Gaussian 09 GINC-KIMIK2063 CBGUSER 000267697 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:7,12,10,11,8,9,4,5,6,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22OOO1CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2;s1;s1s3s4;s4;s5;s5;s8;s9;s10s11;s4;s7;s7;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13379.inp" -scrdir="/scratch/" chk=000267697.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 000267697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 5 7 7 7 8 8 9 9 10 10 11 11 12 5 6 4 22 6 6 7 13 8 9 14 15 16 10 17 11 18 12 19 12 20 21 1.4034 1.3812 1.4178 0.9881 1.2004 1.5439 1.519 1.119 1.4045 1.3948 1.1003 1.0981 1.0986 1.3942 1.0872 1.3997 1.0921 1.4018 1.0899 1.3976 1.0903 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 2 2 2 6 6 7 1 1 8 1 1 3 4 4 4 14 14 15 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 22 6 7 13 7 13 13 8 9 9 3 4 4 14 15 16 15 16 16 10 17 17 11 18 18 12 19 19 12 20 20 11 21 21 124.542 111.338 107.8711 112.5084 103.0225 109.163 111.1133 112.9614 111.9532 125.1094 122.9349 125.0015 106.5924 128.4043 110.3073 112.7642 111.7918 106.9315 107.3334 107.4354 117.9668 120.1501 121.8828 117.7648 121.4046 120.8306 120.4314 119.666 119.9025 120.699 119.2898 120.0112 120.203 119.7974 119.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 22 22 22 2 2 7 7 13 13 2 2 2 6 6 6 13 13 13 1 1 9 9 1 1 8 8 5 5 17 17 5 5 18 18 8 8 19 19 9 9 20 20 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 6 6 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 9 3 4 6 7 13 1 3 1 3 1 3 14 15 16 14 15 16 14 15 16 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 175.5256 -5.0381 0.1893 -179.3553 -61.5247 58.9362 -179.108 -138.2161 42.26 99.2451 -80.2789 -25.9878 154.4883 53.3017 -66.1734 172.6473 173.0158 53.5406 -67.6387 -62.8321 177.6927 56.5135 179.4163 -0.3857 -0.0343 -179.8363 -179.3867 0.613 -0.0096 179.9901 0.0733 -179.9178 179.8717 -0.1193 0.0148 179.9757 -179.9848 -0.0239 -0.0696 179.9848 179.9215 -0.0242 0.0241 179.9697 -179.9365 0.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3978 LenP2D= 13821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.21D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00314 0.00519 0.00780 0.01945 0.02020 0.02066 0.02087 0.02101 0.02105 0.02109 0.02119 0.02123 0.02136 0.03934 0.05244 0.05617 0.05899 0.06784 0.07751 0.15294 0.15333 0.16000 0.16004 0.16010 0.16021 0.16058 0.16084 0.16682 0.18188 0.18362 0.21846 0.22003 0.22848 0.23649 0.25474 0.26022 0.27055 0.30012 0.31894 0.33630 0.33912 0.33960 0.34328 0.34793 0.34850 0.35070 0.35331 0.37492 0.40923 0.41216 0.42054 0.45683 0.45810 0.45989 0.47551 0.48796 0.50055 0.59289 0.97904 RFO step: Lambda=-3.84486898D-08. 1 2 3 0.00190466 0.00000166 0.00000000 0.00000094 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.71483 2.62506 2.75616 1.88209 2.36882 2.89842 2.92389 2.08739 2.66796 2.67146 2.08336 2.08698 2.08627 2.66480 2.06743 2.67379 2.06029 2.67455 2.06940 2.66957 2.07003 2.06928 2.19277 1.88553 1.90805 1.94222 1.87007 1.93245 1.89602 1.91344 1.97137 2.18606 2.12573 2.20501 1.92704 2.15088 1.89138 1.93430 1.93860 1.89006 1.90467 1.90396 2.08075 2.07958 2.12285 2.05962 2.10927 2.11430 2.09721 2.08645 2.09953 2.11501 2.07360 2.09458 2.08805 2.09731 2.09782 3.11450 -0.03388 0.01379 -3.10372 -0.38079 1.75921 -2.43244 -2.88875 0.27603 1.24860 -1.86979 -0.85348 2.31130 0.94447 -1.12715 3.03655 3.07036 0.99874 -1.12075 -1.12114 3.09042 0.97093 3.13623 -0.00412 0.00116 -3.13919 -3.13526 0.00654 -0.00103 3.14077 -0.00052 -3.14149 3.13980 -0.00117 0.00027 3.14120 -3.14153 -0.00060 -0.00021 -3.14120 3.14076 -0.00023 0.00033 3.14132 -3.14059 0.00040 0.00000 -0.00005 -0.00007 0.00000 0.00003 0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00003 -0.00005 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00018 -0.00012 -0.00002 -0.00011 0.00017 0.00006 -0.00007 0.00002 -0.00003 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00012 0.00001 0.00001 0.00005 0.00003 -0.00032 0.00019 0.00006 0.00004 -0.00010 0.00007 0.00009 0.00003 -0.00012 0.00013 -0.00005 0.00003 -0.00012 -0.00004 0.00003 -0.00006 0.00001 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00004 0.00005 -0.00001 0.00003 -0.00001 -0.00002 0.00187 0.00228 -0.00037 -0.00021 -0.00015 -0.00051 -0.00039 0.00002 0.00018 0.00016 0.00032 0.00016 0.00032 0.00014 0.00023 0.00020 -0.00004 0.00005 0.00002 0.00003 0.00013 0.00009 0.00035 0.00032 -0.00005 -0.00007 -0.00040 -0.00055 0.00004 -0.00011 0.00001 0.00002 0.00003 0.00004 0.00001 -0.00001 0.00015 0.00013 0.00004 0.00000 0.00003 -0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00004 -0.00003 0.00003 0.00011 0.00000 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00012 0.00003 -0.00002 0.00004 0.00010 0.00002 -0.00012 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00007 -0.00008 -0.00006 -0.00001 -0.00001 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00116 0.00112 -0.00015 -0.00014 0.00065 0.00069 0.00074 -0.00019 -0.00018 -0.00024 -0.00023 -0.00014 -0.00013 -0.00009 -0.00010 -0.00012 -0.00007 -0.00008 -0.00010 -0.00023 -0.00024 -0.00025 -0.00001 0.00000 0.00003 0.00004 0.00002 -0.00014 -0.00003 -0.00018 0.00005 -0.00001 0.00004 -0.00002 -0.00005 -0.00002 0.00010 0.00014 -0.00012 -0.00002 -0.00007 0.00003 0.00012 0.00003 0.00009 -0.00001 0.00006 -0.00022 -0.00015 0.00001 0.00000 0.00017 0.00011 -0.00004 -0.00001 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00000 0.00004 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00009 0.00013 -0.00029 0.00007 0.00003 0.00007 -0.00014 0.00008 0.00009 0.00010 -0.00020 0.00007 -0.00005 0.00002 -0.00008 -0.00001 0.00005 -0.00006 0.00000 0.00005 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00003 -0.00004 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00303 0.00340 -0.00052 -0.00035 0.00050 0.00018 0.00036 -0.00017 0.00000 -0.00007 0.00009 0.00002 0.00019 0.00004 0.00013 0.00008 -0.00011 -0.00003 -0.00007 -0.00019 -0.00011 -0.00015 0.00034 0.00032 -0.00002 -0.00004 -0.00039 -0.00069 0.00001 -0.00029 0.00005 0.00001 0.00007 0.00003 -0.00004 -0.00003 0.00026 0.00027 -0.00008 -0.00003 -0.00004 0.00002 0.00008 0.00002 0.00007 0.00001 2.71489 2.62484 2.75600 1.88210 2.36883 2.89859 2.92399 2.08735 2.66795 2.67144 2.08338 2.08701 2.08627 2.66481 2.06743 2.67382 2.06031 2.67458 2.06941 2.66959 2.07003 2.06929 2.19277 1.88557 1.90804 1.94231 1.87020 1.93216 1.89609 1.91347 1.97144 2.18592 2.12581 2.20510 1.92714 2.15068 1.89145 1.93425 1.93862 1.88998 1.90465 1.90402 2.08069 2.07959 2.12290 2.05960 2.10926 2.11432 2.09722 2.08647 2.09949 2.11497 2.07363 2.09458 2.08807 2.09729 2.09782 3.11753 -0.03048 0.01326 -3.10407 -0.38029 1.75939 -2.43209 -2.88892 0.27603 1.24853 -1.86970 -0.85346 2.31149 0.94452 -1.12702 3.03663 3.07025 0.99871 -1.12082 -1.12134 3.09031 0.97078 3.13656 -0.00380 0.00115 -3.13922 -3.13565 0.00585 -0.00102 3.14048 -0.00047 -3.14148 3.13987 -0.00115 0.00023 3.14117 -3.14127 -0.00033 -0.00029 -3.14122 3.14072 -0.00021 0.00041 3.14134 -3.14052 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000014 0.006112 0.001905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.471564e-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 1 1 2 2 3 4 4 4 5 5 7 7 7 8 8 9 9 10 10 11 11 12 5 6 4 22 6 6 7 13 8 9 14 15 16 10 17 11 18 12 19 12 20 21 1.4366 1.3891 1.4585 0.996 1.2535 1.5338 1.5473 1.1046 1.4118 1.4137 1.1025 1.1044 1.104 1.4102 1.094 1.4149 1.0903 1.4153 1.0951 1.4127 1.0954 1.095 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 2 2 2 6 6 7 1 1 8 1 1 3 4 4 4 14 14 15 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 22 6 7 13 7 13 13 8 9 9 3 4 4 14 15 16 15 16 16 10 17 17 11 18 18 12 19 19 