Gaussian 09 GINC-KIMIK2069 CBGUSER 000198417 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 191.05696099999994 0 1 AuxInfo=1/0/N:13,12,11,8,9,10,7,6,5,2,3,4,1/E:(4,5,6)(10,11,12)/CRV:9.1,13.4/rA:28P4OOOO1CCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s3s6;s4s6;s7;s7;s11;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3036.inp" -scrdir="/scratch/" chk=000198417.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000198417 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 31 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 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 (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 R29 1 1 1 1 2 3 4 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 2 3 4 5 8 9 10 7 8 9 10 11 12 14 15 16 17 18 19 20 13 21 22 23 24 25 26 27 28 1.657 1.6561 1.6556 1.4549 1.4424 1.4441 1.4448 1.557 1.5495 1.5484 1.5449 1.5454 1.5315 1.1214 1.1104 1.1077 1.1074 1.1083 1.1081 1.1075 1.5259 1.108 1.1101 1.0959 1.0991 1.0954 1.0973 1.0963 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 4 1 1 1 7 7 7 8 8 9 6 6 6 11 11 12 2 2 2 6 6 15 3 3 3 6 6 17 4 4 4 6 6 19 7 7 7 13 13 21 7 7 7 23 23 24 11 11 11 26 26 27 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 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 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 8 9 10 8 9 10 9 10 10 11 12 14 12 14 14 6 15 16 15 16 16 6 17 18 17 18 18 6 19 20 19 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 102.5136 102.7565 115.5818 102.8652 115.6371 115.5672 113.5628 113.726 113.8021 109.5462 110.1883 111.6282 107.9624 108.858 108.5722 111.6285 111.9337 106.8307 110.3041 108.0623 107.8723 112.165 104.6604 105.7081 112.2821 112.4696 109.0617 111.9879 104.6426 105.2553 112.5203 112.6145 109.28 111.9629 104.6355 105.338 112.4143 112.7355 109.2155 111.9866 110.078 110.4503 109.5631 108.9851 105.5707 112.5185 110.6306 112.4208 106.663 107.7062 106.5517 111.0065 111.9772 111.9047 107.176 107.1072 107.4003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 12 12 12 14 14 14 6 6 6 11 11 11 14 14 14 7 7 7 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 2 2 2 3 3 3 4 4 4 8 8 8 9 9 9 10 10 10 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 9 9 9 10 10 10 6 15 16 6 17 18 6 19 20 11 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5981 LenP2D= 20228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.39D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00301 0.00389 0.00533 0.00809 0.01137 0.01158 0.03405 0.03502 0.03892 0.04277 0.04437 0.04784 0.04811 0.04949 0.05272 0.05307 0.05363 0.05456 0.05548 0.05578 0.05595 0.05717 0.06020 0.08279 0.08478 0.08556 0.08882 0.10821 0.11272 0.11671 0.11784 0.11892 0.12000 0.12304 0.13129 0.13211 0.15915 0.15978 0.15996 0.16007 0.16019 0.16091 0.16713 0.18106 0.18983 0.19532 0.20297 0.21965 0.23046 0.26969 0.27047 0.27469 0.28680 0.29721 0.29871 0.30189 0.31631 0.32601 0.32783 0.32804 0.32835 0.32858 0.32875 0.32892 0.33123 0.33814 0.33977 0.34046 0.34090 0.34164 0.34286 0.34632 0.34938 0.37278 0.39936 0.39996 0.75282 RFO step: Lambda=-1.90440532D-07. 1 2 3 0.00147912 0.00000153 0.00000000 0.00000270 0.00000237 0.00000237 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 R29 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.30758 3.30463 3.30506 2.96553 2.84058 2.84191 2.84382 2.97160 2.95016 2.94917 2.94352 2.94707 2.93128 2.10333 2.08049 2.09037 2.08493 2.08618 2.08248 2.08650 2.91897 2.09523 2.09228 2.09057 2.08537 2.08636 2.08781 2.09058 2.08751 1.74407 1.74752 2.05573 1.74633 2.05634 2.05457 1.93439 1.94161 1.94348 1.92141 1.93192 1.94921 1.87230 1.89627 1.89061 1.96731 1.96392 1.85078 1.92863 1.87337 1.87333 1.94031 1.81554 1.89029 1.96377 1.93221 1.91731 1.93905 1.81797 1.88220 1.94782 1.94928 1.92220 1.93634 1.81671 1.88221 1.95509 1.94844 1.91942 1.97762 1.90602 1.92554 1.90815 1.88744 1.85499 1.94930 1.92291 1.96320 1.87388 1.88524 1.86514 1.93373 1.93692 1.95619 1.87968 1.87331 1.88081 -0.59764 1.18611 -2.84710 1.18121 -0.60352 -2.85292 -0.60320 1.17871 -2.85393 -0.52437 -2.64202 1.60211 -0.50341 -2.60282 1.63815 -0.50581 -2.61173 1.63300 1.25189 -2.83599 -0.79299 -2.96427 -0.76896 