Gaussian 09 GINC-KIMIK2062 CBGUSER 000088736 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 192.12659999999994 0 1 AuxInfo=1/0/N:14,9,15,8,6,7,13,5,4,12,11,10,3,2,1/E:(5,6)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s7;s2s6;s3s8;s10s11;s9;s12s14;s6;s7;s8;s9;s13;s14;s15;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25077.inp" -scrdir="/scratch/" chk=000088736.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 14 14 15 10 23 11 24 12 25 5 6 7 8 9 11 16 10 17 12 18 14 19 13 13 15 20 15 21 22 1.3609 0.9726 1.361 0.9726 1.361 0.9726 1.4466 1.3949 1.3951 1.3949 1.3949 1.395 1.0871 1.3948 1.087 1.3949 1.0871 1.3949 1.0864 1.3949 1.3948 1.3948 1.0873 1.3948 1.0861 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 5 5 6 4 4 8 4 4 11 4 4 10 5 5 12 5 5 14 1 1 7 2 2 6 3 3 8 10 10 11 9 9 15 12 12 14 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 24 25 6 7 7 8 9 9 11 16 16 10 17 17 12 18 18 14 19 19 7 13 13 6 13 13 8 15 15 11 20 20 15 21 21 14 22 22 109.0307 108.9171 108.906 120.0177 119.9955 119.9868 120.0188 119.9701 120.0111 120.0044 122.2696 117.6998 120.0094 121.8368 118.1248 119.9969 122.2714 117.7045 119.9854 122.6616 117.3241 120.0333 119.9726 119.9941 120.0085 119.9939 119.9975 120.0168 119.9901 119.9931 120.0076 119.6143 120.3781 120.0058 120.0317 119.9609 120.0077 120.7196 119.2727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 25 25 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 16 16 4 4 17 17 5 5 18 18 5 5 19 19 1 1 7 7 2 2 6 6 3 3 8 8 9 9 21 21 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 10 10 11 11 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 7 13 6 13 8 15 8 9 8 9 11 16 11 16 10 17 10 17 12 18 12 18 14 19 14 19 2 13 2 13 1 13 1 13 3 15 3 15 15 21 15 21 11 20 11 20 10 20 10 20 14 22 14 22 12 22 12 22 0.167 -179.8554 179.964 0.05 -179.9625 -0.0384 -29.9995 149.995 149.9763 -30.0293 179.9742 -1.9274 -0.0016 178.0969 -179.9644 -1.9594 0.0114 178.0163 179.9988 -1.9436 0.0044 178.0619 179.9938 -2.0145 -0.0118 177.98 -179.919 -0.0049 1.897 -178.189 179.9629 -0.0147 1.8847 -178.0929 179.9287 0.0046 1.7837 -178.1404 0.0102 179.5511 -178.0868 1.454 -179.9694 0.0028 0.0082 179.9804 179.9157 -0.0563 0.0016 -179.9704 -179.9302 0.1648 -0.0062 -179.9112 -0.0012 179.9051 -179.5424 0.364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5569 LenP2D= 19074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.03D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00844 0.01941 0.01943 0.02131 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02159 0.02160 0.02165 0.02166 0.02169 0.02205 0.02207 0.02209 0.02340 0.14312 0.15567 0.15988 0.15991 0.15995 0.15999 0.16000 0.16118 0.16311 0.17039 0.20106 0.22064 0.23218 0.23490 0.23603 0.23757 0.24866 0.25001 0.25006 0.25047 0.25496 0.35091 0.35149 0.35159 0.35196 0.35209 0.35270 0.35852 0.39828 0.42209 0.42437 0.42541 0.42611 0.44750 0.45553 0.46479 0.46481 0.46496 0.46589 0.46728 0.48124 0.51525 0.52666 0.52796 0.52848 0.52922 0.54353 RFO step: Lambda=-4.37951058D-08. 1 2 0.00096675 0.00000035 0.00000019 0.00000003 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 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 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 2.65872 1.86918 2.65580 1.86938 2.65900 1.86942 2.82186 2.67591 2.68781 2.67807 2.69109 2.66907 2.06571 2.66796 2.07272 2.66636 2.06736 2.66392 2.06891 2.66745 2.66806 2.67526 2.07034 2.66982 2.07019 2.07426 1.93122 1.93578 1.93475 2.10301 2.09873 2.08144 2.10096 2.10989 2.07233 2.09216 2.11890 2.07151 2.09137 2.09348 2.09748 2.10095 2.11454 2.06724 2.10211 2.09129 2.08906 2.13820 2.02666 2.11831 2.03275 2.13089 2.11951 2.03275 2.14017 2.11023 2.06358 2.08205 2.13755 2.10845 2.09093 2.08373 2.07230 2.10734 2.10354 0.00361 3.13746 -3.13384 -0.00100 -3.13222 0.00006 -0.59002 2.55147 2.55248 -0.58921 -3.14051 -0.03685 0.00018 3.10384 3.14106 -0.04476 0.00037 3.09773 3.14057 -0.03374 -0.00092 3.10795 3.14081 -0.04196 -0.00088 3.09953 3.13363 0.00072 0.02894 -3.10397 3.13162 -0.00184 0.03436 -3.09910 3.13550 0.00306 0.02576 -3.10668 0.00059 3.12943 -3.09988 0.02896 -3.13127 0.00792 0.00269 -3.14131 -3.13454 0.00954 -0.00213 -3.14123 -3.13519 0.00753 -0.00332 3.13940 0.00150 -3.14122 -3.12739 0.01308 -0.00005 0.00001 -0.00008 0.00001 -0.00006 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00008 -0.00004 -0.00007 -0.00005 -0.00003 -0.00005 0.00005 -0.00002 0.00000 