Gaussian 09 GINC-KIMIK2019 CBGUSER 000267935 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 202.0999999999999 0 1 AuxInfo=1/0/N:15,14,12,11,13,8,10,9,7,6,5,3,4,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:24OOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3s4;s6;s7;s1s7;s2s8;s9;s10s11;s5s8;s1;s2;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28890.inp" -scrdir="/scratch/" chk=000267935.chk nprocshared=4 mem=7GB #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 000267935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 6 7 7 8 8 9 10 11 11 12 13 14 14 14 15 15 15 9 14 10 15 6 6 13 7 8 9 10 13 11 12 12 16 17 18 19 20 21 22 23 24 1.3677 1.4478 1.3774 1.4494 1.2155 1.2162 1.207 1.4904 1.4159 1.3978 1.4014 1.5029 1.4289 1.4166 1.3754 1.0937 1.0893 1.104 1.0979 1.0939 1.0998 1.0936 1.0998 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 3 3 4 6 6 8 7 7 10 1 1 7 2 2 8 9 9 12 10 10 11 5 5 8 1 1 1 19 19 20 2 2 2 22 22 23 1 2 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 14 14 14 15 15 15 15 15 15 14 15 4 7 7 8 9 9 10 13 13 7 11 11 8 12 12 12 16 16 11 17 17 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 121.4546 118.2192 125.8558 116.8375 117.2379 118.0204 121.9454 120.0263 118.6752 123.7055 117.6171 130.7802 109.168 120.0231 113.6627 124.5793 121.7546 120.5076 117.7231 121.7692 119.0097 120.7285 120.2618 123.1646 122.8415 113.9809 110.7712 110.5585 101.0533 112.7235 110.6032 110.5437 110.5123 101.3176 110.338 110.9132 112.4365 110.7925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 15 15 10 10 10 3 3 4 4 6 6 9 9 6 6 8 8 7 7 13 13 7 7 10 10 1 1 7 7 2 2 8 8 9 9 16 16 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 14 14 14 10 10 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 7 11 19 20 21 8 12 22 23 24 8 9 8 9 10 13 10 13 1 11 1 11 2 12 2 12 5 18 5 18 12 16 12 16 11 17 11 17 10 17 10 17 6.6076 -175.3891 59.7758 -65.9206 177.0056 177.8364 -2.8289 -61.4046 -179.0213 63.5736 -74.7524 104.2272 108.0853 -72.9351 178.965 -1.5977 -0.0349 179.4023 -1.601 -179.4227 177.3585 -0.4631 179.8686 0.5127 0.3969 -178.9589 -29.5062 151.7717 149.9366 -28.7855 -177.751 2.1616 0.5028 -179.5846 -179.7611 0.1778 -0.4777 179.4612 -0.0359 -179.9751 -179.9449 0.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30723 LenC2= 5418 LenP2D= 18603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.40D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00817 0.01037 0.01194 0.01563 0.01661 0.01798 0.01932 0.01961 0.02035 0.02037 0.02087 0.02145 0.02207 0.03799 0.07190 0.07242 0.09940 0.10037 0.10642 0.10697 0.15421 0.15775 0.15995 0.15999 0.16008 0.16014 0.16164 0.16338 0.16790 0.22305 0.22538 0.23201 0.23613 0.24708 0.25000 0.25090 0.25473 0.26163 0.27292 0.29418 0.32124 0.33195 0.33649 0.33723 0.33795 0.34032 0.34369 0.34391 0.34404 0.34498 0.34962 0.38546 0.39089 0.39210 0.41045 0.43662 0.44511 0.48666 0.49916 0.50512 0.51943 0.70432 0.85528 0.98326 1.00720 RFO step: Lambda=-2.14121857D-07. 