1.27404 -0.85618 1.33913 -2.90105 -2.83592 -0.80748 1.34537 1.34394 -2.91080 -0.75796 -0.69635 1.33209 -2.79825 -2.81701 -0.79636 1.36385 -0.72036 1.30029 -2.82269 1.32364 -2.93889 -0.77869 -2.84582 -0.82392 1.33744 1.31471 -2.94658 -0.78521 -0.71382 1.30807 -2.81374 -2.81581 1.33591 -0.69680 1.25314 -0.87832 -2.91104 -0.78436 -2.91582 1.33465 -1.03621 -3.11716 1.08708 1.17990 -0.90105 -2.98000 -3.06576 1.13648 -0.94247 3.12866 1.04134 -1.06248 -1.02425 -3.11157 1.06780 0.98839 -1.09893 3.08043 0.00001 0.00006 0.00007 0.00008 -0.00012 -0.00011 -0.00013 -0.00005 0.00003 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00008 0.00010 0.00016 -0.00010 -0.00007 -0.00006 -0.00016 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00015 0.00014 -0.00012 0.00008 -0.00010 -0.00007 0.00011 0.00011 0.00015 -0.00019 -0.00005 -0.00014 0.00016 0.00014 0.00010 -0.00015 -0.00003 0.00010 0.00004 0.00001 0.00004 0.00020 0.00013 -0.00006 -0.00016 -0.00003 -0.00007 0.00016 0.00013 -0.00006 -0.00017 -0.00001 -0.00003 0.00011 0.00015 -0.00001 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0.00011 -0.00002 -0.00003 0.00002 0.00001 -0.00134 -0.00127 -0.00119 -0.00125 -0.00148 -0.00147 -0.00118 -0.00096 -0.00108 0.00223 0.00211 0.00223 0.00239 0.00237 0.00247 0.00208 0.00219 0.00222 0.00061 0.00076 0.00070 0.00051 0.00066 0.00060 0.00064 0.00079 0.00073 -0.00134 -0.00073 -0.00152 -0.00124 -0.00063 -0.00142 -0.00142 -0.00081 -0.00159 -0.00125 -0.00072 -0.00126 -0.00147 -0.00095 -0.00149 -0.00131 -0.00078 -0.00132 -0.00141 -0.00105 -0.00161 -0.00122 -0.00086 -0.00141 -0.00134 -0.00098 -0.00154 -0.00230 -0.00198 -0.00198 -0.00268 -0.00236 -0.00236 -0.00221 -0.00189 -0.00190 -0.00064 -0.00065 -0.00053 -0.00041 -0.00041 -0.00030 -0.00082 -0.00082 -0.00071 -0.00154 -0.00152 -0.00159 -0.00178 -0.00176 -0.00182 -0.00175 -0.00172 -0.00179 3.30745 3.30465 3.30516 2.96558 2.84000 2.84142 2.84327 2.97142 2.95029 2.94926 2.94364 2.94711 2.93135 2.10335 2.08057 2.09041 2.08501 2.08617 2.08254 2.08652 2.91888 2.09521 2.09230 2.09055 2.08535 2.08636 2.08781 2.09058 2.08751 1.74425 1.74770 2.05551 1.74632 2.05623 2.05463 1.93480 1.94201 1.94392 1.92121 1.93192 1.94920 1.87232 1.89636 1.89071 1.96737 1.96424 1.85091 1.92852 1.87320 1.87307 1.94081 1.81593 1.89030 1.96345 1.93195 1.91703 1.93952 1.81834 1.88199 1.94744 1.94922 1.92203 1.93668 1.81703 1.88222 1.95469 1.94837 1.91926 1.97760 1.90596 1.92558 1.90794 1.88767 1.85500 1.94936 1.92276 1.96324 1.87393 1.88526 1.86510 1.93365 1.93704 1.95617 1.87964 1.87333 1.88082 -0.59898 1.18484 -2.84829 1.17996 -0.60500 -2.85439 -0.60438 1.17774 -2.85501 -0.52215 -2.63991 1.60434 -0.50102 -2.60045 1.64062 -0.50374 -2.60954 1.63522 1.25250 -2.83523 -0.79229 -2.96376 -0.76830 1.27464 -0.85554 1.33991 -2.90033 -2.83726 -0.80821 1.34385 1.34269 -2.91144 -0.75938 -0.69777 1.33128 -2.79985 -2.81825 -0.79708 1.36258 -0.72183 1.29934 -2.82418 1.32234 -2.93967 -0.78001 -2.84723 -0.82497 1.33584 1.31349 -2.94744 -0.78663 -0.71516 1.30709 -2.81528 -2.81811 1.33393 -0.69879 1.25047 -0.88068 -2.91339 -0.78657 -2.91772 1.33275 -1.03685 -3.11781 1.08655 1.17949 -0.90147 -2.98030 -3.06657 1.13566 -0.94317 3.12712 1.03982 -1.06407 -1.02603 -3.11332 1.06597 0.98664 -1.10065 3.07864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000022 0.008541 0.001479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.373088e-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 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 4 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 2 3 4 5 8 9 10 7 8 9 10 11 12 14 15 16 17 18 19 20 13 21 22 23 24 25 26 27 28 1.7503 1.7487 1.749 1.5693 1.5032 1.5039 1.5049 1.5725 1.5612 1.5606 1.5576 1.5595 1.5512 1.113 1.1009 1.1062 1.1033 1.104 1.102 1.1041 1.5447 1.1087 1.1072 1.1063 1.1035 1.1041 1.1048 1.1063 1.1047 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 4 1 1 1 7 7 7 8 8 9 6 6 6 11 11 12 2 2 2 6 6 15 3 3 3 6 6 17 4 4 4 6 6 19 7 7 7 13 13 21 7 7 7 23 23 24 11 11 11 26 26 27 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 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 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 8 9 10 8 9 10 9 10 