0.00005 0.00002 0.00004 0.00001 0.00003 0.00001 0.00005 0.00000 0.00001 0.00001 0.00002 0.00004 0.00004 -0.00002 0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00004 0.00005 0.00001 -0.00005 0.00004 -0.00004 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00007 -0.00007 0.00001 0.00007 -0.00009 0.00009 -0.00001 -0.00007 0.00012 -0.00006 -0.00006 0.00009 -0.00008 -0.00001 -0.00008 0.00006 0.00002 0.00009 0.00004 -0.00013 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00005 -0.00044 -0.00046 -0.00046 -0.00049 -0.00002 0.00008 0.00000 0.00011 0.00001 0.00014 -0.00002 0.00011 -0.00003 0.00005 -0.00001 0.00008 0.00003 0.00011 0.00001 0.00009 0.00004 0.00001 -0.00006 -0.00009 0.00004 0.00003 -0.00010 -0.00010 0.00002 0.00000 -0.00006 -0.00008 0.00000 0.00001 -0.00009 -0.00008 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00005 -0.00010 0.00003 -0.00007 0.00004 0.00009 0.00000 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00010 0.00008 0.00005 -0.00003 -0.00006 0.00009 -0.00006 -0.00001 0.00006 -0.00004 -0.00004 0.00008 -0.00006 -0.00006 0.00012 -0.00001 -0.00010 0.00012 -0.00007 -0.00007 0.00014 0.00004 -0.00004 0.00000 -0.00005 0.00007 -0.00003 -0.00005 0.00008 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00020 0.00027 -0.00006 0.00021 0.00006 -0.00084 -0.00086 -0.00080 -0.00083 -0.00004 0.00004 -0.00007 0.00000 -0.00006 0.00001 -0.00003 0.00004 0.00001 0.00002 0.00004 0.00005 -0.00006 0.00004 -0.00009 0.00001 -0.00021 0.00012 -0.00028 0.00005 -0.00015 0.00008 -0.00022 0.00001 -0.00016 0.00000 -0.00016 -0.00001 0.00011 0.00002 0.00001 -0.00008 0.00019 0.00023 -0.00003 0.00001 0.00028 0.00023 -0.00007 -0.00011 0.00018 0.00013 0.00002 -0.00004 -0.00007 -0.00001 0.00002 0.00007 -0.00011 0.00000 -0.00018 -0.00001 -0.00013 -0.00001 0.00006 -0.00005 0.00002 -0.00002 -0.00003 0.00006 0.00003 0.00004 0.00002 0.00002 0.00001 0.00005 0.00001 0.00002 0.00002 0.00003 0.00003 0.00001 -0.00001 0.00003 0.00013 0.00011 0.00006 -0.00001 -0.00006 0.00007 -0.00005 -0.00005 0.00010 0.00000 -0.00003 0.00003 -0.00002 -0.00009 0.00012 -0.00001 -0.00009 0.00010 -0.00006 0.00000 0.00007 0.00005 0.00003 -0.00009 0.00004 0.00006 -0.00010 0.00007 0.00002 -0.00009 0.00013 -0.00009 -0.00005 -0.00005 0.00006 -0.00001 0.00011 0.00000 -0.00011 0.00001 -0.00020 0.00027 -0.00003 0.00024 0.00011 -0.00127 -0.00133 -0.00127 -0.00132 -0.00006 0.00012 -0.00007 0.00011 -0.00006 0.00015 -0.00005 0.00015 -0.00002 0.00008 0.00003 0.00013 -0.00003 0.00015 -0.00008 0.00010 -0.00017 0.00013 -0.00034 -0.00004 -0.00012 0.00011 -0.00032 -0.00009 -0.00013 0.00000 -0.00023 -0.00009 0.00010 0.00003 -0.00008 -0.00015 0.00016 0.00022 -0.00005 0.00001 0.00024 0.00019 -0.00007 -0.00013 0.00016 0.00011 0.00002 -0.00004 -0.00007 -0.00002 0.00000 0.00006 2.65861 1.86919 2.65562 1.86937 2.65887 1.86941 2.82192 2.67586 2.68783 2.67805 2.69106 2.66913 2.06573 2.66800 2.07274 2.66638 2.06738 2.66397 2.06892 2.66746 2.66809 2.67529 2.07038 2.66983 2.07018 2.07429 1.93134 1.93588 1.93481 2.10300 2.09867 2.08151 2.10091 2.10984 2.07243 2.09217 2.11888 2.07154 2.09135 2.09339 2.09760 2.10094 2.11445 2.06734 2.10205 2.09129 2.08913 2.13825 2.02669 2.11822 2.03279 2.13095 2.11941 2.03282 2.14019 2.11014 2.06371 2.08196 2.13751 2.10840 2.09099 2.08372 2.07240 2.10735 2.10343 0.00362 3.13726 -3.13357 -0.00102 -3.13197 0.00017 -0.59129 2.55014 2.55121 -0.59053 -3.14057 -0.03673 0.00012 3.10395 3.14100 -0.04461 0.00031 3.09788 3.14055 -0.03367 -0.00089 3.10808 3.14078 -0.04181 -0.00097 3.09963 3.13346 0.00085 0.02860 -3.10401 3.13150 -0.00173 0.03404 -3.09919 3.13537 0.00306 0.02554 -3.10677 0.00069 3.12945 -3.09996 0.02881 -3.13110 0.00813 0.00264 -3.14131 -3.13430 0.00973 -0.00220 -3.14136 -3.13503 0.00763 -0.00330 3.13936 0.00142 -3.14124 -3.12739 0.01314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000014 0.003628 0.000967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.944671e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 14 14 15 10 23 11 24 12 25 5 6 7 8 9 11 16 10 17 12 18 14 19 13 13 15 20 15 21 22 1.4069 0.9891 1.4054 0.9892 1.4071 0.9893 1.4933 1.416 1.4223 1.4172 1.4241 1.4124 1.0931 1.4118 1.0968 1.411 1.094 1.4097 1.0948 1.4116 1.4119 1.4157 1.0956 1.4128 1.0955 1.0977 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 12 5 5 6 4 4 8 4 4 11 4 4 10 5 5 12 5 5 14 1 1 7 2 2 6 3 3 8 10 10 11 9 9 15 12 12 14 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 