341588 -764.569218490459 -0.720548546137 -764.602289613453 -0.033071122994 -764.605332014505 -0.003042401052 -764.605553523505 -0.000221508999 -764.605584154988 -0.000030631484 -764.605590746379 -0.000006591391 -764.605616531017 -0.000025784637 -764.605616223468 0.000000307549 -764.605616653614 -0.000000430147 -764.605616657682 -0.000000004067 -764.605616676581 -0.000000018899 -764.605616677017 -0.000000000437 -764.605616677089 -0.000000000072 -764.605616677108 -0.000000000019 -764.605616677 18 7.621667732440e+02 -3.717105654484e+03 1.226910627173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.87151489e-01 -1.23909730e+00 6.14478230e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009025465 -0.015135876 0.017409541 0.009896189 -0.014461745 -0.015981126 0.002758001 0.029748685 -0.022668063 0.022327727 0.020658511 -0.022453633 -0.018794469 0.036118681 0.027636308 -0.020542658 0.012225513 -0.011582697 0.019782030 0.018213285 0.011418002 0.000176107 -0.000432472 0.001226962 0.019053508 -0.022650727 0.011323762 -0.004144051 -0.009499445 0.005766627 -0.002478624 -0.039783350 -0.020661229 0.005999846 -0.001334684 -0.003194285 0.002090059 0.000189826 0.001424120 0.002461377 -0.002375672 -0.002171859 -0.017446735 -0.006928231 0.003540465 0.001812523 0.007007813 -0.000869571 0.001449194 0.003617228 -0.006654065 -0.002809010 0.007125409 0.000286559 -0.001989489 0.003847224 0.006762854 -0.006272786 -0.007048468 0.005065997 -0.006106965 -0.005451488 0.007223687 0.004232798 0.000264255 -0.001841289 -0.003792202 -0.008894435 0.001998454 -0.001895127 -0.004296697 0.008987282 0.005448532 0.002888739 -0.004228906 0.007401259 0.000482201 0.000598814 -0.004684373 -0.003775528 -0.000213785 -0.002605956 -0.006244149 -0.002341358 -0.002301242 0.005925597 0.004192431 0.039783350 0.012005284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.630784155951 -764.630806739350 -0.000022583399 -764.630806778022 -0.000000038672 -764.630806826976 -0.000000048954 -764.630806881548 -0.000000054572 -764.630806887096 -0.000000005549 -764.630806887247 -0.000000000151 -764.630806887290 -0.000000000043 -764.630806887284 0.000000000006 -764.630806887 9 7.611414260374e+02 -3.722765559944e+03 1.230450972081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825032 -18.812625 -18.778537 -18.772334 -18.761750 -10.050125 -10.031041 -10.010898 -9.976878 -9.972877 -9.935078 -9.933379 -9.911521 -9.904917 -9.895110 -1.027381 -1.012006 -0.968609 -0.949701 -0.932694 -0.751340 -0.737682 -0.714931 -0.670644 -0.630205 -0.617657 -0.565325 -0.534417 -0.504865 -0.496541 -0.468002 -0.448365 -0.441257 -0.430590 -0.428971 -0.416673 -0.413071 -0.403363 -0.396790 -0.383678 -0.379925 -0.374454 -0.365712 -0.350099 -0.349235 -0.343940 -0.342177 -0.335358 -0.326202 -0.317819 -0.308944 -0.276648 -0.263735 -0.246112 -0.240485 -0.231853 -0.215657 -0.089242 -0.084643 -0.057238 0.021790 0.029514 0.051194 0.071408 0.089742 0.102185 0.109559 0.113272 0.116669 0.119579 0.124890 0.136578 0.142028 0.145915 0.157278 0.162730 0.163243 0.171533 0.174918 0.177254 0.186118 0.187368 0.201094 0.205923 0.217633 0.221914 0.234791 0.243995 0.251806 0.259135 0.267333 0.268525 0.279117 0.287874 0.290495 0.307627 0.309733 0.325393 0.331035 0.338817 0.353383 0.363220 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82503 -18.81263 -18.77854 -18.77233 -18.76175 -10.05013 -10.03104 -10.01090 -9.97688 -9.97288 -9.93508 -9.93338 -9.91152 -9.90492 -9.89511 -1.02738 -1.01201 -0.96861 -0.94970 -0.93269 -0.75134 -0.73768 -0.71493 -0.67064 -0.63020 -0.61766 -0.56533 -0.53442 -0.50486 -0.49654 -0.46800 -0.44837 -0.44126 -0.43059 -0.42897 -0.41667 -0.41307 -0.40336 -0.39679 -0.38368 -0.37993 -0.37445 -0.36571 -0.35010 -0.34924 -0.34394 -0.34218 -0.33536 -0.32620 -0.31782 -0.30894 -0.27665 -0.26373 -0.24611 -0.24049 -0.23185 -0.21566 -0.08924 -0.08464 -0.05724 0.02179 0.02951 0.05119 0.07141 0.08974 0.10219 0.10956 0.11327 0.11667 0.11958 0.12489 0.13658 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13244 0.85923 0.95694 0.88927 1.04791 1.16461 1.19635 0.22065 0.36915 0.41045 1.13241 0.85925 0.95167 0.90303 1.08401 1.10646 1.22311 0.26481 0.30687 0.43854 1.13254 0.85916 0.97612 0.85638 1.21196 1.11355 1.05046 0.40068 0.36323 0.28562 1.13257 0.85912 0.98178 0.85864 1.13412 1.11174 1.11325 0.34875 0.26647 0.38461 1.13253 0.85916 0.97608 0.85563 1.18574 1.15366 1.03628 0.36855 0.34377 0.33912 1.17440 0.81414 0.74829 0.62677 0.85423 0.84243 0.89725 0.05523 0.11607 0.14843 1.17438 0.81416 0.74805 0.61476 0.88912 0.77089 0.93843 0.05968 0.07689 0.17277 1.17422 0.81413 0.72851 0.70119 0.94552 0.86900 0.89330 0.20309 0.10046 0.14858 1.17466 0.81399 0.80880 0.23671 0.78913 0.81811 0.82341 0.06282 0.08882 0.09450 1.17474 0.81395 0.79960 0.34587 0.81675 0.84179 0.76037 0.07615 0.03651 0.11152 1.17465 0.81390 0.80799 0.25955 0.77964 0.88220 0.77901 0.10249 0.08475 0.14007 1.17446 0.81404 0.76445 0.36265 0.92763 0.84111 0.79622 -0.10193 -0.03186 0.11490 1.17418 0.81432 0.72746 0.70658 0.87713 0.96003 0.90715 0.15505 0.24460 0.18715 1.17419 0.81431 0.72459 0.72808 0.90610 0.90997 0.91569 0.18030 0.19051 0.20965 1.17446 0.81417 0.75876 0.63916 0.92712 0.89919 0.77287 0.13118 0.25717 0.25334 0.51002 0.26552 0.50666 0.24097 0.50855 0.26347 0.50761 0.24209 0.50433 0.21804 0.50205 0.25800 0.50580 0.24132 0.50166 0.26355 0.49908 0.21931 0.50652 0.25704 0.50517 0.24260 0.51007 0.27435 0.51264 0.25667 0.50745 0.23810 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.247015 -0.270164 -0.249701 -0.191042 -0.250522 -0.277223 -0.259122 -0.577995 0.289055 0.222766 0.175770 0.338318 -0.753662 -0.753393 -0.627426 0.224459 0.252369 0.227978 0.250304 0.277631 0.239951 0.252873 0.234792 0.281608 0.236436 0.252226 0.215577 0.230700 0.254452 0.00000 6.54272038e-01 4.91709864e-01 -1.23700027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6630 1.2498 -0.3144 2.1039 -86.2834 -90.5680 -86.6715 5.8277 9.8835 4.9878 1.5576 -2.7270 1.1694 5.8277 9.8835 4.9878 103.7305 109.4858 -34.6373 -24.3233 -42.8073 -12.8678 23.0601 20.8531 -27.7610 6.0075 -4495.3254 -1327.1040 -427.1345 184.7523 -108.1162 185.2779 -6.3569 -262.8084 -67.9066 -1009.7770 -856.5943 -287.0442 9.5633 -82.6391 33.5361 0 -764.6308069 5.11E-9 1.548E-5 1.1580412,-2.0274935,0.8694523,4.3327754,7.3481163,3.7083201 C01 [X(C10H14O5)] 0.654272 0.4917099 -0.1237 @ 0.000064422 -0.000024886 0.000002042 0.000006176 -0.000008145 0.000001638 0.000015569 -0.000004966 -0.000005076 -0.000002829 0.000000200 0.000001074 0.000009776 -0.000004537 -0.000007438 -0.000022476 0.000023618 -0.000016670 0.000007085 0.000007307 -0.000006877 0.000038281 -0.000053659 -0.000001204 -0.000081748 0.000024122 0.000005653 -0.000021647 0.000015969 0.000021301 -0.000011687 0.000016135 0.000002783 0.000001267 -0.000001695 -0.000002196 0.000006909 0.000003944 -0.000012642 0.000001814 0.000000066 -0.000001269 -0.000004884 -0.000002799 0.000006554 0.000005794 -0.000004820 -0.000000482 0.000004145 -0.000002691 -0.000000977 -0.000002848 0.000000195 0.000002859 0.000001796 0.000000869 0.000000842 -0.000004976 0.000005340 0.000001627 -0.000005424 0.000009459 -0.000000830 -0.000000036 -0.000001826 0.000002553 -0.000000506 -0.000008197 0.000005634 -0.000001518 -0.000001680 0.000003281 0.000000402 0.000000457 -0.000000004 -0.000001054 -0.000000123 0.000000984 -0.000001441 0.000001852 0.000000727 -0.000000211 0.000003992 -0.000001704 -0.000000150 0.000006501 -0.000002185 200.10399999999993 AuxInfo=1/0/N:15,14,13,6,7,8,12,10,9,11,4,3,5,1,2/CRV:1.