10 11 12 14 12 14 14 6 15 16 15 16 16 6 17 18 17 18 18 6 19 20 19 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 99.9279 100.1254 117.7848 100.0575 117.8194 117.7184 110.8327 111.2462 111.353 110.0884 110.6907 111.6815 107.2749 108.6483 108.3241 112.7184 112.5246 106.0417 110.5024 107.3363 107.3336 111.1715 104.0228 108.3054 112.5158 110.7073 109.8537 111.0992 104.1619 107.8419 111.6016 111.6856 110.1337 110.9441 104.0897 107.8428 112.0186 111.6372 109.9749 113.3095 109.2069 110.3255 109.3289 108.1421 106.283 111.6865 110.1744 112.4832 107.3656 108.0163 106.8645 110.7945 110.9776 112.0816 107.6976 107.3326 107.7627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 12 12 12 14 14 14 6 6 6 11 11 11 14 14 14 7 7 7 21 21 21 22 22 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 2 2 2 3 3 3 4 4 4 8 8 8 9 9 9 10 10 10 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 8 8 9 9 9 10 10 10 6 15 16 6 17 18 6 19 20 11 12 14 11 12 14 11 12 14 2 15 16 2 15 16 2 15 16 3 17 18 3 17 18 3 17 18 4 19 20 4 19 20 4 19 20 13 21 22 13 21 22 13 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -34.2425 67.9592 -163.1266 67.6784 -34.579 -163.4601 -34.5608 67.5348 -163.5183 -30.0444 -151.3766 91.7942 -28.8432 -149.1305 93.8589 -28.981 -149.6413 93.5641 71.7279 -162.4902 -45.4348 -169.84 -44.0581 72.9974 -49.0554 76.7264 -166.2181 -162.4863 -46.265 77.0838 77.002 -166.7767 -43.4279 -39.8981 76.3231 -160.328 -161.4026 -45.6278 78.1426 -41.2736 74.5011 -161.7284 75.8391 -168.3861 -44.6157 -163.0534 -47.2074 76.6299 75.3274 -168.8266 -44.9893 -40.8989 74.947 -161.2156 -161.3341 76.542 -39.924 71.7998 -50.3241 -166.7901 -44.9405 -167.0644 76.4696 -59.3706 -178.6002 62.2851 67.603 -51.6266 -170.7413 -175.655 65.1154 -53.9993 179.259 59.6643 -60.8757 -58.6851 -178.2798 61.1802 56.6306 -62.9641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.05696099999994 AuxInfo=1/0/N:13,12,11,8,9,10,7,6,5,2,3,4,1/E:(4,5,6)(10,11,12)/CRV:9.1,13.4/rA:28P4OOOO1CCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s3s6;s4s6;s7;s7;s11;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.657007 0.000000 1.656107 2.584092 0.000000 1.655642 2.588118 2.589375 0.000000 1.454895 2.635210 2.635225 2.633816 0.000000 2.696722 2.483532 2.481418 2.478667 4.151616 0.000000 4.253502 3.832407 3.837150 3.851552 5.708373 1.557049 0.000000 2.595580 1.442393 2.879921 2.966413 3.888654 1.549516 2.537676 0.000000 2.598585 2.965789 1.444089 2.889368 3.891735 1.548428 2.546786 2.505692 0.000000 2.599880 2.893418 2.967814 1.444800 3.892340 1.544903 2.566002 2.516987 2.511605 0.000000 5.036384 4.343312 5.044915 4.390412 6.444633 2.566430 1.545415 3.043213 3.928325 3.035134 0.000000 5.042477 5.038592 4.350262 4.405320 6.453368 2.559583 1.531525 3.908951 2.971725 3.116503 2.525169 0.000000 6.444052 5.610752 6.297613 5.903460 7.861970 3.888723 2.546081 4.220036 5.066333 4.540295 1.525929 3.191710 0.000000 4.688434 4.061806 4.072616 4.638589 6.111881 2.166365 1.121422 2.694897 2.774841 3.506905 2.172687 2.158087 2.629275 0.000000 3.347566 2.030800 3.919342 3.399828 4.542125 2.222320 2.805583 1.110382 3.499260 2.817057 2.698073 4.268219 3.821065 3.053190 0.000000 3.262177 2.042728 3.170698 3.943829 4.446272 2.222637 2.848958 1.107735 2.742898 3.502912 3.500074 4.227876 4.368028 2.542114 1.806498 0.000000 3.345813 3.392275 2.029868 3.923430 4.540860 2.222077 2.803216 2.798424 1.107442 3.501679 4.257161 3.285005 5.141471 2.571322 3.825063 2.576468 0.000000 3.261581 3.943850 2.038589 3.182891 4.443940 2.223876 2.884656 3.497148 1.108262 2.753572 4.300507 2.708942 5.399785 3.266837 4.394711 3.807401 1.806977 0.000000 3.343535 3.926172 3.392031 2.030821 4.536963 2.218098 2.844196 3.506520 2.803962 1.108055 3.405718 2.806773 4.810704 3.869765 3.843910 4.393804 3.829509 2.587847 0.000000 3.267574 3.192716 3.947032 2.039731 4.450153 2.221663 2.891206 2.766741 3.501390 1.107499 2.757333 3.599895 4.263187 3.869118 2.610771 3.827490 4.394925 3.816361 1.806132 0.000000 5.264313 4.813721 5.398279 4.281682 6.624418 2.986505 2.188986 3.696961 4.346452 2.895362 1.108004 2.657632 2.165271 3.082989 3.322108 4.360242 4.883126 4.521443 3.029149 2.431363 0.000000 4.721447 