24 25 6 7 7 8 9 9 11 16 16 10 17 17 12 18 18 14 19 19 7 13 13 6 13 13 8 15 15 11 20 20 15 21 21 14 22 22 110.6506 110.9119 110.8529 120.4939 120.2484 119.2577 120.3763 120.8879 118.7358 119.8721 121.4043 118.6889 119.8266 119.9476 120.177 120.3758 121.154 118.4444 120.4419 119.8221 119.6942 122.5096 116.1188 121.3701 116.4682 122.091 121.4389 116.4679 122.6229 120.907 118.2346 119.2926 122.4727 120.8052 119.8016 119.3892 118.7339 120.742 120.5241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 24 24 25 25 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 16 16 4 4 17 17 5 5 18 18 5 5 19 19 1 1 7 7 2 2 6 6 3 3 8 8 9 9 21 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 10 10 11 11 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 7 13 6 13 8 15 8 9 8 9 11 16 11 16 10 17 10 17 12 18 12 18 14 19 14 19 2 13 2 13 1 13 1 13 3 15 3 15 15 21 15 21 11 20 11 20 10 20 10 20 14 22 14 22 12 22 12 0.2066 179.7634 -179.5558 -0.0571 -179.4627 0.0033 -33.8058 146.1884 146.2464 -33.7594 -179.9379 -2.1111 0.0104 177.8372 179.9694 -2.5647 0.021 177.4868 179.9417 -1.9334 -0.0527 178.0722 179.955 -2.4042 -0.0507 177.5901 179.5437 0.0415 1.6581 -177.8441 179.4285 -0.1055 1.9685 -177.5655 179.6512 0.1754 1.4761 -177.9997 0.0337 179.3029 -177.61 1.6592 -179.4083 0.4536 0.154 -179.9841 -179.596 0.5468 -0.1219 -179.9791 -179.633 0.4314 -0.1902 179.8742 0.0857 -179.9786 -179.1865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:14,9,15,8,6,7,13,5,4,12,11,10,3,2,1/E:(5,6)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s7;s2s6;s3s8;s10s11;s9;s12s14;s6;s7;s8;s9;s13;s14;s15;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.772803 0.000000 8.375699 7.102450 0.000000 3.658854 3.658707 4.848120 0.000000 4.847985 4.848077 3.658640 1.446608 0.000000 4.150718 2.386935 5.133411 1.394872 2.461149 0.000000 2.386939 4.150752 6.027185 1.395080 2.461054 2.416009 0.000000 6.027273 5.132826 2.386966 2.461160 1.394869 2.910191 3.677188 0.000000 5.131947 6.027191 4.150938 2.460563 1.394876 3.676834 2.909027 2.416125 0.000000 1.360895 3.658503 7.210553 2.416199 3.739510 2.789824 1.394774 4.836868 4.281771 0.000000 3.658177 1.361041 6.482229 2.416125 3.739677 1.394966 2.789711 4.282996 4.836432 2.416026 0.000000 7.210381 6.481794 1.360995 3.739593 2.416002 4.283028 4.836699 1.394933 2.789943 6.095774 5.666652 0.000000 2.386315 2.386602 7.405215 2.789836 4.236445 2.415965 2.415853 5.079929 5.079094 1.394895 1.394785 6.443306 0.000000 6.480576 7.210660 3.658358 3.739094 2.415852 4.836659 4.281788 2.789695 1.394916 5.665335 6.095651 2.415966 6.442579 0.000000 7.404202 7.405127 2.386544 4.236173 2.789564 5.079880 5.079185 2.415909 2.416029 6.442584 6.443276 1.394816 7.026009 1.394793 0.000000 5.236744 2.590240 4.581413 2.178640 2.719701 1.087053 3.415746 2.669931 4.016331 3.875946 2.130114 3.949103 3.384842 4.959511 4.932406 0.000000 2.597856 5.236962 6.217831 2.174364 2.712030 3.412972 1.087048 4.008740 2.660817 2.134598 3.876009 4.950838 3.387801 3.939568 4.922842 4.336604 0.000000 6.226373 4.580402 2.590412 2.719773 2.178691 2.670038 4.016521 1.087097 3.415816 4.959536 3.949038 2.130170 4.932287 3.875849 3.384872 2.180971 4.553325 0.000000 4.586292 6.232395 5.236025 2.725203 2.182103 4.021680 2.675792 3.417557 1.086396 3.954668 4.965270 3.875146 4.938199 2.125390 3.381518 4.564473 2.179911 4.343260 0.000000 2.622495 2.636037 8.443481 3.877094 5.323700 3.403854 3.398583 6.142634 6.139396 2.151004 2.159028 7.515034 1.087275 7.512326 8.113261 4.280093 4.276875 5.930162 5.931657 0.000000 6.959993 8.134883 4.536719 4.612899 3.400352 5.779953 4.942779 3.875790 2.154512 6.301522 6.977634 3.399917 7.199757 1.086114 2.153650 5.965984 4.420135 4.961903 2.437421 8.242265 0.000000 8.436915 8.444350 2.641610 5.322860 3.876260 6.143074 6.137887 3.405585 3.395913 7.510908 7.515298 2.162231 8.112689 2.146823 1.086760 5.931682 5.913889 4.282963 4.264571 9.199931 2.468615 0.000000 0.972585 5.544223 8.290288 3.782143 4.751436 4.561784 2.393520 6.004266 4.793892 1.913409 4.329154 7.066385 3.188663 6.071532 7.094907 5.636872 2.172418 6.351264 4.136262 3.567304 6.435922 8.080512 0.000000 4.683885 0.972610 8.038642 4.328135 5.622432 3.188195 4.559759 6.014716 6.736010 3.779528 1.912258 7.382888 2.391024 7.981409 8.262455 3.535682 5.622105 5.491136 6.828691 2.211714 8.866773 9.317146 5.553292 0.000000 9.098036 8.038787 0.972631 5.622288 4.327867 6.015225 6.735775 