1 2 0.00091335 0.00000048 0.00000060 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.63378 2.79179 2.63927 2.77421 2.43078 2.43112 2.38471 2.82915 2.69575 2.67830 2.69815 2.80389 2.68907 2.67936 2.64525 2.06733 2.06470 2.09671 2.08434 2.08444 2.07711 2.09081 2.07699 2.09080 2.16127 2.06249 2.18680 2.04573 2.04529 2.06934 2.08627 2.12758 2.07272 2.12993 2.08054 2.27110 1.96449 2.04760 2.02831 2.16014 2.09473 2.13546 2.03666 2.11107 2.08828 2.11536 2.07954 2.16373 2.11763 2.00182 1.94188 1.94147 1.81144 1.92969 1.91781 1.91826 1.93965 1.82973 1.93976 1.91571 1.92125 1.91576 -0.02115 3.12318 1.08877 -1.07108 -3.13291 3.14129 -0.00064 -1.07205 -3.14052 1.07408 -1.61906 1.52278 1.62779 -1.51356 3.14155 -0.00121 -0.00030 3.14013 0.00306 -3.14138 -3.13828 0.00047 3.14136 0.00009 0.00090 -3.14037 -0.00135 3.14083 3.13907 -0.00194 3.13878 -0.00272 -0.00046 3.14122 -3.14132 0.00054 -0.00008 -3.14140 0.00027 -3.14159 -3.14142 -0.00009 0.00003 0.00000 0.00006 0.00004 0.00012 0.00003 -0.00008 -0.00013 0.00003 0.00007 0.00002 0.00002 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00017 0.00011 -0.00002 0.00003 -0.00002 -0.00008 0.00010 -0.00003 0.00003 -0.00001 -0.00002 0.00009 -0.00008 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00011 0.00002 0.00017 0.00005 -0.00007 -0.00025 0.00000 0.00000 0.00015 -0.00004 0.00006 -0.00011 -0.00004 -0.00002 -0.00002 -0.00011 -0.00002 -0.00003 -0.00003 -0.00004 -0.00001 -0.00004 0.00004 0.00010 -0.00005 0.00014 -0.00010 -0.00011 0.00011 0.00000 -0.00001 0.00022 -0.00022 0.00016 -0.00010 -0.00006 0.00006 -0.00009 0.00002 0.00010 0.00007 -0.00017 -0.00005 0.00010 -0.00005 0.00000 -0.00010 0.00011 0.00004 -0.00002 0.00014 -0.00020 0.00001 0.00004 0.00001 0.00003 0.00001 0.00001 -0.00006 -0.00001 0.00025 0.00002 -0.00007 0.00017 0.00005 -0.00012 -0.00015 -0.00025 -0.00029 -0.00031 -0.00005 0.00012 -0.00006 0.00011 0.00036 0.00026 0.00018 0.00008 -0.00066 -0.00042 -0.00048 -0.00024 -0.00013 -0.00010 -0.00004 0.00000 -0.00045 -0.00043 -0.00055 -0.00053 0.00042 0.00012 0.00023 -0.00008 0.00012 0.00014 0.00008 0.00011 -0.00015 -0.00018 0.00017 0.00014 -0.00003 -0.00005 0.00005 0.00005 0.00009 0.00001 -0.00002 -0.00026 0.00003 0.00003 -0.00003 0.00007 -0.00005 0.00014 0.00009 0.00001 -0.00002 0.00010 0.00007 0.00002 0.00003 0.00001 0.00004 0.00001 0.00008 0.00026 -0.00006 0.00005 0.00000 -0.00007 0.00011 -0.00004 0.00005 -0.00015 0.00009 -0.00012 0.00004 0.00008 -0.00009 0.00015 -0.00006 -0.00007 -0.00005 0.00011 0.00004 0.00002 -0.00006 0.00007 0.00018 -0.00025 -0.00007 0.00004 -0.00006 0.00010 -0.00004 0.00003 0.00002 0.00013 -0.00005 -0.00005 0.00003 -0.00008 0.00043 0.00048 0.00055 0.00045 0.00043 -0.00011 0.00012 0.00013 0.00010 0.00015 -0.00168 -0.00124 -0.00153 -0.00109 0.00055 0.00080 0.00009 0.00034 -0.00060 -0.00066 -0.00014 -0.00020 0.00040 0.00018 0.00016 -0.00006 0.00078 0.00061 0.00103 0.00087 -0.00002 0.00033 0.00003 0.00038 -0.00058 -0.00049 -0.00034 -0.00026 0.00024 0.00015 -0.00012 -0.00021 0.00000 -0.00004 0.00016 0.00007 0.00026 0.00006 -0.00010 -0.00052 0.00002 0.00003 0.00012 0.00004 0.00001 0.00002 0.00005 -0.00001 -0.00004 -0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00012 0.00037 -0.00011 0.00020 -0.00010 -0.00018 0.00023 -0.00005 0.00005 0.00008 -0.00012 0.00004 -0.00005 0.00002 -0.00003 0.00006 -0.00003 0.00004 0.00002 -0.00006 -0.00002 0.00012 -0.00011 0.00007 0.00007 -0.00014 -0.00003 0.00002 0.00008 -0.00010 -0.00003 0.00007 0.00003 0.00017 -0.00004 -0.00004 -0.00002 -0.00009 0.00067 0.00050 0.00049 0.00062 0.00048 -0.00022 -0.00003 -0.00012 -0.00019 -0.00016 -0.00174 -0.00111 -0.00160 -0.00098 0.00091 0.00106 0.00027 0.00042 -0.00126 -0.00108 -0.00061 -0.00043 0.00027 0.00009 0.00012 -0.00006 0.00032 0.00018 0.00048 0.00034 0.00041 0.00045 0.00026 0.00030 -0.00046 -0.00035 -0.00026 -0.00015 0.00008 -0.00002 0.00004 -0.00006 2.63378 2.79175 2.63943 2.77428 2.43103 2.43118 2.38462 2.82864 2.69578 2.67833 2.69828 2.80393 2.68908 2.67939 2.64529 2.06732 2.06466 2.09670 2.08439 2.08443 2.07711 2.09078 2.07701 2.09077 2.16139 2.06285 2.18669 2.04592 2.04519 2.06916 2.08649 2.12754 2.07276 2.13001 2.08041 2.27113 1.96444 2.04761 2.02829 2.16020 2.09470 2.13549 2.03668 2.11101 2.08827 2.11548 2.07944 2.16380 2.11771 2.00168 1.94186 1.94149 1.81152 1.92959 1.91778 1.91833 1.93968 1.82989 1.93973 1.91568 1.92123 1.91566 -0.02047 3.12368 1.08926 -1.07046 -3.13243 3.14107 -0.00067 -1.07217 -3.14071 1.07392 -1.62080 1.52166 1.62619 -1.51453 -3.14073 -0.00015 -0.00003 3.14055 0.00180 3.14073 -3.13890 0.00004 -3.14155 0.00018 0.00102 -3.14043 -0.00103 3.14101 3.13955 -0.00160 3.13919 -0.00227 -0.00020 3.14152 3.14140 0.00019 -0.00034 -3.14155 0.00036 3.14158 -3.14137 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000036 0.003837 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.489462e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 6 7 7 8 8 9 10 11 11 12 13 14 14 14 15 15 15 9 14 10 15 6 6 13 7 8 9 10 13 11 12 12 16 17 18 19 20 21 22 23 24 1.3937 1.4774 1.3966 1.468 1.2863 1.2865 1.2619 1.4971 1.4265 1.4173 1.4278 1.4838 1.423 1.4179 1.3998 1.094 1.0926 1.1095 1.103 1.103 1.0992 1.1064 1.0991 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 3 3 4 6 6 8 7 7 10 1 1 7 2 2 8 9 9 12 10 10 11 5 5 8 1 1 1 19 19 20 2 2 2 22 22 23 1 2 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 14 14 14 15 15 15 15 15 15 14 15 4 7 7 8 9 9 10 13 13 7 11 11 8 12 12 12 16 16 11 17 17 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 123.8318 118.1718 125.2942 117.2115 117.1863 118.5643 119.5342 121.9015 118.7581 122.0359 119.206 130.1242 112.557 117.3186 116.2138 123.7668 120.0193 122.3526 116.6918 120.9556 119.6499 121.2012 119.1489 123.9726 121.3315 114.6959 111.2618 111.238 103.7881 110.563 109.8824 109.9082 111.1337 104.8356 111.1403 109.7623 110.0797 109.7648 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 9 9 9 15 15 10 10 10 3 3 4 4 6 6 9 9 6 6 8 8 7 7 13 13 7 7 10 10 1 1 7 7 2 2 8 8 9 9 16 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 9 9 14 14 14 10 10 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 7 11 19 20 21 8 12 22 23 24 8 9 8 9 10 13 10 13 1 11 1 11 2 12 2 12 5 18 5 18 12 16 12 16 11 17 11 17 10 17 10 -1.2117 178.9449 62.3821 -61.3684 -179.5025 179.9828 -0.0365 -61.4237 -179.9385 61.5402 -92.7654 87.2488 93.2653 -86.7205 -180.0024 -0.0695 -0.017 179.916 0.175 180.0122 -179.8103 0.0269 -180.0133 0.0052 0.0518 -179.9297 -0.0774 179.9562 179.8553 -0.1111 179.8389 -0.1559 -0.0263 179.9789 180.0155 0.0309 -0.0045 -179.9891 0.0155 180.0004 -179.9899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.0999999999999 