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0.25615 0.51639 0.24945 0.51330 0.25628 0.51405 0.26761 0.51510 0.26829 -9.0384 1.1661 -0.3781 9.1212 -109.2122 -86.0773 -85.9175 2.6745 -0.4710 -0.0471 -15.4765 7.6583 7.8181 2.6745 -0.4710 -0.0471 -112.9331 8.3553 -3.2659 -14.6130 8.3050 1.6021 -12.7986 2.3726 5.6590 1.0152 -3017.1565 -586.3968 -392.7766 45.2258 7.4817 19.4117 -14.8382 11.2028 -6.2540 -557.5499 -528.1362 -164.3910 -0.7951 16.3987 5.1454 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 0 191.05696099999994 AuxInfo=1/0/N:13,12,11,8,9,10,7,6,5,2,3,4,1/E:(4,5,6)(10,11,12)/CRV:9.1,13.4/rA:28P4OOOO1CCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s3s6;s4s6;s7;s7;s11;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.750297 0.000000 1.748734 2.678999 0.000000 1.748965 2.683050 2.680521 0.000000 1.569289 2.843763 2.842914 2.841609 0.000000 2.811701 2.528200 2.527247 2.523239 4.380986 0.000000 4.384010 3.884026 3.886892 3.899161 5.953287 1.572502 0.000000 2.682244 1.503169 2.762105 3.137350 4.090606 1.561159 2.568339 0.000000 2.688069 3.136547 1.503873 2.776869 4.096072 1.560636 2.577310 2.513923 0.000000 2.690770 2.782041 3.139565 1.504885 4.097582 1.557642 2.590146 2.533494 2.527914 0.000000 5.193723 4.390217 5.127640 4.485812 6.716035 2.607503 1.559520 3.200941 3.970844 2.999890 0.000000 5.189756 5.120615 4.421946 4.448166 6.713403 2.597635 1.551167 3.938971 2.926798 3.273431 2.555928 0.000000 6.645206 5.725349 6.408488 6.017459 8.179079 3.966442 2.593158 4.410995 5.166347 4.532028 1.544654 3.194020 0.000000 4.799981 4.107835 4.084669 4.677314 6.338122 2.163083 1.113035 2.632729 2.876550 3.503784 2.169197 2.161883 2.696200 0.000000 3.550805 2.067270 3.854884 3.785426 4.874075 2.228377 2.739254 1.100950 3.491402 2.942312 2.819503 4.264459 3.901044 2.772075 0.000000 3.162698 2.127824 2.757565 3.961307 4.444409 2.209547 2.963210 1.106176 2.624413 3.482677 3.831806 4.237064 4.801022 2.618508 1.806356 0.000000 3.548264 3.759442 2.071425 3.867951 4.874102 2.218254 2.732826 2.892095 1.103300 3.499254 4.257218 2.986917 5.196512 2.622855 3.818971 2.590373 0.000000 3.181355 3.976447 2.120781 2.801903 4.459970 2.219811 2.994601 3.477683 1.103958 2.668777 4.337155 2.808619 5.529245 3.512210 4.381664 3.713662 1.809556 0.000000 3.550831 3.872550 3.768727 2.070391 4.873571 2.219848 2.768041 3.506797 2.917376 1.102000 3.127527 2.927663 4.557057 3.826149 3.875946 4.373845 3.848993 2.650917 0.000000 3.181403 2.802990 3.975589 2.121795 4.459723 2.216674 2.995947 2.676767 3.486587 1.104126 2.851875 3.921377 4.369984 3.867759 2.683722 3.761489 4.377588 3.755423 1.806876 0.000000 5.359727 4.791127 5.455117 4.307632 6.830209 2.983656 2.190687 3.833893 4.300143 2.821786 1.108747 2.711762 2.179222 3.079414 3.532609 4.621840 4.777732 4.427321 2.639677 2.609870 0.000000 4.920597 3.825553 5.134958 4.393473 6.362226 2.716934 2.203973 2.781383 4.236829 3.017991 1.107187 3.509014 2.162605 2.621020 2.086918 3.516542 4.594506 4.779161 3.458432 2.553022 1.773011 0.000000 5.164569 5.320242 4.608984 4.092376 6.621026 2.865454 2.213192 4.361790 3.201741 2.987521 2.885684 1.106282 3.717993 3.100826 4.700096 4.857762 3.567443 2.776032 2.300299 3.664048 2.599557 3.812601 0.000000 6.244639 6.025582 5.471451 5.487435 7.783985 3.551476 2.191940 4.739095 3.974062 4.219956 2.732844 1.103532 2.803558 2.529511 4.887947 4.975736 3.876801 3.882078 3.825553 4.711969 2.911757 3.801233 1.780559 0.000000 5.196121 5.337369 4.096283 4.676507 6.652169 2.899455 2.221456 4.204784 2.624285 3.771040 3.530470 1.104052 4.121469 2.491647 4.743706 4.280596 2.418535 2.407398 3.487283 4.598216 3.779981 4.387275 1.788383 1.773027 0.000000 7.307244 6.288254 7.271140 6.593869 8.794318 4.775186 3.549539 5.097867 6.095915 5.106075 2.195064 4.166126 1.104820 3.732180 4.415586 5.587381 6.215898 6.446643 5.120946 4.730688 2.519117 2.486804 4.520391 3.752315 5.154179 0.000000 6.815380 5.745674 6.458046 6.461940 8.335279 4.185946 2.857665 4.343824 5.290930 5.045081 2.198491 3.638235 1.106287 2.510303 3.802180 4.502787 5.132324 5.817531 5.240056 4.920622 3.106059 2.531662 4.388318 3.262439 4.371051 1.785388 0.000000 7.180106 6.465248 6.761886 