3.188118 4.559742 7.981100 7.383280 1.912106 8.262441 3.779152 2.390742 5.492163 6.813269 3.535820 5.618450 9.316438 4.482185 2.217827 8.938373 8.975402 0.000000 1.1745816 0.3347775 0.2679684 -9.96563 -9.91396 -9.91275 -9.90704 -9.90436 -9.89922 -9.89718 -9.89598 -9.89596 -9.89032 -0.99645 -0.99495 -0.99351 -0.80149 -0.77695 -0.71590 -0.68594 -0.67637 -0.66233 -0.59553 -0.57667 -0.56193 -0.55361 -0.52461 -0.47935 -0.46551 -0.45673 -0.44824 -0.44190 -0.41068 -0.39638 -0.38473 -0.37917 -0.36947 -0.35780 -0.35157 -0.34385 -0.33314 -0.32697 -0.31261 -0.30705 -0.30184 -0.29514 -0.27615 -0.23391 -0.20533 -0.19525 -0.19180 -0.05985 -0.02919 -0.01404 0.00512 0.03384 0.03716 0.03830 0.09278 0.09847 0.10285 0.12148 0.13173 0.14680 0.14808 0.16298 0.17264 0.19161 0.20208 0.21450 0.21586 0.22443 0.23209 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-169.2514 -211.3819 63.1817 37.5408 -8.9379 5.7813 -5.0131 -762.0741 -696.9288 -208.9674 3.4244 -35.7406 3.8072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,9,15,8,6,7,13,5,4,12,11,10,3,2,1/E:(5,6)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s7;s2s6;s3s8;s10s11;s9;s12s14;s6;s7;s8;s9;s13;s14;s15;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856695 0.000000 8.530377 7.167721 0.000000 3.758462 3.702687 4.920055 0.000000 4.999634 4.920878 3.708092 1.493265 0.000000 4.222321 2.395715 5.224233 1.416029 2.526060 0.000000 2.471393 4.218711 6.113906 1.422327 2.528378 2.448846 0.000000 6.176891 5.230694 2.395926 2.525562 1.417174 3.013355 3.750498 0.000000 5.345822 6.119644 4.221025 2.537937 1.424063 3.757766 3.025699 2.444764 0.000000 1.406933 3.730076 7.302341 2.452303 3.820970 2.816622 1.411822 4.927125 4.409806 0.000000 3.683684 1.405389 6.583752 2.447923 3.819179 1.412412 2.814695 4.398027 4.935383 2.423124 0.000000 7.385703 6.588104 1.407082 3.821715 2.453875 4.396979 4.931213 1.410975 2.815486 6.205736 5.794937 0.000000 2.391760 2.465124 7.526233 2.854202 4.347463 2.463446 2.461817 5.211555 5.221536 1.411552 1.411878 6.591033 0.000000 6.708715 7.311039 3.744008 3.830471 2.459554 4.935287 4.407648 2.819770 1.409684 5.805079 6.210982 2.433775 6.598695 0.000000 7.630121 7.528742 2.476254 4.348034 2.854773 5.210056 5.212841 2.459071 2.454209 6.591003 6.588911 1.415686 7.202234 1.412810 0.000000 5.313950 2.581144 4.675112 2.193900 2.766384 1.093125 3.451178 2.775464 4.068350 3.908886 2.161522 4.062441 3.439094 5.032049 5.046659 0.000000 2.729979 5.314943 6.270369 2.187157 2.743655 3.444025 1.096837 4.036984 2.760186 2.180163 3.910946 5.001314 3.451690 4.046263 5.021111 4.364860 0.000000 6.334254 4.678930 2.576593 2.761041 2.193029 2.769429 4.060255 1.094000 3.448133 5.020884 4.060264 2.158273 5.044489 3.913012 3.436213 2.315372 4.552330 0.000000 4.790204 6.277836 5.315264 2.755531 2.185700 4.047839 2.764906 3.438991 1.094820 4.054776 5.008609 3.909743 5.034580 2.171382 3.441189 4.562151 2.295914 4.361162 0.000000 2.585365 2.759630 8.575130 3.949509 5.442720 3.467585 3.444649 6.286331 6.286743 2.169344 2.203330 7.673968 1.095579 7.673948 8.297466 4.355513 4.341809 6.059173 6.031958 0.000000 7.209094 8.235948 4.640031 4.709090 3.450262 5.878445 5.079739 3.915220 2.173100 6.453607 7.092871 3.426917 7.360718 1.095498 2.171454 6.034846 4.550697 5.008481 2.496638 8.407463 0.000000 8.679270 8.573511 2.746012 5.445684 3.952424 6.282300 6.285035 3.455144 3.449333 7.672581 7.670522 2.190355 8.299885 2.185440 1.097651 6.054627 6.028941 4.340075 4.347059 9.395110 2.507958 0.000000 0.989130 5.670214 8.511391 3.940287 4.964116 4.691920 2.528468 6.210461 5.074918 1.984795 4.403399 7.301265 3.234216 6.367255 7.383872 5.775370 2.363069 6.510719 4.419165 3.558020 6.754353 8.387290 0.000000 4.826153 0.989232 8.129967 4.428948 5.749596 3.239088 4.693848 6.151337 6.892348 3.920907 1.986493 7.527103 2.523272 8.141270 8.434522 3.554019 5.775116 5.614358 6.945576 2.396846 9.031681 9.493352 5.730718 0.000000 9.323174 8.130671 0.989253 5.750571 4.435302 6.146188 6.888040 3.238549 4.697118 8.134547 7.523756 1.987333 8.433531 3.935741 2.536619 5.611280 6.939330 3.549398 5.776402 9.495469 4.661832 2.383813 9.236222 9.096463 0.000000 1.1322933 0.3194629 0.2583109 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= 166 166 166 166 167 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 6105 NPrTT= 31720 LenC2= 5538 LenP2D= 18863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.26D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -687.793913297470 -687.880382898679 -0.086469601209 -688.039368476305 -0.158985577626 -688.045969614253 -0.006601137949 -688.057266834439 -0.011297220185 -688.058301533868 -0.001034699430 -688.058336245004 -0.000034711136 -688.058341003040 -0.000004758036 -688.058414113416 -0.000073110376 -688.058414131713 -0.000000018297 -688.058414317897 -0.000000186184 -688.058414375843 -0.000000057946 -688.058414381725 -0.000000005882 -688.058414381969 -0.000000000244 -688.058414381993 -0.000000000024 -688.058414381998 -0.000000000005 -688.058414382 16 6.858782057254e+02 -3.415632396475e+03 1.137535307082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.95031953e-01 9.79657334e-01 2.71545445e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.029564007 0.010699093 -0.003883929 -0.003960605 -0.028129387 0.005934523 -0.002856328 -0.029471377 -0.010586293 0.005469761 -0.002653781 -0.000181886 -0.001469283 -0.001504703 -0.000479579 0.000364598 -0.018180657 0.003563915 0.002273050 0.008436377 -0.001487036 -0.006559518 -0.013968980 -0.005451331 -0.007746127 0.017550267 0.005820810 -0.012960232 -0.015534828 0.004501993 -0.007528183 0.020413319 -0.004661219 0.009692958 0.013779349 0.005938859 0.016646721 0.005662423 -0.001864297 -0.002608253 0.005100699 0.001272364 -0.009872440 0.011556105 0.003924328 -0.003947518 -0.002096127 0.001099656 -0.006079359 0.004810144 -0.001350764 0.003439148 -0.003054712 -0.001388494 0.006882677 0.001164204 0.001209313 0.007405912 0.001261588 -0.000583670 -0.002876070 0.005127396 0.002015481 -0.008706527 -0.000149931 -0.000220933 -0.004113185 0.015024944 -0.002700296 0.015733104 -0.004782022 0.000167177 -0.016188309 -0.001059402 -0.000608689 0.029564007 0.009603298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.073315138632 -688.073331062680 -0.000015924048 -688.073330731668 0.000000331012 -688.073331176745 -0.000000445076 -688.073331183452 -0.000000006708 -688.073331187553 -0.000000004101 -688.073331187659 -0.000000000106 -688.073331187679 -0.000000000020 -688.073331187682 -0.000000000003 -688.073331188 9 6.847640355447e+02 -3.380155724655e+03 1.120570796178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 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 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 -18.796168 -18.794617 -18.793503 -9.974213 -9.972270 -9.971498 -9.924665 -9.922791 -9.914041 -9.912932 -9.907406 -9.905465 -9.904056 -9.903925 -9.898504 -0.974115 -0.972162 -0.971171 -0.791393 -0.770738 -0.709670 -0.680764 -0.673252 -0.660527 -0.588041 -0.569479 -0.553358 -0.547582 -0.516207 -0.473804 -0.457741 -0.447782 -0.445184 -0.435524 -0.407836 -0.395378 -0.383493 -0.369778 -0.358922 -0.352394 -0.349143 -0.332395 -0.330844 -0.327958 -0.309209 -0.305604 -0.300255 -0.296500 -0.272693 -0.233072 -0.206189 -0.197520 -0.193766 -0.063794 -0.034318 -0.022646 -0.005920 0.028723 0.030833 0.032549 0.085372 0.089417 0.090076 0.112705 0.124639 0.138564 0.142317 0.151286 0.161267 0.173924 0.180752 0.195502 0.206751 0.211705 0.223656 0.226842 0.233437 0.261265 0.271009 0.279042 0.286085 0.289495 0.296221 0.311296 0.315483 0.330729 0.338091 0.346089 0.356398 0.362352 0.367179 0.369294 0.376032 0.379828 0.385141 0.388259 0.399403 0.405606 0.418551 0.421017 0.439066 0.442398 0.447681 0.449234 0.461075 0.475088 0.484804 0.503990 0.520918 0.541681 0.553806 0.573488 0.596703 0.610909 0.628828 0.640144 0.643803 0.659215 0.660720 0.682439 0.690161 0.704673 0.708041 0.718704 0.721340 0.758949 0.788371 0.799273 0.851544 0.861372 0.873559 0.901146 0.932469 0.939903 0.955615 0.966388 0.975431 1.008837 1.031069 1.040561 1.054628 1.066596 1.087491 1.089984 1.151637 1.212683 1.246033 1.255526 1.285229 1.309406 1.404228 1.451491 1.687059 1.714986 1.741088 22.241112 22.425597 22.521799 22.534952 22.553152 22.625320 22.655314 22.690500 22.694737 22.701173 22.765772 22.789158 41.503220 41.515915 41.528236 29.116981 29.116962 29.116950 15.956996 15.957006 15.956925 15.954732 15.954418 15.955749 15.954993 15.953487 15.953410 15.954429 15.953355 15.953216 2.572094 2.580814 2.590073 1.542654 1.590736 1.652302 1.692035 1.784699 1.706889 1.553253 1.650357 1.715013 1.659523 1.589428 1.598497 1.270107 1.765989 1.287454 1.496822 1.521132 1.434555 1.235006 1.269631 1.310846 1.536460 1.533916 1.672067 1.678792 1.816488 2.142358 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13231 0.85944 0.94846 0.90024 1.15969 