AuxInfo=1/0/N:15,14,12,11,13,8,10,9,7,6,5,3,4,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:24OOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3s4;s6;s7;s1s7;s2s8;s9;s10s11;s5s8;s1;s2;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.514396 0.000000 3.779575 5.261320 0.000000 3.395033 5.564635 2.165268 0.000000 5.458285 3.775461 3.067886 3.237766 0.000000 3.088361 4.815683 1.215521 1.216176 2.812938 0.000000 2.514292 3.633878 2.309685 2.315099 3.005415 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-0.17538 0.03977 0.07978 -0.15588 0.13161 0.15541 -0.12281 -0.09333 -0.09306 -0.13540 0.02555 -0.00636 -0.29491 -0.18394 0.00014 -0.08815 0.12482 -0.15811 0.23173 0.15634 0.13835 0.13555 0.77900 0.05365 -0.27174 0.43651 -1.06819 0.40027 0.54221 -0.43353 -0.50077 -0.27883 -0.05745 -0.05698 0.33472 -0.78737 1.90220 0.23660 -0.36292 -0.29174 0.52062 -0.11263 0.02090 -0.23649 -0.19291 -0.15680 -0.25442 0.05306 0.14796 -0.01148 0.17140 -0.22681 -0.24174 -0.23410 -0.00080 -0.16779 -0.01950 0.03779 0.04323 0.01954 -0.00671 -0.02512 -0.00086 -0.00049 0.00701 0.01687 0.03800 0.00531 -0.02976 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13227 0.85939 0.94348 0.88703 0.96675 1.17951 1.31028 0.12990 0.36912 0.47035 1.13226 0.85941 0.94132 0.89134 0.97803 1.16668 1.31067 0.15915 0.35423 0.47509 1.13263 0.85887 0.98652 0.90348 1.18552 1.15012 1.00523 0.37842 0.33178 0.21323 1.13262 0.85888 0.98549 0.90929 1.09391 1.21355 1.03626 0.31258 0.38056 0.22761 1.13248 0.85918 0.97801 0.84720 1.21628 1.18523 0.99155 0.35413 0.27449 0.31591 1.15949 0.83057 0.89584 0.58536 1.00634 1.00871 0.96664 0.24634 0.22726 0.07127 1.17424 0.81385 0.75525 0.33291 0.87952 0.84172 0.89190 -0.06558 -0.03732 0.21962 1.17425 0.81386 0.74850 0.47739 0.89559 0.92098 0.82497 -0.08236 -0.08544 0.24200 1.17435 0.81394 0.77142 0.30567 0.80036 0.93437 0.83684 -0.02508 -0.01640 0.20090 1.17439 0.81385 0.77358 0.32420 0.78297 0.95428 0.82042 -0.05776 -0.02548 0.19997 1.17436 0.81401 0.75370 0.56541 0.92453 0.93559 0.76344 0.04438 0.14186 0.22563 1.17429 0.81410 0.74902 0.51430 0.94383 0.91658 0.79655 0.07276 0.08804 0.26622 1.17454 0.81387 0.79522 0.46585 0.91896 0.87134 0.73376 0.14967 0.09994 0.13551 1.17430 0.81426 0.74939 0.70038 0.76196 0.90656 0.98846 0.10077 0.15984 0.19287 1.17433 0.81427 0.75190 0.68612 0.81795 0.85519 0.97690 0.13875 0.14055 0.17873 0.50910 0.22234 0.51583 0.22844 0.51384 0.27977 0.51088 0.22651 0.51682 0.24661 0.51380 0.24626 0.51624 0.25566 0.51233 0.23634 0.51627 0.25446 -3.1316 6.3544 0.6999 7.1186 -66.4055 -93.9139 -89.7376 -2.0196 -1.8273 -0.1826 16.9468 -10.5616 -6.3853 -2.0196 -1.8273 -0.1826 -42.6295 33.3526 -87.5739 -32.6247 31.0588 -17.2920 -12.2263 -4.9387 -25.8384 1.4225 -1999.6763 -1371.6491 -235.0407 73.5240 -8.3365 64.2655 -10.3399 -6.7544 -3.3637 -614.1616 -445.2245 -273.5402 1.9103 -18.6043 38.7809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.0999999999999 AuxInfo=1/0/N:15,14,12,11,13,8,10,9,7,6,5,3,4,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:24OOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3s4;s6;s7;s1s7;s2s8;s9;s10s11;s5s8;s1;s2;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641137 0.000000 3.574369 5.569251 0.000000 3.564637 5.573383 2.285149 0.000000 5.403823 4.028983 3.036944 3.042433 0.000000 3.062654 