6.439908 8.739494 4.402881 2.883240 5.118763 5.387318 4.962268 2.211140 2.911746 1.104664 3.022525 4.779827 5.449509 5.344023 5.576538 4.768719 4.974523 2.554299 3.101028 3.416628 2.184953 3.800827 1.779916 1.786002 0.000000 1.6242542 0.4258731 0.4035781 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5957 LenP2D= 20043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.56D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -954.605250723723 -954.496539985174 0.108710738549 -954.896668853025 -0.400128867852 -954.958445058991 -0.061776205966 -955.071089796158 -0.112644737167 -955.076694986207 -0.005605190049 -955.077476362340 -0.000781376133 -955.077491510674 -0.000015148334 -955.077492425009 -0.000000914335 -955.077397699733 0.000094725276 -955.077397872715 -0.000000172981 -955.077397908260 -0.000000035545 -955.077398060139 -0.000000151879 -955.077398067164 -0.000000007025 -955.077398067640 -0.000000000476 -955.077398067670 -0.000000000030 -955.077398067681 -0.000000000011 -955.077398068 17 9.523665407050e+02 -4.373708940825e+03 1.402205901910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.55599464e+00 4.58796699e-01 -1.48749309e-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 15 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.047443798 0.006387323 -0.003555124 0.006243341 -0.027448508 -0.011359800 0.012780974 0.021905216 -0.016316627 0.006922650 0.001887023 0.028981972 0.134421035 -0.018536149 0.007374064 -0.006594464 0.001616040 -0.004964514 0.002541266 -0.002632573 -0.003276182 -0.022800923 -0.012490756 -0.009378283 -0.018442994 0.019355787 -0.005780741 -0.023403005 0.000794892 0.017234318 0.002230741 -0.006056826 0.001775650 -0.005884463 0.006264761 -0.001529944 -0.005885809 -0.002693327 0.001764559 0.001617246 -0.001270970 0.005432413 -0.000920099 0.005835406 -0.003318772 -0.006014879 0.002756568 0.001466310 -0.006683609 -0.000278887 0.002575588 -0.004890742 -0.002989504 -0.001219645 -0.004536877 -0.002768316 -0.002751873 -0.004724322 0.002657344 -0.002704165 0.000109029 0.001511424 0.000175108 -0.004101447 0.002000201 0.000449107 0.001859635 -0.000299441 0.005457262 -0.003299715 -0.000178785 -0.000693068 0.001434563 0.004721556 -0.002861443 -0.002970457 -0.003643316 0.002327218 0.001378868 -0.000990787 -0.006249536 -0.002941745 0.004584605 0.000946145 0.134421035 0.017793934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.113060728758 -955.113098422731 -0.000037693972 -955.113096893833 0.000001528898 -955.113098940796 -0.000002046963 -955.113098999158 -0.000000058363 -955.113099020698 -0.000000021540 -955.113099025143 -0.000000004445 -955.113099025248 -0.000000000105 -955.113099025271 -0.000000000023 -955.113099025 9 9.510669368808e+02 -4.317302323707e+03 1.375112347371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 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 -76.524796 -18.804976 -18.804703 -18.804680 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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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74229 1.22724 0.95508 1.02605 1.02601 0.30159 1.83281 1.82782 1.82779 0.16334 0.16603 0.16604 0.60784 0.53266 0.53215 0.09483 0.29789 0.29865 1.13252 0.85922 0.94867 0.95101 0.99584 1.11178 1.26473 0.29907 0.41628 0.47518 1.13252 0.85922 0.94820 0.95190 1.01288 1.16223 1.19826 0.31814 0.41770 0.45939 1.13252 0.85922 0.94858 0.95100 0.96692 1.29486 1.11079 0.28388 0.50528 0.40970 1.13278 0.85891 0.98026 0.99586 0.91263 1.19148 1.19473 0.31870 0.48538 0.48689 1.17435 0.81394 0.71996 0.51727 0.87700 0.85104 0.85029 0.20766 -0.02983 -0.02982 1.17437 0.81406 0.71902 0.61444 0.82777 0.86390 0.90499 0.00990 0.01153 0.14463 1.17445 0.81405 0.74244 0.64460 0.71476 0.92098 0.93054 0.07071 0.14990 0.15562 1.17446 0.81406 0.74279 0.65217 0.68460 0.91273 0.96838 0.05518 0.10143 0.21930 1.17444 0.81406 0.74247 0.64500 0.67604 0.98038 0.91246 0.04290 0.22998 0.09184 1.17430 0.81423 0.72254 0.63175 0.86613 0.88883 0.89945 0.06643 0.14737 0.16865 1.17423 0.81429 0.72100 0.72072 0.92348 0.87381 0.91366 0.22753 0.15317 0.22193 1.17424 0.81434 0.72310 0.69942 0.86805 0.92295 0.91374 0.14138 0.23115 0.21819 0.51382 