0.99328 1.30097 0.40920 0.21959 0.51860 1.13231 0.85944 0.94882 0.90045 1.04725 1.09888 1.30752 0.25312 0.36604 0.52595 1.13231 0.85944 0.94883 0.90002 1.01007 1.15248 1.29060 0.21794 0.41255 0.51341 1.17438 0.81387 0.75680 0.43870 0.90674 0.91533 0.77153 -0.15612 -0.25593 0.18617 1.17438 0.81386 0.75589 0.45026 0.90542 0.90288 0.78624 -0.13307 -0.16140 0.14120 1.17427 0.81403 0.74151 0.58174 0.90220 0.92568 0.82120 0.15943 0.19237 0.24690 1.17425 0.81406 0.73524 0.58258 0.89445 0.91821 0.84149 0.12986 0.24770 0.27933 1.17431 0.81400 0.74558 0.57666 0.90175 0.92075 0.81588 0.11026 0.21324 0.23330 1.17435 0.81405 0.74704 0.56263 0.92035 0.89860 0.80473 0.09640 0.17054 0.23060 1.17448 0.81397 0.77564 0.30944 0.89106 0.83119 0.80087 -0.06479 -0.07114 0.18275 1.17448 0.81398 0.77590 0.31409 0.93980 0.78326 0.80012 -0.11266 -0.02425 0.19002 1.17448 0.81398 0.77545 0.32157 0.90293 0.81777 0.80325 -0.05922 -0.01484 0.16879 1.17424 0.81415 0.73787 0.56315 0.92668 0.89011 0.84590 0.17684 0.15388 0.26913 1.17442 0.81412 0.75556 0.51750 0.92011 0.90619 0.77665 -0.00946 0.12190 0.22286 1.17433 0.81416 0.74445 0.54372 0.92568 0.88697 0.82099 0.17090 0.08652 0.24251 0.51103 0.22060 0.51324 0.25258 0.51113 0.22064 0.51659 0.24480 0.50827 0.24330 0.51603 0.25941 0.51311 0.26459 0.48442 0.15972 0.48456 0.15836 0.48500 0.16041 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C C C H H H H H H H H H H -0.441774 -0.439775 -0.437656 0.448539 0.364337 -0.559326 -0.617173 -0.505727 -0.419302 0.356537 0.345277 0.295838 -0.551938 -0.199850 -0.410224 0.268375 0.234178 0.268226 0.238614 0.248431 0.224558 0.222299 0.355856 0.357083 0.354595 0.00000 -4.99037539e-01 9.55113237e-01 2.19673117e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2684 2.4277 0.0558 2.7396 -63.2525 -81.1208 -92.5853 -5.3782 -0.5229 -0.2665 15.7337 -2.1346 -13.5991 -5.3782 -0.5229 -0.2665 -85.9924 48.6636 -1.5541 21.0978 -45.9000 5.2726 2.3237 1.3970 -2.1480 -6.4610 -2950.2843 -1006.6496 -194.4943 -201.0093 90.3209 41.7304 -13.6621 10.0476 -3.8579 -754.0319 -730.9188 -213.2788 4.5790 -38.7873 3.7300 0 -688.0733312 5.142E-9 2.834E-5 11.6976121,-1.5870295,-10.1105827,-3.9985271,-0.3887815,-0.1981359 C01 [X(C12H10O3)] -0.4990375 0.9551132 0.0219673 @ -0.000038070 -0.000053427 0.000007595 -0.000034818 0.000080889 -0.000003650 0.000045904 0.000043858 0.000017911 0.000051324 -0.000005774 -0.000004754 -0.000049782 0.000022168 0.000000864 -0.000004252 0.000003380 0.000026780 -0.000024848 -0.000006095 -0.000018131 -0.000011742 -0.000003569 -0.000017165 0.000023459 -0.000004629 0.000018997 0.000074758 0.000049656 0.000004985 0.000042512 -0.000104239 -0.000003663 -0.000046648 -0.000078304 -0.000019784 -0.000024049 0.000031492 -0.000005661 -0.000025975 -0.000005445 -0.000015303 0.000024132 0.000024566 0.000013081 -0.000008934 -0.000002393 0.000000018 -0.000013861 0.000004928 0.000002174 0.000016967 -0.000003758 0.000005073 0.000008323 0.000000995 -0.000005756 0.000009004 -0.000000982 0.000003680 -0.000004940 0.000000133 -0.000001711 -0.000010435 -0.000001971 -0.000001444 0.000000342 0.000017743 -0.000008636 0.000008678 -0.000003827 0.000008125 -0.000007048 -0.000005396 -0.000003625 192.12659999999994 AuxInfo=1/0/N:14,9,15,8,6,7,13,5,4,12,11,10,3,2,1/E:(5,6)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s7;s2s6;s3s8;s10s11;s9;s12s14;s6;s7;s8;s9;s13;s14;s15;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000088736 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,9,15,8,6,7,13,5,4,12,11,10,3,2,1/E:(5,6)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s7;s2s6;s3s8;s10s11;s9;s12s14;s6;s7;s8;s9;s13;s14;s15;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25529.inp" -scrdir="/scratch/" chk=000088736-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 000088736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000103 0.000029 0.004619 0.001529 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.126708e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 886.7475844320 170 400 170 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,9,15,8,6,7,13,5,4,12,11,10,3,2,1/E:(5,6)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s7;s2s6;s3s8;s10s11;s9;s12s14;s6;s7;s8;s9;s13;s14;s15;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856695 0.000000 8.530377 7.167721 0.000000 3.758462 3.702687 4.920055 0.000000 4.999635 4.920878 3.708091 1.493266 0.000000 4.222321 2.395715 5.224233 