12 20 20 11 21 21 125.6365 108.033 109.3234 111.2811 107.1473 110.7213 108.634 109.6321 112.9514 125.2521 121.7954 126.3375 110.4112 123.2363 108.3681 110.8275 111.0736 108.2925 109.1294 109.0891 119.2182 119.1514 121.6304 118.0075 120.8523 121.1402 120.1616 119.5445 120.2939 121.1811 118.8084 120.0105 119.6363 120.1672 120.1964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 5 5 22 22 22 2 2 7 7 13 13 2 2 2 6 6 6 13 13 13 1 1 9 9 1 1 8 8 5 5 17 17 5 5 18 18 8 8 19 19 9 9 20 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 6 6 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 9 3 4 6 7 13 1 3 1 3 1 3 14 15 16 14 15 16 14 15 16 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 178.4478 -1.9414 0.7899 -177.8301 -21.8178 100.7953 -139.3688 -165.5134 15.8155 71.5397 -107.1313 -48.9011 132.4279 54.1143 -64.5809 173.9814 175.9187 57.2235 -64.2142 -64.2368 177.068 55.6303 179.6926 -0.2361 0.0665 -179.8621 -179.6374 0.3747 -0.0591 179.9531 -0.0297 -179.9941 179.8971 -0.0673 0.0157 179.9777 -179.9965 -0.0346 -0.0121 -179.9772 179.9521 -0.0131 0.0191 179.9843 -179.9423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:7,12,10,11,8,9,4,5,6,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22OOO1CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2;s1;s1s3s4;s4;s5;s5;s8;s9;s10s11;s4;s7;s7;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.445269 0.000000 2.291476 2.872393 0.000000 2.347170 1.417806 2.475287 0.000000 1.403368 4.713283 2.870703 3.714688 0.000000 1.381228 2.395237 1.200408 1.543870 2.464829 0.000000 3.218694 2.442667 3.203440 1.519043 4.488163 2.496133 0.000000 2.327216 5.728622 4.236333 4.618041 1.404535 3.646852 5.304260 0.000000 2.483243 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0.03950 -0.00052 -0.00419 0.00495 -0.00208 0.00053 -0.00592 0.14900 -0.00612 0.01209 0.03877 0.06281 -0.06737 -0.00458 0.00503 0.03402 -0.00017 -0.01903 0.01473 0.02111 -0.04026 0.04922 0.00567 -0.01978 -0.05362 0.06624 -0.01031 -0.02337 0.05873 -0.03873 0.04005 -0.03116 -0.02438 -0.03859 0.01347 0.03578 -0.00523 -0.05239 0.01121 -0.01185 -0.06038 -0.01586 0.04088 0.02007 0.01200 -0.00032 -0.04538 -0.02558 -0.01344 -0.01296 -0.02668 -0.12347 -0.00247 -0.04849 0.12006 0.08688 0.40072 -0.16849 -0.07961 -0.08190 -0.01691 0.05155 -0.05891 0.15834 -0.25778 -0.16071 0.29109 -0.18679 0.21580 0.18422 0.13525 0.49764 -0.86189 0.52589 0.27739 -0.04397 -0.06865 -0.00776 -0.09932 -0.02628 0.06411 0.01437 0.20446 -0.20922 -0.07949 -0.42027 -0.23257 -0.06833 0.00162 0.01036 -0.00028 -0.00078 0.00100 0.00846 -0.00410 0.00054 -0.00072 -0.01897 -0.00366 -0.00135 -0.00002 -0.00010 0.00058 -0.00012 -0.00014 0.00069 0.00011 0.00010 0.00006 0.00008 0.00002 0.00023 -0.00388 -0.00321 0.00841 0.00419 -0.01924 -0.00622 -0.01092 -0.01640 -0.04842 0.03495 -0.04761 0.05905 -0.00233 0.07287 -0.00690 0.07258 0.00524 -0.02764 -0.00840 0.00748 0.03085 -0.01314 -0.04749 -0.01934 0.02150 0.01972 -0.01531 0.09443 0.05598 -0.00031 -0.01770 0.01555 0.01467 0.00077 -0.02173 1.12004 -0.15905 0.14736 0.51283 0.28769 -0.73998 -0.04846 -0.02956 -0.08667 -0.43017 -0.08086 -0.04033 -0.02890 -0.38075 -0.09855 0.41293 -0.17669 -0.08983 0.29631 0.12619 -0.16466 0.25976 -0.20941 0.09820 -0.08095 -0.03366 -0.08352 0.09848 -0.03526 -0.16889 0.03605 0.19163 -0.29495 -0.13837 -0.20275 -0.08195 -0.21408 -0.40146 -0.06521 0.30293 0.03401 -0.09378 0.04911 -0.06893 -0.15728 0.02543 -0.13279 0.11274 0.04275 -0.03334 0.03533 -0.02418 0.04291 0.01729 -0.01382 0.36919 -0.11640 1.91445 -0.10403 -0.21624 0.05640 0.16730 -0.00621 0.15500 -0.32323 0.76230 -0.44421 -0.22177 0.26819 0.31082 0.36538 -0.12443 0.26393 0.04691 0.09219 0.00038 0.03783 0.06186 0.24094 0.25097 0.03137 -0.00529 -0.01318 0.00743 -0.01532 0.01221 0.01188 0.00346 0.00021 0.00473 -0.02012 0.00025 -0.00737 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13228 