0.28901 0.51498 0.24889 0.51236 0.24906 0.51355 0.25002 0.51409 0.23732 0.51430 0.25080 0.51421 0.23770 0.51432 0.27631 0.51659 0.28228 0.51071 0.27765 0.51081 0.25942 0.51326 0.25371 0.51001 0.26264 0.51012 0.27660 0.51198 0.27300 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 P O O O O C C C C C C C C H H H H H H H H H H H H H H H 1.373880 -0.454294 -0.460429 -0.462754 -0.557622 0.048141 -0.084620 -0.318051 -0.325095 -0.309571 -0.379670 -0.743825 -0.706555 0.197171 0.236136 0.238577 0.236423 0.248588 0.234898 0.248089 0.209370 0.201134 0.211640 0.229764 0.233023 0.227347 0.213278 0.215028 0.00000 -3.45219066e+00 3.86009844e-01 -1.94804971e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7746 0.9811 -0.4951 8.8431 -107.7341 -86.7295 -86.7164 2.2331 -0.7396 -0.0859 -14.0074 6.9971 7.0103 2.2331 -0.7396 -0.0859 -121.4825 10.4803 -5.2827 -17.9444 7.0316 -0.0279 -16.7934 -0.7745 3.8474 1.2595 -3205.0936 -602.3563 -405.5211 48.7781 1.3341 28.8828 -4.1483 10.1999 4.8720 -585.0566 -558.4494 -166.1120 3.2338 17.0437 -0.5486 0 -955.113099 8.016E-9 5.154E-5 -10.414168,5.2022017,5.2119663,1.6602919,-0.5498981,-0.0638378 C01 [X(C8H15O4P1)] -3.4521907 0.3860098 -0.194805 @ 0.000007410 -0.000047206 -0.000017186 -0.000111327 0.000042810 -0.000087391 -0.000117580 0.000105889 0.000045672 -0.000178594 -0.000039412 0.000042617 0.000076885 -0.000029774 -0.000010153 -0.000123354 0.000024621 -0.000007390 0.000062481 -0.000010727 0.000003832 0.000185207 -0.000066662 0.000074059 0.000136954 -0.000064722 -0.000041057 0.000180310 0.000015472 0.000016763 -0.000026357 -0.000017324 -0.000003079 -0.000007001 0.000021721 0.000011866 0.000021586 0.000026630 0.000003088 -0.000004808 -0.000001009 -0.000001629 -0.000027143 0.000002573 -0.000010463 -0.000020677 0.000003864 -0.000007549 -0.000026206 0.000003923 -0.000002988 0.000004947 0.000008280 -0.000002536 -0.000021113 0.000002619 -0.000009258 -0.000013701 -0.000006057 0.000007804 -0.000006375 0.000006028 -0.000007053 -0.000000861 -0.000002898 0.000009407 -0.000004905 0.000001595 -0.000010506 0.000018061 0.000003518 -0.000002391 0.000006081 0.000007811 0.000011663 0.000006738 -0.000000709 -0.000013965 -0.000013485 0.000015004 -0.000001013 -0.000003172 -0.000005856 0.000008836 191.05696099999994 AuxInfo=1/0/N:13,12,11,8,9,10,7,6,5,2,3,4,1/E:(4,5,6)(10,11,12)/CRV:9.1,13.4/rA:28P4OOOO1CCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s3s6;s4s6;s7;s7;s11;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000198417 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H15O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.05696099999994 0 1 AuxInfo=1/0/N:13,12,11,8,9,10,7,6,5,2,3,4,1/E:(4,5,6)(10,11,12)/CRV:9.1,13.4/rA:28P4OOOO1CCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s3s6;s4s6;s7;s7;s11;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3676.inp" -scrdir="/scratch/" chk=000198417-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 000198417 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 31 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 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 (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| 0.000201 0.000058 0.005717 0.001785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.024346e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1036.0099435387 168 384 168 55 55 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 28 28 28 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 0 191.05696099999994 AuxInfo=1/0/N:13,12,11,8,9,10,7,6,5,2,3,4,1/E:(4,5,6)(10,11,12)/CRV:9.1,13.4/rA:28P4OOOO1CCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s3s6;s4s6;s7;s7;s11;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.750298 0.000000 1.748735 2.678999 0.000000 1.748965 2.683050 2.680522 0.000000 1.569288 2.843763 2.842914 2.841609 0.000000 2.811701 2.528200 2.527247 2.523239 4.380986 0.000000 4.384010 3.884025 3.886892 3.899161 5.953287 1.572502 0.000000 2.682244 1.503169 2.762105 3.137350 4.090606 1.561159 2.568339 0.000000 2.688069 3.136547 1.503872 2.776869 4.096071 1.560636 2.577310 2.513923 0.000000 2.690770 2.782041 3.139565 1.504885 4.097582 1.557641 2.590145 2.533494 