1.416029 2.526060 0.000000 2.471393 4.218710 6.113906 1.422327 2.528379 2.448845 0.000000 6.176892 5.230695 2.395926 2.525563 1.417174 3.013356 3.750499 0.000000 5.345822 6.119643 4.221025 2.537936 1.424063 3.757765 3.025699 2.444764 0.000000 1.406933 3.730077 7.302341 2.452304 3.820970 2.816622 1.411822 4.927126 4.409806 0.000000 3.683684 1.405389 6.583751 2.447922 3.819179 1.412411 2.814694 4.398027 4.935382 2.423125 0.000000 7.385703 6.588103 1.407082 3.821715 2.453875 4.396979 4.931214 1.410974 2.815486 6.205736 5.794936 0.000000 2.391760 2.465123 7.526233 2.854202 4.347463 2.463445 2.461816 5.211555 5.221535 1.411553 1.411878 6.591033 0.000000 6.708715 7.311039 3.744008 3.830471 2.459553 4.935287 4.407648 2.819770 1.409684 5.805079 6.210981 2.433776 6.598694 0.000000 7.630122 7.528742 2.476254 4.348034 2.854772 5.210056 5.212841 2.459071 2.454209 6.591003 6.588910 1.415686 7.202234 1.412811 0.000000 5.313951 2.581144 4.675113 2.193900 2.766384 1.093126 3.451178 2.775464 4.068350 3.908887 2.161522 4.062441 3.439094 5.032050 5.046659 0.000000 2.729980 5.314943 6.270368 2.187157 2.743655 3.444025 1.096838 4.036984 2.760186 2.180163 3.910946 5.001314 3.451690 4.046262 5.021111 4.364861 0.000000 6.334254 4.678930 2.576593 2.761041 2.193029 2.769429 4.060255 1.094000 3.448132 5.020884 4.060264 2.158273 5.044488 3.913012 3.436213 2.315372 4.552330 0.000000 4.790205 6.277835 5.315264 2.755531 2.185700 4.047839 2.764907 3.438991 1.094820 4.054776 5.008608 3.909743 5.034580 2.171381 3.441189 4.562151 2.295914 4.361161 0.000000 2.585365 2.759631 8.575130 3.949508 5.442720 3.467584 3.444648 6.286331 6.286742 2.169343 2.203331 7.673968 1.095579 7.673947 8.297466 4.355513 4.341809 6.059172 6.031958 0.000000 7.209095 8.235948 4.640031 4.709090 3.450262 5.878445 5.079740 3.915220 2.173100 6.453607 7.092870 3.426918 7.360719 1.095498 2.171454 6.034847 4.550697 5.008481 2.496638 8.407463 0.000000 8.679271 8.573511 2.746011 5.445684 3.952423 6.282300 6.285035 3.455143 3.449333 7.672582 7.670521 2.190355 8.299885 2.185440 1.097651 6.054627 6.028940 4.340075 4.347059 9.395110 2.507958 0.000000 0.989130 5.670214 8.511390 3.940287 4.964116 4.691919 2.528468 6.210461 5.074917 1.984794 4.403398 7.301265 3.234216 6.367254 7.383871 5.775370 2.363069 6.510718 4.419165 3.558019 6.754353 8.387289 0.000000 4.826153 0.989232 8.129968 4.428948 5.749596 3.239088 4.693847 6.151337 6.892348 3.920907 1.986493 7.527103 2.523272 8.141270 8.434522 3.554019 5.775116 5.614358 6.945576 2.396846 9.031681 9.493352 5.730717 0.000000 9.323174 8.130671 0.989253 5.750571 4.435302 6.146189 6.888041 3.238549 4.697118 8.134548 7.523755 1.987333 8.433531 3.935741 2.536619 5.611280 6.939330 3.549398 5.776402 9.495470 4.661832 2.383813 9.236222 9.096463 0.000000 C12H10O3 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 0 192.12659999999994 AuxInfo=1/0/N:14,9,15,8,6,7,13,5,4,12,11,10,3,2,1/E:(5,6)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s7;s2s6;s3s8;s10s11;s9;s12s14;s6;s7;s8;s9;s13;s14;s15;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1322934 0.3194628 0.2583109 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= 6105 NPrTT= 31720 LenC2= 5538 LenP2D= 18863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.26D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -687.828469643958 -687.901097540493 -0.072627896536 -688.055821484206 -0.154723943712 -688.063918806942 -0.008097322736 -688.071929925825 -0.008011118883 -688.073220845838 -0.001290920013 -688.073264325040 -0.000043479203 -688.073268680874 -0.000004355833 -688.073325096388 -0.000056415515 -688.073325125165 -0.000000028777 -688.073325263491 -0.000000138326 -688.073325325552 -0.000000062061 -688.073325330752 -0.000000005200 -688.073325331012 -0.000000000261 -688.073325331038 -0.000000000026 -688.073325331049 -0.000000000011 -688.073325331 16 6.847640719243e+02 -3.380155834993e+03 1.120570853306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147919. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.95D-15 1.28D-09 XBig12= 4.91D+02 1.24D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 7.68D+01 1.88D+00. 75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 4.66D-01 7.39D-02. 75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 2.60D-04 1.27D-03. 60 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 5.07D-08 1.72D-05. 