0.85935 0.94644 0.87718 1.00557 1.22578 1.23400 0.14457 0.39367 0.45161 1.13229 0.85954 0.94377 0.89690 1.22222 1.08183 1.16010 0.43147 0.28840 0.40425 1.13244 0.85922 0.97476 0.82874 1.30378 1.07660 1.03796 0.42139 0.22915 0.32489 1.17440 0.81407 0.74697 0.55965 0.81531 0.83565 0.91774 0.05946 0.06632 0.16703 1.17442 0.81400 0.77750 0.28305 0.74635 0.95162 0.85443 -0.07526 -0.05603 0.15327 1.17460 0.81384 0.81101 0.24010 0.87150 0.83179 0.76221 0.08504 0.10181 0.13166 1.17421 0.81433 0.72868 0.67678 0.92072 0.91966 0.89364 0.22900 0.20681 0.14958 1.17434 0.81408 0.75243 0.54134 0.92528 0.90751 0.80533 0.06666 0.19116 0.23173 1.17432 0.81411 0.75171 0.52821 0.94320 0.90669 0.79683 0.03788 0.15717 0.21761 1.17439 0.81415 0.75758 0.50280 0.92589 0.90922 0.78443 0.02843 0.09403 0.20191 1.17439 0.81411 0.75613 0.52567 0.91905 0.91399 0.78515 -0.01528 0.12093 0.22319 1.17438 0.81416 0.75542 0.51795 0.94372 0.89026 0.78984 0.15086 0.01393 0.19943 0.50678 0.23285 0.50864 0.23998 0.51076 0.26056 0.50935 0.25540 0.51447 0.22242 0.50574 0.19207 0.51834 0.24692 0.51774 0.24799 0.51886 0.24697 0.48430 0.16514 -0.8658 1.4716 1.2963 2.1437 -61.4765 -66.5368 -75.2238 1.9211 5.4279 -3.0963 6.2692 1.2089 -7.4781 1.9211 5.4279 -3.0963 -33.8336 -8.9773 29.9890 -6.1044 -1.5020 38.2354 -9.2810 -0.6209 5.2047 5.4938 -2605.0918 -427.0898 -237.8087 -33.8921 168.3985 -8.3655 24.7785 101.9356 31.6102 -479.7261 -575.4779 -108.6855 -24.1134 20.6542 13.9220 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:7,12,10,11,8,9,4,5,6,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22OOO1CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2;s1;s1s3s4;s4;s5;s5;s8;s9;s10s11;s4;s7;s7;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.648737 0.000000 2.358934 2.743237 0.000000 2.401717 1.458495 2.455885 0.000000 1.436625 4.932187 2.973152 3.795716 0.000000 1.389120 2.441338 1.253528 1.533778 2.513769 0.000000 3.029663 2.481791 3.427952 1.547254 4.343682 2.534919 0.000000 2.374653 6.019417 4.348827 4.731546 1.411823 3.704009 5.070300 0.000000 2.531160 5.421745 2.917820 4.562017 1.413677 3.062273 5.221015 2.468788 0.000000 3.687628 7.314513 5.363647 6.081684 2.434218 4.929112 6.416148 1.410151 2.845167 0.000000 3.784198 6.835348 4.294097 5.950571 2.424665 4.468349 6.533644 2.822400 1.414907 2.444610 0.000000 4.241045 7.669927 5.346117 6.600835 2.810435 5.241614 7.052336 2.448913 2.463201 1.415312 1.412676 0.000000 2.573221 2.072998 3.209355 1.104600 3.973511 2.157612 2.182334 4.691919 4.921259 6.073432 6.249228 6.744085 0.000000 4.015735 2.674053 4.329707 2.164367 5.378263 3.476739 1.102465 6.034819 6.289909 7.406054 7.613013 8.106198 2.522825 0.000000 3.426722 2.793831 3.330332 2.197446 4.558814 2.771913 1.104381 5.407667 5.211503 6.655911 6.497929 7.132010 3.103838 1.788681 0.000000 2.788071 3.436778 3.891830 2.200280 3.985007 2.831636 1.104005 4.435587 5.054004 5.770932 6.252567 6.564054 2.508856 1.797767 1.798878 0.000000 2.531770 6.006281 4.808619 4.618877 2.166786 3.918057 4.809234 1.094037 3.447689 2.191712 3.916111 3.450803 4.406826 5.659197 5.310475 4.026574 0.000000 2.812006 4.938198 2.239623 4.341197 2.183567 2.813071 5.114137 3.455791 1.090260 3.935412 2.187718 3.454255 4.856957 6.157558 4.982279 5.176461 4.343011 0.000000 4.544911 8.188328 6.392155 6.890858 3.426309 5.858738 7.126532 2.170400 3.940238 1.095079 3.439873 2.183102 6.784405 8.061641 7.427792 6.368649 2.523977 5.030474 0.000000 4.686469 7.418780 4.745137 6.687271 3.416064 5.162755 7.316966 3.917807 2.166942 3.438697 1.095413 2.177966 7.065627 8.400650 7.177710 7.134343 5.011467 2.506720 4.347982 0.000000 5.335529 8.748565 6.366696 7.694691 3.905446 6.323587 8.126587 3.441238 3.452640 2.181692 2.179631 1.095015 7.831449 9.182810 8.176846 7.613950 4.360014 4.357144 2.517983 2.511312 0.000000 3.736788 0.995961 2.193066 2.004619 