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1/rA:29OOO1O1O1CCCC3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s1s3s8;s4s8;s2s5;s11;s10;s12;s12;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000088855 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:15,14,13,6,7,8,12,10,9,11,4,3,5,1,2/CRV:1.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1/rA:29OOO1O1O1CCCC3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s1s3s8;s4s8;s2s5;s11;s10;s12;s12;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30624.inp" -scrdir="/scratch/" chk=000088855-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 000088855 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000041 0.118554 0.032032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.331114e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.5422950101 178 416 178 57 57 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:15,14,13,6,7,8,12,10,9,11,4,3,5,1,2/CRV:1.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1/rA:29OOO1O1O1CCCC3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s1s3s8;s4s8;s2s5;s11;s10;s12;s12;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.927065 0.000000 2.331357 4.622134 0.000000 4.030866 5.504123 4.146655 0.000000 4.778015 2.328466 6.764130 7.406469 0.000000 1.491510 2.411809 2.759086 5.285775 4.206815 0.000000 2.420761 1.482556 4.215303 5.961771 2.721494 1.515124 0.000000 2.396518 4.959997 2.478115 2.437015 6.860511 3.784486 4.783436 0.000000 1.392533 4.058554 1.253978 3.426122 6.096089 2.450022 3.698560 1.522934 0.000000 3.494159 5.506200 3.114689 1.255333 7.548319 4.745286 5.694114 1.552040 2.541628 0.000000 4.174258 1.405115 6.013320 6.420456 1.256052 3.713428 2.441747 6.118059 5.372358 6.616074 0.000000 5.051909 2.394628 6.687859 6.370349 2.468071 4.792908 3.761837 6.629817 6.058619 6.799753 1.499291 0.000000 4.456769 6.512850 3.208345 2.444049 8.699282 5.487875 6.647463 2.609646 3.217399 1.516900 7.722521 7.884401 0.000000 4.880419 2.736834 6.120917 5.422827 3.788014 4.811904 4.215008 6.068436 5.586877 5.925536 2.596054 1.514434 6.879091 0.000000 6.317606 3.639959 8.039077 7.489928 2.880700 6.049015 4.875692 7.869905 7.372212 8.024128 2.440550 1.362112 9.153208 2.541646 0.000000 2.118334 3.383231 2.928924 6.040939 4.852956 1.105520 2.169248 4.199316 2.835781 5.339632 4.576651 5.777004 5.952851 5.891857 6.980391 0.000000 2.127727 2.587316 2.529543 5.270840 4.643957 1.103264 2.185043 4.050954 2.617618 4.713418 3.954220 4.810258 5.234649 4.582777 6.119603 1.797293 0.000000 3.390600 2.122062 4.892518 7.010201 2.715861 2.167781 1.106074 5.781906 4.578319 6.697917 2.739362 4.122691 7.549033 4.746001 5.099100 2.458561 2.615288 0.000000 2.592763 2.122693 4.715412 6.093800 2.643173 2.183805 1.104025 4.818988 3.977020 5.882506 2.686346 4.067226 6.987045 4.701362 5.034274 2.609165 3.103615 1.791895 0.000000 2.402453 4.720697 3.337922 2.551205 6.366484 3.893727 4.583311 1.099290 2.161588 2.175752 5.709344 6.230682 3.517937 5.826437 7.380375 4.378847 4.370453 5.645551 4.401560 0.000000 3.132997 5.910717 2.782259 3.195624 7.749001 4.435330 5.544008 1.106194 2.135929 