9 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 4.56D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 1.37D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 371 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.835 -3.721 151.507 2.016 -4.340 65.450 396.737 1.605 336.592 4.071 -13.484 105.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1052.200S 2017-06-15T23:58:24.000+02:00 -18.79617 -18.79462 -18.79350 -9.97421 -9.97227 -9.97150 -9.92466 -9.92279 -9.91404 -9.91293 -9.90740 -9.90546 -9.90405 -9.90392 -9.89850 -0.97411 -0.97216 -0.97117 -0.79139 -0.77074 -0.70967 -0.68076 -0.67325 -0.66053 -0.58804 -0.56948 -0.55336 -0.54758 -0.51621 -0.47380 -0.45774 -0.44778 -0.44518 -0.43552 -0.40784 -0.39538 -0.38349 -0.36978 -0.35892 -0.35239 -0.34914 -0.33240 -0.33084 -0.32796 -0.30921 -0.30560 -0.30025 -0.29650 -0.27269 -0.23307 -0.20619 -0.19752 -0.19377 -0.06379 -0.03432 -0.02265 -0.00592 0.02872 0.03083 0.03255 0.08537 0.08942 0.09008 0.11271 0.12464 0.13857 0.14232 0.15129 0.16127 0.17392 0.18075 0.19550 0.20675 0.21171 0.22366 0.22685 0.23344 0.26127 0.27101 0.27905 0.28609 0.28950 0.29622 0.31130 0.31548 0.33073 0.33809 0.34609 0.35640 0.36235 0.36718 0.36930 0.37603 0.37983 0.38515 0.38827 0.39940 0.40561 0.41855 0.42102 0.43907 0.44241 0.44768 0.44924 0.46108 0.47509 0.48481 0.50399 0.52092 0.54168 0.55381 0.57349 0.59670 0.61091 0.62883 0.64014 0.64381 0.65922 0.66072 0.68244 0.69016 0.70467 0.70804 0.71870 0.72134 0.75895 0.78837 0.79927 0.85154 0.86137 0.87356 0.90115 0.93247 0.93990 0.95562 0.96639 0.97543 1.00884 1.03107 1.04056 1.05463 1.06660 1.08749 1.08998 1.15164 1.21268 1.24603 1.25553 1.28523 1.30941 1.40423 1.45149 1.68706 1.71499 1.74109 22.24111 22.42560 22.52180 22.53495 22.55315 22.62532 22.65531 22.69050 22.69474 22.70117 22.76577 22.78916 41.50322 41.51591 41.52824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C C C H H H H H H H H H H -0.441775 -0.439778 -0.437655 0.448517 0.364332 -0.559305 -0.617167 -0.505706 -0.419307 0.356531 0.345293 0.295828 -0.551947 -0.199852 -0.410216 0.268373 0.234172 0.268226 0.238612 0.248432 0.224557 0.222299 0.355857 0.357083 0.354597 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 C C C C C C C C C C C C -0.085918 -0.082695 -0.083058 0.448517 0.364332 -0.290932 -0.382995 -0.237480 -0.180695 0.356531 0.345293 0.295828 -0.303515 0.024705 -0.187917 0.00000 4.86912391e-01 -9.61172954e-01 2.81734158e-02 2.21835060e+02 -3.72098335e+00 1.51507276e+02 2.01563449e+00 -4.33979636e+00 6.54495791e+01 -7.1903 -2.3704 -0.0008 -0.0004 0.0005 2.0658 41.3980 80.0858 96.0029 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.3944 80.0831 96.0005 212.6767 222.7258 236.4119 244.3122 250.8824 289.5214 337.9993 354.0126 361.0114 368.2204 418.3456 444.7790 496.5869 514.3703 520.0615 530.5301 575.3834 593.5520 630.8951 645.3845 685.6992 697.6455 778.8440 785.5421 820.7998 836.5632 863.2831 873.8762 892.5417 936.5397 959.5970 976.3281 979.8971 985.5310 1067.9801 1090.8219 1127.4517 1145.2348 1148.4509 1178.2888 1188.3485 1194.8076 1254.9630 1286.2634 1299.4199 1348.5622 1383.2023 1395.9804 1449.9292 1469.3712 1473.0521 1508.3415 1584.8092 1608.8191 1627.6084 1630.8697 3117.2987 3126.9363 3138.1989 3149.7868 3159.5342 3165.2562 3173.7090 3583.6832 3584.7525 3585.3742 6.1089 4.9312 5.6998 5.8517 4.3976 4.3190 4.4742 5.4209 6.0170 5.2629 1.1244 1.1132 1.1100 3.8436 3.2286 4.5844 4.9778 7.2638 8.1238 4.1179 4.3600 3.6432 7.5121 1.9896 1.8964 1.5666 8.0121 1.4644 1.7539 1.4712 1.5148 1.6282 3.9322 1.3423 4.3761 6.1856 5.8305 1.8509 1.6087 1.4804 1.3454 1.3334 1.1072 1.2806 1.5197 2.6652 1.3346 1.3457 5.1836 6.2763 7.3941 3.2276 2.5927 3.1649 3.3754 6.1190 6.5925 6.3019 6.4068 1.0882 1.0912 1.0899 1.0926 1.0971 1.0936 1.0920 1.0660 1.0660 1.0660 0.0062 0.0186 0.0309 0.1559 0.1285 0.1422 0.1573 0.2010 0.2972 0.3542 0.0830 0.0855 0.0887 0.3963 0.3763 0.6661 0.7760 1.1575 1.3472 0.8032 0.9050 0.8544 1.8435 0.5512 0.5438 0.5599 2.9130 0.5813 0.7232 0.6460 0.6816 0.7642 2.0321 0.7282 2.4577 3.4994 3.3365 1.2438 1.1278 1.1087 1.0397 1.0361 0.9057 1.0655 1.2782 2.4731 1.3010 1.3388 5.5542 7.0750 8.4898 3.9979 3.2981 4.0462 4.5246 9.0550 10.0534 9.8361 10.0400 6.2304 6.2862 6.3241 6.3869 6.4525 6.4555 6.4806 8.0662 8.0709 8.0740 0.0235 2.9329 0.5447 0.6851 1.4465 1.7599 0.4512 5.0732 3.6078 14.6596 4.0246 103.8076 321.6716 9.9416 2.5496 8.2284 7.5537 1.9756 2.2257 4.7292 2.2608 0.8246 8.4075 40.2618 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