4.840994 2.370507 2.984683 6.072946 5.073527 7.273229 6.469619 7.447232 2.811876 3.375790 2.973234 3.929154 6.233484 4.424097 8.223729 6.930544 8.497089 0.000000 2.5406346 0.4540171 0.4014380 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3972 LenP2D= 13778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.92D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.624589215488 -573.595369913711 0.029219301777 -573.798739520398 -0.203369606687 -573.822725646654 -0.023986126256 -573.888437082307 -0.065711435653 -573.891081238247 -0.002644155940 -573.891295166942 -0.000213928695 -573.891333110245 -0.000037943303 -573.891339171921 -0.000006061676 -573.891377566739 -0.000038394818 -573.891377766702 -0.000000199963 -573.891377793537 -0.000000026836 -573.891377859668 -0.000000066130 -573.891377868146 -0.000000008478 -573.891377868563 -0.000000000417 -573.891377868612 -0.000000000049 -573.891377868616 -0.000000000004 -573.891377869 17 5.718259338017e+02 -2.680822382888e+03 8.653744909196e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.40636221e-01 5.78969267e-01 5.09993765e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001869284 0.010509332 -0.005934110 0.022891223 -0.019706332 -0.015592374 0.006469488 -0.065275301 0.034334621 -0.011948922 0.002546435 -0.002586587 0.000977541 0.010050649 -0.003587705 0.007880129 0.066029899 -0.036686104 0.006443860 0.013223028 0.006282623 -0.001127701 -0.000869017 0.000366142 0.003939392 -0.014111315 0.005258189 -0.007835982 0.008801974 -0.002868968 -0.004745672 -0.006847590 0.003462471 -0.010890937 -0.001135181 0.001747654 -0.003035404 -0.003669107 0.013552581 0.001840570 0.000866971 -0.003046466 -0.001127076 -0.005894320 0.002635459 -0.003315300 0.002914805 0.001131015 0.002866651 0.002760252 -0.001557405 -0.001755056 0.002060824 -0.000598151 -0.002495056 0.002775842 -0.000951976 -0.001116416 -0.002924077 0.001386830 -0.004971762 -0.000467522 0.000767366 -0.000812855 -0.001640252 0.002484897 0.066029899 0.014589188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.902866299894 -573.902881311009 -0.000015011115 -573.902881245183 0.000000065826 -573.902881417160 -0.000000171977 -573.902881422009 -0.000000004849 -573.902881424743 -0.000000002734 -573.902881424919 -0.000000000176 -573.902881424931 -0.000000000013 -573.902881424932 0.000000000000 -573.902881425 9 5.711689235509e+02 -2.663256219157e+03 8.569010931773e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838995 -18.788593 -18.760104 -10.052444 -9.987210 -9.975094 -9.923812 -9.923469 -9.922219 -9.920231 -9.919476 -9.898525 -1.038605 -0.969031 -0.930416 -0.794371 -0.722696 -0.694034 -0.687288 -0.620909 -0.578410 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22.366942 22.510306 22.539971 22.554225 22.611208 22.615029 22.654937 22.752846 41.479773 41.499711 41.519512 29.114713 29.116997 29.118560 15.956634 15.957469 15.959170 15.955435 15.955248 15.955959 15.954561 15.956178 15.956497 2.510229 2.740500 2.602843 1.556297 1.704213 1.616433 1.689457 1.721187 1.565165 1.573413 1.537980 1.534742 1.287278 1.784221 1.639544 1.533074 1.492455 1.598219 1.222306 1.449899 1.221381 1.622116 1.401700 1.285412 1.677282 1.659446 1.811729 2.307458 2.360573 1.139456 1.630518 2.150517 2.048972 1.385323 1.831882 2.495263 1.700621 1.758514 1.659168 1.183559 1.226321 1.193193 1.240376 1.425320 1.776862 1.930979 1.482275 1.360585 1.619491 1.362415 1.336600 1.103312 1.440375 1.614895 1.345719 1.518338 1.331254 1.450771 1.379730 1.506529 1.359145 1.500035 2.024585 1.909959 1.802974 1.700556 1.546628 1.696892 1.999076 1.877158 1.551814 1.917185 2.106591 1.950133 2.288394 1.522186 1.946817 1.559339 3.053750 2.373515 2.127554 2.615795 2.987024 2.127420 2.131037 2.163823 2.518993 2.884996 2.650971 2.465237 2.622786 2.662635 2.890146 2.898370 2.825624 2.933374 2.920783 2.938715 2.888514 2.697850 