4.911211 1.286312 1.286494 2.653201 0.000000 2.548964 3.704938 2.378486 2.378320 2.950120 1.497124 0.000000 3.821602 2.398110 3.267298 3.270920 2.426232 2.513705 1.426532 0.000000 1.393738 4.257735 3.231763 3.227520 4.365826 2.518336 1.417293 2.486083 0.000000 4.244537 1.396642 4.541911 4.544422 3.685620 3.819995 2.456313 1.427802 2.862859 0.000000 2.342861 3.739695 4.500685 4.497773 5.133649 3.804695 2.425861 2.824726 1.422993 2.435868 0.000000 3.664059 2.482383 5.040692 5.040441 4.885526 4.320619 2.823560 2.464659 2.473099 1.417858 1.399804 0.000000 5.092181 2.769050 3.497239 3.503402 1.261936 2.929990 2.545988 1.483756 3.851427 2.511495 4.308264 3.814527 0.000000 1.477352 6.685437 3.164917 3.168585 5.531544 2.897840 3.133014 4.554845 2.533346 5.316311 3.753288 4.987710 5.556188 0.000000 6.472582 1.468047 6.896397 6.899868 5.494343 6.239618 4.913941 3.745904 5.160877 2.458000 4.279442 2.880113 4.235927 7.682406 0.000000 2.468551 4.649175 5.296402 5.292129 6.204695 4.664256 3.403078 3.918360 2.149476 3.436140 1.093983 2.175232 5.402026 3.943446 4.949457 0.000000 4.496988 2.769420 6.109282 6.109050 5.846262 5.412942 3.915825 3.463045 3.450291 2.192971 2.154786 1.092590 4.702007 5.899165 2.568926 2.494752 0.000000 5.996943 2.313955 4.559357 4.566465 2.068737 4.034774 3.496908 2.192766 4.678366 2.654729 4.864717 4.069942 1.109531 6.587346 3.690757 5.943013 4.768116 0.000000 2.140319 6.772308 3.197562 2.479620 5.244620 2.667653 3.174688 4.556865 2.886801 5.454400 4.174717 5.294079 5.399790 1.102988 7.852417 4.490211 6.252313 6.455417 0.000000 2.140061 6.761494 2.489426 3.226053 5.253413 2.683258 3.174744 4.552944 2.880020 5.443829 4.160438 5.279290 5.400911 1.103036 7.837803 4.473454 6.234867 6.453392 1.813264 0.000000 2.040771 7.603476 4.175728 4.175529 6.630511 3.992988 4.168823 5.574210 3.358308 6.214099 4.368578 5.704707 6.635503 1.099159 8.501460 4.295203 6.514402 7.650801 1.802597 1.802921 0.000000 6.446528 2.133199 7.031169 7.322477 6.006287 6.514905 5.139038 4.113837 5.209302 2.783468 4.205035 2.869663 4.762424 7.714388 1.106408 4.744389 2.368557 4.321363 8.035785 7.812382 8.468908 0.000000 7.481656 2.046813 7.577632 7.582432 5.820621 6.956480 5.734456 4.444420 6.138333 3.326160 5.343578 3.949667 4.609069 8.633241 1.099095 6.044489 3.662968 3.831545 8.752886 8.738933 9.494639 1.804018 0.000000 6.446685 2.133277 7.320840 7.034759 6.005458 6.515842 5.140050 4.114643 5.210391 2.784382 4.206286 2.870862 4.762314 7.719744 1.106403 4.745712 2.369905 4.321302 7.835609 8.026966 8.473801 1.813511 1.804043 0.000000 0.9171860 0.4841249 0.3358552 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 5886 NPrTT= 30723 LenC2= 5392 LenP2D= 18485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.37D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -777.780651643655 -777.793593819983 -0.012942176328 -776.079824417710 1.713769402273 -777.906844487491 -1.827020069781 -778.056113334582 -0.149268847091 -778.093946264692 -0.037832930110 -778.106854415117 -0.012908150425 -778.117304949875 -0.010450534758 -778.118766605069 -0.001461655194 -778.118900507996 -0.000133902927 -778.118952556299 -0.000052048303 -778.118994651601 -0.000042095302 -778.119011842208 -0.000017190607 -778.119014865355 -0.000003023147 -778.119008109003 0.000006756352 -778.119008124526 -0.000000015523 -778.119008214968 -0.000000090443 -778.119008214320 0.000000000649 -778.119008298746 -0.000000084426 -778.119008300067 -0.000000001321 -778.119008300194 -0.000000000128 -778.119008300198 -0.000000000004 -778.119008300219 -0.000000000020 -778.119008300 23 7.758438860089e+02 -3.856314515565e+03 1.285360604498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23205434e+00 2.50001260e+00 2.75374207e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.009075293 0.005245991 0.000235138 -0.006624080 -0.003953382 -0.001450539 0.008085521 -0.046491128 0.087945102 0.046250913 -0.021592898 -0.083576300 0.036389301 -0.063189537 -0.027835888 -0.047540813 0.056305477 -0.003934317 -0.010245505 0.000033392 -0.004206352 0.003343837 -0.007560323 0.004347277 -0.008134758 0.020938309 -0.001234221 0.000312069 0.003563040 0.002883294 0.008694463 -0.005255528 -0.000406805 -0.017959953 -0.001063174 0.000365596 -0.024937551 0.058615267 0.024068814 0.012413216 0.010995896 -0.003798118 -0.007604453 -0.013080605 -0.000249651 0.001494797 -0.001502597 0.000312761 -0.001527188 0.002150345 -0.000145231 -0.005195814 -0.000126294 0.001867247 0.003174206 -0.002920408 -0.000297356 0.003207715 -0.006202447 0.003861712 0.005862613 -0.005675267 0.000801130 -0.001636911 0.007030359 0.004993793 -0.004826708 0.006964011 0.000120532 -0.002070209 0.006771499 -0.004667618 0.087945102 0.022971313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -778.144473872761 -778.144542307557 -0.000068434797 -778.144542499863 -0.000000192306 -778.144542821891 -0.000000322029 -778.144543092417 -0.000000270526 -778.144543115312 -0.000000022895 -778.144543128049 -0.000000012736 -778.144543128243 -0.000000000194 -778.144543128343 -0.000000000100 -778.144543128336 0.000000000007 -778.144543128 10 7.747498089957e+02 -3.826283809959e+03 1.271163302336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825412 -18.815194 -18.809591 -18.809576 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0.543939 0.580133 0.585853 0.608923 0.631629 0.643406 0.656486 0.676836 0.695912 0.701238 0.722620 0.750641 0.764731 0.782529 0.787954 0.805756 0.818529 0.835738 0.847236 0.852303 0.880519 0.919954 0.925813 0.951074 0.967208 1.016003 1.023862 1.024609 1.058707 1.072243 1.097537 1.109624 1.124705 1.142850 1.155449 1.233825 1.262966 1.298362 1.333132 1.428721 1.626791 1.671232 1.734216 1.762469 1.804423 22.218117 22.483299 22.506376 22.517010 22.550197 22.558138 22.638678 22.672911 22.760630 31.320837 41.477957 41.514261 41.526810 41.532997 41.556013 29.116265 29.116433 29.116317 29.116466 29.117033 22.047518 15.955794 15.956311 15.954959 15.953547 15.958223 15.957832 15.952853 15.954005 15.954182 2.503482 2.534746 2.550731 2.835639 2.664163 1.678434 1.830908 1.747669 1.685589 1.846122 1.792278 1.701424 1.665614 1.889928 1.835468 1.826910 1.813420 1.689563 2.462799 1.782917 1.261230 1.389254 1.225204 1.375337 1.683364 1.427911 1.150315 1.681426 2.058969 1.493198 1.571285 2.142005 2.187637 2.092305 1.768782 2.186123 2.422234 2.289087 2.347576 2.056119 2.797061 1.803060 1.867444 1.810443 2.219342 2.112059 2.691276 1.203838 2.095635 2.076552 1.431042 1.510942 1.470584 