2.172717 7.089759 7.688001 2.769854 7.165332 8.924868 4.607463 4.745910 6.482281 5.516168 1.808303 0.000000 5.257010 6.962787 4.065968 2.599311 9.166925 6.220414 7.294207 3.541777 4.114804 2.162992 8.103861 8.069964 1.100422 6.911615 9.295177 6.787627 5.849297 8.188116 7.696015 4.329396 3.819192 0.000000 5.061326 7.385144 3.756934 3.093227 9.512751 6.168056 7.380156 2.942755 3.766232 2.156082 8.602145 8.841332 1.107876 7.898281 10.102251 6.494730 6.022391 8.287299 7.623624 3.830030 2.682494 1.797568 0.000000 4.170564 6.238063 2.446720 3.220565 8.494381 4.968295 6.257656 2.788055 2.854803 2.163863 7.538471 7.810009 1.105146 6.846757 9.131163 5.339419 4.591479 7.056247 6.717244 3.831693 2.927151 1.816507 1.775684 0.000000 4.783573 2.693832 5.693235 5.582723 4.105678 4.496964 4.089480 6.068229 5.376810 5.906329 2.896623 2.171905 6.664566 1.104862 3.265701 5.545458 4.039658 4.497883 4.805134 6.014616 7.134983 6.687528 7.723937 6.476108 0.000000 4.203485 2.689876 5.473925 4.364893 4.082702 4.449225 4.055100 5.111350 4.815382 4.926487 2.883003 2.171609 5.975250 1.104653 3.271105 5.551338 4.313874 4.807596 4.431529 4.830380 6.216309 6.039964 6.958489 6.049327 1.769834 0.000000 5.897668 3.831063 7.035002 5.879264 4.620463 5.898433 5.311543 6.866571 6.513637 6.536178 3.522597 2.165641 7.446049 1.103001 2.668765 6.983575 5.623259 5.813497 5.760217 6.614055 7.971803 7.333395 8.478706 7.499079 1.794140 1.794425 0.000000 7.123177 4.537631 8.727331 7.801172 3.975801 6.938455 5.861555 8.478523 8.075807 8.456035 3.461175 2.145733 9.549040 2.797431 1.095167 7.916448 6.919582 6.121120 6.054689 8.002816 9.560064 9.572244 10.524091 9.591351 3.564143 3.574057 2.465338 0.000000 6.699837 4.005019 8.571061 8.252980 2.552216 6.340734 5.004184 8.412237 7.872865 8.729879 2.629524 2.138828 9.909590 3.534291 1.095496 7.167239 6.540065 5.086816 5.019170 7.857344 9.423721 10.135494 10.818743 9.859796 4.183615 4.185830 3.760612 1.878876 0.000000 C10H14O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:15,14,13,6,7,8,12,10,9,11,4,3,5,1,2/CRV:1.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1/rA:29OOO1O1O1CCCC3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s1s3s8;s4s8;s2s5;s11;s10;s12;s12;s6;s6;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9052363 0.2610320 0.2187072 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= 7021 NPrTT= 35868 LenC2= 6210 LenP2D= 20114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.74D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -764.241743661890 -764.344700153804 -0.102956491914 -764.426458825679 -0.081758671874 -763.840985064769 0.585473760910 -764.590037548008 -0.749052483239 -764.625319845688 -0.035282297680 -764.630291193670 -0.004971347982 -764.630712835557 -0.000421641887 -764.630745591000 -0.000032755443 -764.630751064253 -0.000005473252 -764.630773565073 -0.000022500820 -764.630773208985 0.000000356088 -764.630773745946 -0.000000536961 -764.630773732708 0.000000013238 -764.630773763878 -0.000000031170 -764.630773764381 -0.000000000503 -764.630773764407 -0.000000000025 -764.630773764421 -0.000000000014 -764.630773764 18 7.611414506707e+02 -3.722765688597e+03 1.230451169151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782569. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.66D-15 1.11D-09 XBig12= 2.11D+02 6.43D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.66D-15 1.11D-09 XBig12= 9.24D+01 2.20D+00. 87 vectors produced by pass 2 Test12= 7.66D-15 1.11D-09 XBig12= 2.32D-01 5.79D-02. 