2.974944 2.991050 2.948931 2.672695 2.606438 2.624127 2.638568 2.802046 2.608558 2.698930 2.877955 3.115048 3.005756 4.791119 5.003489 5.391137 57.408020 57.407255 57.406274 57.406221 57.401692 57.384989 57.387269 57.395769 57.381463 105.852253 105.847734 105.841849 5.711689235509D+02 PT1293S Fri Mar 2 07:16:35 2018 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 O O O C C C C C C C C C H H H H H H H H H H -0.270443 -0.420765 -0.188929 -0.156582 0.376645 0.176445 -0.713412 -0.409856 -0.327713 -0.192839 -0.217335 -0.249940 0.260372 0.251372 0.228682 0.235250 0.263111 0.302192 0.234734 0.234275 0.234174 0.350561 0.00000 -9.97509 -9.92381 -9.92347 -9.92222 -9.92023 -9.91948 -9.89852 -1.03860 -0.96903 -0.93042 -0.79437 -0.72270 -0.69403 -0.68729 -0.62091 -0.57841 -0.56209 -0.52533 -0.49222 -0.46283 -0.44983 -0.43513 -0.42357 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83900 -18.78859 -18.76010 -10.05244 -9.98721 -9.97509 -9.92381 -9.92347 -9.92222 -9.92023 -9.91948 -9.89852 -1.03860 -0.96903 -0.93042 -0.79437 -0.72270 -0.69403 -0.68729 -0.62091 -0.57841 -0.56209 -0.52533 -0.49222 -0.46283 -0.44983 -0.43513 -0.42357 -0.40903 -0.40251 -0.39206 -0.38040 -0.35801 -0.35246 -0.34032 -0.33463 -0.33175 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13231 0.85936 0.94573 0.88860 0.99588 1.21422 1.23577 0.16427 0.38170 0.45999 1.13235 0.85949 0.94597 0.91023 1.14612 1.01186 1.28213 0.43094 0.24836 0.48151 1.13254 0.85916 0.97595 0.86078 1.29972 1.05012 1.02641 0.44159 0.22612 0.36796 1.17442 0.81406 0.74515 0.56431 0.77711 0.82962 0.95013 0.06186 0.02737 0.18624 1.17448 0.81403 0.77626 0.31170 0.72310 0.95630 0.84314 -0.07564 -0.08369 0.17922 1.17467 0.81391 0.80980 0.26314 0.86439 0.82923 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0.362978 0.00000 -1.06842433e+00 6.67345851e-01 3.22869845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7157 1.6962 0.8207 3.3054 -71.0749 -66.1856 -73.3084 3.4966 3.3297 -3.1661 -0.8852 4.0040 -3.1188 3.4966 3.3297 -3.1661 -107.9743 -3.8851 23.6782 -11.9606 11.2349 35.6504 -2.1817 -1.4824 6.5132 1.4511 -2965.2268 -492.0374 -174.9594 47.2418 171.6266 3.0187 6.0049 101.8215 17.4260 -495.4823 -553.6817 -117.9913 -35.7179 27.8197 17.0596 0 -573.9028814 3.917E-9 2.888E-5 -0.6581502,2.9768774,-2.3187272,2.5996244,2.4755599,-2.3539317 C01 [X(C9H10O3)] -1.0684243 0.6673459 0.3228698 @ 0.000056198 -0.000037442 0.000027860 -0.000051319 0.000038431 0.000012033 0.000014072 -0.000029688 0.000013370 0.000126493 -0.000049562 -0.000070073 -0.000031872 0.000017310 -0.000013391 -0.000110002 0.000056825 -0.000008002 -0.000027478 0.000009409 0.000011566 -0.000002492 -0.000001629 -0.000005257 0.000033943 0.000011692 0.000006352 0.000005078 0.000006852 -0.000006684 -0.000010526 -0.000017613 0.000006062 -0.000003213 -0.000004083 0.000004445 -0.000013927 -0.000003231 0.000015722 0.000009607 0.000005375 0.000001463 0.000002885 -0.000003985 0.000009077 0.000000988 0.000005844 -0.000006290 0.000004924 0.000000984 -0.000004088 0.000006897 -0.000006764 -0.000000115 -0.000004931 -0.000000345 -0.000001853 -0.000000132 -0.000000901 0.000003732 -0.000005271 0.000001037 0.000000984 0.000000079 0.000001482 0.000003086 156.09449999999998 AuxInfo=1/0/N:7,12,10,11,8,9,4,5,6,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22OOO1CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2;s1;s1s3s4;s4;s5;s5;s8;s9;s10s11;s4;s7;s7;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000267697 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:7,12,10,11,8,9,4,5,6,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22OOO1CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2;s1;s1s3s4;s4;s5;s5;s8;s9;s10s11;s4;s7;s7;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32113.inp" -scrdir="/scratch/" chk=000267697-Freq.chk nprocshared=4 mem=7GB #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 