2.527913 0.000000 5.193724 4.390217 5.127640 4.485812 6.716035 2.607503 1.559520 3.200941 3.970844 2.999890 0.000000 5.189756 5.120615 4.421945 4.448167 6.713403 2.597635 1.551167 3.938971 2.926799 3.273430 2.555928 0.000000 6.645206 5.725349 6.408488 6.017459 8.179079 3.966442 2.593158 4.410995 5.166348 4.532028 1.544654 3.194021 0.000000 4.799981 4.107834 4.084668 4.677313 6.338121 2.163083 1.113035 2.632729 2.876550 3.503783 2.169196 2.161884 2.696201 0.000000 3.550805 2.067269 3.854884 3.785425 4.874075 2.228378 2.739254 1.100950 3.491402 2.942312 2.819504 4.264460 3.901045 2.772075 0.000000 3.162699 2.127823 2.757565 3.961307 4.444409 2.209548 2.963211 1.106176 2.624414 3.482677 3.831806 4.237065 4.801023 2.618508 1.806357 0.000000 3.548265 3.759442 2.071424 3.867952 4.874102 2.218255 2.732827 2.892096 1.103300 3.499254 4.257218 2.986917 5.196514 2.622856 3.818972 2.590373 0.000000 3.181356 3.976447 2.120781 2.801903 4.459970 2.219811 2.994601 3.477684 1.103959 2.668777 4.337155 2.808618 5.529245 3.512210 4.381664 3.713662 1.809556 0.000000 3.550831 3.872550 3.768727 2.070392 4.873571 2.219847 2.768041 3.506797 2.917375 1.102000 3.127528 2.927662 4.557057 3.826149 3.875946 4.373845 3.848993 2.650916 0.000000 3.181403 2.802990 3.975589 2.121795 4.459723 2.216673 2.995947 2.676766 3.486586 1.104126 2.851875 3.921377 4.369984 3.867758 2.683721 3.761489 4.377588 3.755423 1.806876 0.000000 5.359726 4.791126 5.455116 4.307632 6.830208 2.983655 2.190686 3.833892 4.300143 2.821786 1.108747 2.711762 2.179222 3.079414 3.532609 4.621840 4.777732 4.427321 2.639677 2.609869 0.000000 4.920598 3.825554 5.134958 4.393473 6.362227 2.716934 2.203974 2.781384 4.236830 3.017992 1.107187 3.509015 2.162605 2.621020 2.086918 3.516544 4.594507 4.779162 3.458432 2.553022 1.773011 0.000000 5.164569 5.320241 4.608984 4.092376 6.621025 2.865453 2.213192 4.361790 3.201741 2.987521 2.885684 1.106281 3.717993 3.100825 4.700096 4.857762 3.567443 2.776032 2.300298 3.664048 2.599556 3.812601 0.000000 6.244640 6.025582 5.471451 5.487435 7.783985 3.551476 2.191940 4.739095 3.974062 4.219955 2.732843 1.103532 2.803558 2.529510 4.887947 4.975737 3.876801 3.882078 3.825553 4.711969 2.911758 3.801234 1.780559 0.000000 5.196121 5.337369 4.096282 4.676507 6.652169 2.899455 2.221456 4.204784 2.624285 3.771040 3.530470 1.104053 4.121470 2.491647 4.743706 4.280596 2.418534 2.407398 3.487283 4.598216 3.779981 4.387276 1.788384 1.773028 0.000000 7.307245 6.288254 7.271140 6.593870 8.794318 4.775186 3.549539 5.097867 6.095915 5.106075 2.195063 4.166126 1.104820 3.732180 4.415587 5.587382 6.215899 6.446643 5.120946 4.730687 2.519118 2.486804 4.520390 3.752316 5.154180 0.000000 6.815381 5.745674 6.458045 6.461940 8.335279 4.185946 2.857665 4.343824 5.290929 5.045081 2.198490 3.638236 1.106287 2.510302 3.802180 4.502787 5.132324 5.817530 5.240056 4.920622 3.106060 2.531662 4.388317 3.262439 4.371051 1.785388 0.000000 7.180107 6.465247 6.761886 6.439908 8.739493 4.402881 2.883240 5.118763 5.387318 4.962268 2.211140 2.911746 1.104664 3.022525 4.779828 5.449509 5.344023 5.576538 4.768719 4.974522 2.554299 3.101028 3.416627 2.184953 3.800827 1.779917 1.786003 0.000000 C8H15O4P 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 0 191.05696099999994 AuxInfo=1/0/N:13,12,11,8,9,10,7,6,5,2,3,4,1/E:(4,5,6)(10,11,12)/CRV:9.1,13.4/rA:28P4OOOO1CCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s3s6;s4s6;s7;s7;s11;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6242542 0.4258730 0.4035781 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= 6328 NPrTT= 31193 LenC2= 5957 LenP2D= 20043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.56D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -954.640041968878 -954.302574890782 0.337467078096 -954.773948370327 -0.471373479545 -955.047980323765 -0.274031953438 -955.098615709918 -0.050635386153 -955.111571278936 -0.012955569018 -955.112949805213 -0.001378526277 -955.113025876226 -0.000076071013 -955.113035226447 -0.000009350221 -955.113039682680 -0.000004456233 -955.113091469989 -0.000051787310 -955.113091230353 0.000000239637 -955.113091725711 -0.000000495358 -955.113091931592 -0.000000205881 -955.113091944081 -0.000000012488 -955.113091944760 -0.000000000679 -955.113091944898 -0.000000000138 -955.113091944925 -0.000000000027 -955.113091945 18 9.510669500274e+02 -4.317302289008e+03 1.375112303497e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.14D-15 1.15D-09 XBig12= 1.67D+02 3.92D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.14D-15 1.15D-09 XBig12= 6.47D+01 1.56D+00. 