87 vectors produced by pass 3 Test12= 7.66D-15 1.11D-09 XBig12= 7.72D-05 9.16D-04. 56 vectors produced by pass 4 Test12= 7.66D-15 1.11D-09 XBig12= 9.09D-09 1.12D-05. 4 vectors produced by pass 5 Test12= 7.66D-15 1.11D-09 XBig12= 7.32D-13 7.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 408 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.905 -6.212 131.420 15.115 -1.068 90.948 249.503 -24.628 227.096 48.051 -11.099 166.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1200.700S 2017-06-15T22:15:57.000+02:00 -18.82503 -18.81262 -18.77854 -18.77233 -18.76174 -10.05012 -10.03104 -10.01089 -9.97688 -9.97288 -9.93508 -9.93337 -9.91152 -9.90491 -9.89511 -1.02738 -1.01200 -0.96861 -0.94970 -0.93269 -0.75134 -0.73768 -0.71493 -0.67064 -0.63021 -0.61765 -0.56532 -0.53441 -0.50486 -0.49654 -0.46800 -0.44836 -0.44126 -0.43058 -0.42897 -0.41667 -0.41307 -0.40336 -0.39679 -0.38368 -0.37993 -0.37445 -0.36571 -0.35010 -0.34923 -0.34394 -0.34218 -0.33536 -0.32620 -0.31782 -0.30894 -0.27665 -0.26373 -0.24611 -0.24048 -0.23185 -0.21565 -0.08924 -0.08464 -0.05723 0.02179 0.02952 0.05120 0.07141 0.08974 0.10219 0.10957 0.11328 0.11667 0.11958 0.12489 0.13659 0.14204 0.14592 0.15727 0.16274 0.16324 0.17155 0.17492 0.17727 0.18612 0.18737 0.20110 0.20595 0.21766 0.22193 0.23482 0.24400 0.25184 0.25916 0.26734 0.26854 0.27912 0.28789 0.29050 0.30761 0.30973 0.32540 0.33105 0.33883 0.35339 0.36325 0.37012 0.38490 0.39012 0.39533 0.40544 0.43880 0.44318 0.45462 0.46396 0.47045 0.47622 0.49053 0.49779 0.50302 0.55322 0.56815 0.57928 0.59285 0.62674 0.65508 0.68950 0.69879 0.71350 0.74655 0.76132 0.76764 0.79721 0.81097 0.81954 0.84845 0.86067 0.86263 0.87197 0.88476 0.89763 0.91996 0.94543 0.95356 0.97669 0.99247 1.01409 1.04464 1.06884 1.07725 1.08761 1.09811 1.10944 1.12000 1.13007 1.15614 1.19252 1.20789 1.22507 1.29263 1.33476 1.35529 1.60247 1.65002 1.65856 1.71034 1.75664 22.31489 22.33135 22.46531 22.46711 22.53554 22.57943 22.59527 22.61393 22.62435 22.68279 41.47602 41.50444 41.51090 41.52025 41.54920 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.247025 -0.270238 -0.249715 -0.191080 -0.250572 -0.277312 -0.259090 -0.577879 0.289065 0.222821 0.175907 0.338308 -0.753700 -0.753380 -0.627445 0.224461 0.252395 0.227952 0.250304 0.277600 0.239901 0.252891 0.234792 0.281623 0.236451 0.252236 0.215573 0.230732 0.254423 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O C C C C C C C C C C -0.247025 -0.270238 -0.249715 -0.191080 -0.250572 0.199544 0.219166 -0.060378 0.289065 0.222821 0.175907 0.338308 0.015606 -0.049120 -0.142290 0.00000 6.03165017e-01 -4.86802129e-01 2.90254651e-01 1.55905366e+02 -6.21172898e+00 1.31419516e+02 1.51152330e+01 -1.06765559e+00 9.09477001e+01 -10.0215 -8.4449 -3.2721 -0.0003 -0.0002 0.0006 2.4317 15.0232 21.4815 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.6923 14.9637 21.4432 29.2086 51.6083 66.0688 108.8535 135.5279 143.6541 151.7942 178.6903 189.3871 210.0090 267.0103 283.2560 331.3376 364.9868 393.4412 399.8059 437.1049 475.3167 486.1101 512.2633 577.3803 589.3789 631.0215 708.0385 774.8273 783.0902 789.1124 807.8654 864.6673 881.4955 927.7693 949.2016 989.8125 990.6010 1010.2692 1013.2576 1029.2651 1034.8057 1053.9038 1094.4547 1109.9017 1117.2149 1180.6982 1203.9844 1222.3711 1243.4805 1280.8926 1288.8412 1352.8473 1373.2340 1379.5971 1398.0732 1416.0859 1432.1170 1446.6649 1453.6562 1455.4251 1456.8744 1457.6821 1473.1408 1610.6173 1622.7431 1650.6091 1653.1254 2980.5772 2990.3992 3011.5329 3018.7697 3023.3951 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