000267697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000197 0.000040 0.042580 0.015832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.773764e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.2833212984 140 328 140 44 44 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 22 22 22 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 0 156.09449999999998 AuxInfo=1/0/N:7,12,10,11,8,9,4,5,6,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22OOO1CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2;s1;s1s3s4;s4;s5;s5;s8;s9;s10s11;s4;s7;s7;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.648737 0.000000 2.358935 2.743237 0.000000 2.401718 1.458495 2.455885 0.000000 1.436625 4.932187 2.973152 3.795717 0.000000 1.389120 2.441338 1.253529 1.533778 2.513769 0.000000 3.029664 2.481792 3.427953 1.547255 4.343683 2.534920 0.000000 2.374652 6.019416 4.348827 4.731547 1.411823 3.704009 5.070301 0.000000 2.531159 5.421745 2.917819 4.562017 1.413676 3.062272 5.221015 2.468787 0.000000 3.687628 7.314513 5.363647 6.081684 2.434217 4.929111 6.416148 1.410151 2.845167 0.000000 3.784198 6.835348 4.294097 5.950572 2.424665 4.468348 6.533644 2.822399 1.414908 2.444610 0.000000 4.241044 7.669926 5.346117 6.600835 2.810434 5.241613 7.052336 2.448913 2.463201 1.415312 1.412676 0.000000 2.573222 2.072998 3.209355 1.104600 3.973512 2.157612 2.182333 4.691919 4.921258 6.073433 6.249228 6.744085 0.000000 4.015735 2.674053 4.329707 2.164367 5.378263 3.476739 1.102465 6.034818 6.289908 7.406054 7.613013 8.106198 2.522825 0.000000 3.426722 2.793831 3.330332 2.197446 4.558814 2.771913 1.104380 5.407667 5.211502 6.655911 6.497929 7.132009 3.103837 1.788681 0.000000 2.788071 3.436777 3.891830 2.200280 3.985007 2.831635 1.104005 4.435586 5.054003 5.770932 6.252567 6.564054 2.508856 1.797767 1.798878 0.000000 2.531770 6.006280 4.808619 4.618877 2.166785 3.918056 4.809234 1.094037 3.447688 2.191712 3.916111 3.450802 4.406826 5.659197 5.310475 4.026573 0.000000 2.812006 4.938198 2.239623 4.341197 2.183567 2.813071 5.114138 3.455791 1.090261 3.935413 2.187718 3.454255 4.856958 6.157558 4.982279 5.176460 4.343011 0.000000 4.544910 8.188328 6.392155 6.890858 3.426309 5.858738 7.126532 2.170400 3.940238 1.095079 3.439874 2.183103 6.784405 8.061640 7.427791 6.368649 2.523977 5.030475 0.000000 4.686469 7.418781 4.745137 6.687271 3.416064 5.162755 7.316967 3.917807 2.166943 3.438697 1.095413 2.177966 7.065628 8.400650 7.177710 7.134343 5.011467 2.506720 4.347983 0.000000 5.335529 8.748565 6.366696 7.694692 3.905446 6.323587 8.126588 3.441238 3.452641 2.181693 2.179631 1.095016 7.831449 9.182810 8.176846 7.613950 4.360014 4.357144 2.517983 2.511313 0.000000 3.736789 0.995962 2.193066 2.004619 4.840995 2.370508 2.984683 6.072946 5.073526 7.273229 6.469619 7.447231 2.811877 3.375790 2.973234 3.929155 6.233483 4.424096 8.223729 6.930545 8.497090 0.000000 C9H10O3 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 0 156.09449999999998 AuxInfo=1/0/N:7,12,10,11,8,9,4,5,6,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:22OOO1CC3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2;s1;s1s3s4;s4;s5;s5;s8;s9;s10s11;s4;s7;s7;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.5406345 0.4540171 0.4014380 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= 4278 NPrTT= 22018 LenC2= 3972 LenP2D= 13778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.92D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.637758944471 -573.554970060719 0.082788883752 -573.793134479571 -0.238164418852 -573.770868932906 0.022265546665 -573.868734764570 -0.097865831664 -573.902069616426 -0.033334851855 -573.902685443911 -0.000615827485 -573.902834404242 -0.000148960331 -573.902845016073 -0.000010611831 -573.902858626201 -0.000013610128 -573.902858240902 0.000000385299 -573.902858863350 -0.000000622448 -573.902858876589 -0.000000013238 -573.902858889904 -0.000000013316 -573.902858892381 -0.000000002476 -573.902858892485 -0.000000000104 -573.902858892487 -0.000000000002 -573.902858892 17 5.711690335277e+02 -2.663256437131e+03 8.569012234124e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 2.56D+02 8.32D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 8.39D+01 2.05D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 3.18D-01 7.37D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 1.03D-04 8.63D-04. 