1.849715 1.196697 1.980661 1.612286 2.211176 1.226004 1.462908 1.692619 1.338443 1.953718 1.367018 1.630675 2.920172 1.695374 1.965491 1.535734 1.727612 2.088665 1.432235 1.429917 1.531761 2.185295 1.955513 1.921295 1.450093 1.437851 2.364299 2.097313 2.052906 1.669620 2.519966 1.893898 1.516548 2.727074 2.148518 2.256928 1.869605 2.436673 2.246984 1.594786 2.835646 2.485063 3.024242 2.083239 2.516063 2.583071 2.306333 2.441539 2.501750 2.476390 2.608282 2.726502 2.603145 2.492079 2.644302 2.552466 2.669438 2.679974 2.512095 2.809813 2.635123 2.897872 2.693246 2.822879 2.821199 2.830866 2.500110 2.671513 2.798965 2.700884 2.800983 2.996475 2.576093 2.988394 2.949213 2.740563 3.008228 3.025423 3.475334 3.357887 5.050274 5.281711 5.282686 5.295502 5.409362 57.411777 57.392011 57.394500 57.399779 57.405981 57.400700 57.399035 57.398823 57.386098 80.065499 105.847743 105.841187 105.842904 105.841652 105.839582 7.747498089957D+02 PT2539.100S Fri Mar 2 01:00:16 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 23 24 O O O O O N C C C C C C C C C H H H H H H H H H -0.248083 -0.268183 -0.145807 -0.150744 -0.154458 0.002173 0.193899 0.070247 0.203628 0.239587 -0.342906 -0.335681 -0.158667 -0.548803 -0.534692 0.268562 0.255728 0.206390 0.262607 0.236570 0.239940 0.228096 0.251329 0.229268 0.00000 -14.21985 -10.00383 -10.00373 -9.99178 -9.98776 -9.97717 -9.95767 -9.95248 -9.94436 -9.94345 -1.11842 -1.00311 -0.98916 -0.96331 -0.96035 -0.82337 -0.75126 -0.73513 -0.68416 -0.66487 -0.63324 -0.60897 -0.55640 -0.54138 -0.50784 -0.49714 -0.48294 -0.47250 -0.45157 -0.44680 -0.44176 -0.42740 -0.42553 -0.40983 -0.40663 -0.39463 -0.38555 -0.37861 -0.35988 -0.34838 -0.33246 -0.31546 -0.30100 -0.28279 -0.27298 -0.26999 -0.25811 -0.23960 -0.21274 -0.20641 -0.13563 -0.11784 -0.05593 -0.02480 0.00831 0.01634 0.05707 0.06970 0.08131 0.08446 0.09006 0.11501 0.13217 0.14153 0.14565 0.14750 0.15331 0.16779 0.16958 0.17503 0.18102 0.20500 0.20509 0.22017 0.23563 0.23679 0.24028 0.25151 0.25994 0.26377 0.27416 0.28318 0.29176 0.29986 0.31650 0.32846 0.33913 0.34319 0.35844 0.36225 0.37921 0.38711 0.39185 0.39190 0.40995 0.42525 0.43425 0.44633 0.48112 0.50629 0.50908 0.52459 0.54027 0.54394 0.58013 0.58585 0.60892 0.63163 0.64341 0.65649 0.67684 0.69591 0.70124 0.72262 0.75064 0.76473 0.78253 0.78795 0.80576 0.81853 0.83574 0.84724 0.85230 0.88052 0.91995 0.92581 0.95107 0.96721 1.01600 1.02386 1.02461 1.05871 1.07224 1.09754 1.10962 1.12471 1.14285 1.15545 1.23382 1.26297 1.29836 1.33313 1.42872 1.62679 1.67123 1.73422 1.76247 1.80442 22.21812 22.48330 22.50638 22.51701 22.55020 22.55814 22.63868 22.67291 22.76063 31.32084 41.47796 41.51426 41.52681 41.53300 41.55601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82541 -18.81519 -18.80959 -18.80958 -18.77022 -14.21985 -10.00383 -10.00373 -9.99178 -9.98776 -9.97717 -9.95767 -9.95248 -9.94436 -9.94345 -1.11842 -1.00311 -0.98916 -0.96331 -0.96035 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13230 0.85940 0.94327 0.89648 0.94900 1.17505 1.31031 0.14553 0.37988 0.47571 1.13230 0.85939 0.94280 0.90070 0.96962 1.15844 1.30781 0.17179 0.35177 0.47520 1.13279 0.85876 0.99557 0.92871 1.13904 1.16002 0.97722 0.37070 0.37727 0.22939 1.13279 0.85876 0.99559 