84 vectors produced by pass 2 Test12= 7.14D-15 1.15D-09 XBig12= 1.76D-01 1.15D-01. 84 vectors produced by pass 3 Test12= 7.14D-15 1.15D-09 XBig12= 4.47D-05 9.04D-04. 49 vectors produced by pass 4 Test12= 7.14D-15 1.15D-09 XBig12= 9.67D-09 9.16D-06. 6 vectors produced by pass 5 Test12= 7.14D-15 1.15D-09 XBig12= 6.75D-13 1.38D-07. 1 vectors produced by pass 6 Test12= 7.14D-15 1.15D-09 XBig12= 3.34D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 392 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.973 -1.695 101.301 1.265 -0.067 95.216 245.030 -6.635 179.453 4.253 -0.186 178.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1270.200S Fri Nov 3 15:29:36 2017 -76.52480 -18.80498 -18.80471 -18.80468 -18.76731 -9.97992 -9.97976 -9.97934 -9.96089 -9.94394 -9.92151 -9.91266 -9.90572 -6.49451 -4.71070 -4.71057 -4.71056 -1.00369 -0.93699 -0.93675 -0.90470 -0.79191 -0.72710 -0.67708 -0.64621 -0.64444 -0.61446 -0.58890 -0.54156 -0.48984 -0.48654 -0.48446 -0.45450 -0.44494 -0.43367 -0.41958 -0.39980 -0.39348 -0.38293 -0.37572 -0.37400 -0.36488 -0.36041 -0.35256 -0.34586 -0.32663 -0.32369 -0.30852 -0.30753 -0.30484 -0.26370 -0.26306 -0.25652 -0.25616 -0.25241 -0.07843 -0.00380 -0.00303 0.04155 0.04499 0.05805 0.06274 0.07073 0.07227 0.08477 0.08804 0.09405 0.09669 0.10204 0.11500 0.12441 0.12770 0.13323 0.14533 0.15582 0.16204 0.17568 0.18321 0.18729 0.19272 0.20025 0.20583 0.22744 0.23986 0.24467 0.26279 0.27254 0.28248 0.29878 0.30295 0.31160 0.33353 0.33533 0.34784 0.35264 0.36044 0.38129 0.38830 0.40111 0.40656 0.41934 0.42571 0.43638 0.43852 0.46196 0.47632 0.49343 0.49838 0.57140 0.59417 0.62133 0.64028 0.65552 0.66363 0.67640 0.76396 0.76731 0.77051 0.80563 0.84155 0.86128 0.88169 0.88491 0.90401 0.92201 0.93557 0.96388 0.97958 0.99663 1.00344 1.01119 1.03294 1.04066 1.05606 1.08832 1.10236 1.10907 1.11551 1.13915 1.17408 1.20516 1.20872 1.23027 1.24962 1.27337 1.36031 1.40923 1.58156 1.59215 1.59820 1.86809 4.59901 4.60003 4.73318 6.25622 22.42651 22.53447 22.55061 22.55891 22.59640 22.63005 22.64772 22.66964 41.44520 41.45248 41.48592 41.59921 166.61788 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 P O O O O C C C C C C C C H H H H H H H H H H H H H H H 1.373930 -0.454312 -0.460419 -0.462775 -0.557623 0.048370 -0.084857 -0.318161 -0.325196 -0.309559 -0.379590 -0.743783 -0.706555 0.197209 0.236141 0.238586 0.236446 0.248614 0.234890 0.248076 0.209366 0.201113 0.211648 0.229762 0.233030 0.227347 0.213274 0.215028 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O O O C C C C C C C C 1.373930 -0.454312 -0.460419 -0.462775 -0.557623 0.048370 0.112352 0.156566 0.159864 0.173407 0.030889 -0.069343 -0.050906 0.00000 -3.45371937e+00 3.45827071e-01 -2.37902502e-01 1.49973008e+02 -1.69500840e+00 1.01301227e+02 1.26503611e+00 -6.68161434e-02 9.52157156e+01 -9.2576 -0.0016 -0.0012 0.0012 10.7663 18.6588 69.6636 88.8956 128.8383 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 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 69.5846 88.7880 128.8348 150.9949 188.9243 211.4316 212.4476 223.0657 255.5957 282.1474 292.4418 324.6114 333.6999 337.4655 350.4911 391.5360 436.3631 460.7907 471.1470 480.1315 589.7213 635.8471 664.5323 666.5465 771.7846 798.2630 833.7504 893.2461 894.3153 901.7660 931.4836 943.1317 949.4420 970.0670 981.0255 1027.0967 1058.4545 1098.1298 1104.8480 1111.2544 1150.4687 1155.5516 1175.4936 1180.4369 1234.7997 1250.7537 1276.0984 1305.4750 1318.5894 1323.6443 1334.1939 1349.8912 1356.1661 1393.3591 1403.2334 1453.4301 1456.2639 1466.2046 1471.2831 1474.9195 1483.4699 1486.6437 1495.3103 2945.8226 2977.4695 2981.5753 2987.2931 3010.9497 3017.6904 3020.8451 3028.7206 3076.1639 3078.1981 3081.6603 3088.2760 3091.9385 3098.0475 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