44 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 1.44D-08 1.93D-05. 5 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 1.54D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 4.27D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.154 -2.584 108.032 2.234 7.561 55.435 249.974 -13.002 230.804 7.863 27.027 84.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT695.600S Fri Mar 2 07:19:45 2018 -18.83900 -18.78859 -18.76010 -10.05244 -9.98720 -9.97509 -9.92381 -9.92347 -9.92222 -9.92022 -9.91947 -9.89852 -1.03861 -0.96903 -0.93041 -0.79437 -0.72269 -0.69403 -0.68729 -0.62091 -0.57841 -0.56209 -0.52533 -0.49222 -0.46283 -0.44983 -0.43513 -0.42357 -0.40903 -0.40251 -0.39206 -0.38039 -0.35801 -0.35246 -0.34032 -0.33462 -0.33175 -0.31636 -0.30699 -0.28803 -0.25251 -0.24245 -0.22996 -0.22173 -0.07783 -0.05328 -0.03621 0.04034 0.05603 0.08743 0.09953 0.10751 0.11990 0.12227 0.12875 0.13871 0.14493 0.15487 0.15941 0.16538 0.18190 0.18544 0.19717 0.21286 0.23908 0.24826 0.25448 0.25740 0.26288 0.27824 0.28968 0.29169 0.32086 0.32790 0.33950 0.34049 0.34848 0.35914 0.36292 0.37301 0.38474 0.38660 0.39479 0.40082 0.40434 0.42232 0.42984 0.45755 0.46947 0.47511 0.49154 0.55241 0.57789 0.59587 0.60680 0.61508 0.64639 0.66247 0.67613 0.69663 0.70868 0.75385 0.78751 0.83591 0.85018 0.86109 0.89301 0.90176 0.91999 0.93796 0.95002 0.98432 0.99274 1.00790 1.03688 1.06690 1.08515 1.11398 1.12576 1.15957 1.17840 1.26126 1.29209 1.36672 1.45895 1.62958 1.66245 1.71820 22.26556 22.36694 22.51031 22.53998 22.55422 22.61121 22.61503 22.65494 22.75285 41.47978 41.49971 41.51951 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 O O O C C C C C C C C C H H H H H H H H H H -0.277881 -0.448967 -0.240340 -0.130256 0.381269 0.174568 -0.661894 -0.397339 -0.321546 -0.194040 -0.208589 -0.243796 0.246607 0.249124 0.222235 0.224749 0.258622 0.303806 0.234555 0.232712 0.233421 0.362980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.277881 -0.085987 -0.240340 0.116351 0.381269 0.174568 0.034215 -0.138716 -0.017740 0.040515 0.024123 -0.010375 0.00000 1.10416070e+00 -6.08974398e-01 3.18194345e-01 1.53153880e+02 -2.58360656e+00 1.08032258e+02 2.23401316e+00 7.56106878e+00 5.54345853e+01 -7.4263 0.0004 0.0007 0.0010 2.7356 5.0188 27.1808 46.8855 62.6953 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 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 26.8813 46.8789 62.6752 115.8989 198.6885 222.3057 251.9861 292.3669 308.7689 321.7496 349.6823 409.8818 421.8820 502.9110 577.1146 604.7694 640.2669 693.1506 704.0297 764.8705 766.7653 829.9325 845.5804 905.9676 926.8575 979.3201 987.0051 997.5476 1015.1262 1023.4413 1068.2212 1080.9400 1090.4487 1141.0778 1161.3003 1171.4974 1191.5305 1238.4558 1302.7273 1313.2390 1372.3800 1380.7638 1385.8892 1443.5474 1463.3858 1470.3254 1472.9772 1591.0488 1609.0126 1620.8864 2995.3850 3037.5295 3099.6346 3110.3522 3135.4373 3146.6835 3162.4677 3175.2903 3209.3178 3489.9001 3.6673 7.0101 5.2185 4.7563 3.1979 1.1678 4.5198 2.4991 3.9203 1.8535 5.7925 2.9304 2.6482 3.1373 7.2523 6.3306 5.9651 2.2950 3.9025 6.2045 1.5291 4.4937 1.2480 2.6027 1.3992 1.3615 6.2526 1.3064 2.0046 2.1669 2.7024 1.5457 2.1900 2.2743 2.6642 1.0684 1.4041 1.4679 1.2774 1.3202 1.3806 1.3911 4.0631 2.2658 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