0.92870 1.14434 1.15707 0.97474 0.37383 0.37573 0.22810 1.13258 0.85909 0.98117 0.87137 1.25264 1.16050 0.93750 0.35437 0.29345 0.34916 1.15968 0.83050 0.89147 0.67292 0.98281 0.97753 0.93905 0.25225 0.23613 0.05941 1.17430 0.81385 0.75603 0.36539 0.87098 0.83276 0.88113 -0.08789 -0.05045 0.21998 1.17429 0.81390 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-0.345747 -0.341329 -0.190429 -0.535214 -0.531703 0.266116 0.254381 0.225408 0.251791 0.251368 0.242319 0.228631 0.254775 0.228712 0.00000 -1.46004952e+00 2.66941620e+00 1.20736316e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7111 6.7850 0.0307 7.7336 -64.6481 -94.5791 -90.7290 -1.8070 -1.4213 2.3636 18.6706 -11.2603 -7.4103 -1.8070 -1.4213 2.3636 -47.3534 39.5704 -90.7322 -38.9885 35.8949 -21.2960 -13.2466 -3.8072 -31.5930 -0.7245 -2007.9249 -1400.6652 -246.2897 81.3368 -8.7196 88.0657 16.6852 -0.0923 -1.3394 -624.4948 -471.3452 -277.3279 13.8367 -8.9200 45.2459 0 -778.1445431 9.649E-9 4.532E-5 13.8811381,-8.3717926,-5.5093455,-1.3434388,-1.0567066,1.7572857 C01 [X(C9H9N1O5)] -1.4600495 2.6694162 0.0120736 @ -0.000007899 -0.000031616 0.000035220 -0.000004391 0.000010666 0.000001642 0.000065479 -0.000042414 0.000100375 -0.000004634 -0.000017586 -0.000024233 -0.000040877 0.000063711 0.000000672 -0.000171102 0.000134896 -0.000082170 0.000148595 -0.000113268 0.000020143 -0.000003365 0.000015466 0.000007083 -0.000021901 0.000038798 -0.000034603 0.000019623 -0.000024453 -0.000011212 0.000021457 0.000024103 -0.000000964 -0.000029254 0.000011452 0.000001831 0.000072830 -0.000115048 -0.000014135 0.000012939 0.000057190 0.000003924 -0.000032459 -0.000021629 0.000016485 -0.000006833 -0.000002329 -0.000008942 0.000008822 -0.000007309 -0.000005935 -0.000006349 0.000014334 0.000003870 0.000006768 0.000018731 -0.000008027 0.000006078 0.000007862 -0.000003809 0.000007315 0.000008519 0.000007464 -0.000010062 -0.000013735 -0.000004651 -0.000021142 0.000001630 -0.000001545 -0.000009637 -0.000017971 0.000001516 202.0999999999999 AuxInfo=1/0/N:15,14,12,11,13,8,10,9,7,6,5,3,4,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:24OOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3s4;s6;s7;s1s7;s2s8;s9;s10s11;s5s8;s1;s2;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000267935 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H9NO5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 202.0999999999999 0 1 AuxInfo=1/0/N:15,14,12,11,13,8,10,9,7,6,5,3,4,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:24OOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3s4;s6;s7;s1s7;s2s8;s9;s10s11;s5s8;s1;s2;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29719.inp" -scrdir="/scratch/" chk=000267935-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 000267935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000048 0.026885 0.008803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.340517e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.2261887522 168 396 168 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.0999999999999 AuxInfo=1/0/N:15,14,12,11,13,8,10,9,7,6,5,3,4,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:24OOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3s4;s6;s7;s1s7;s2s8;s9;s10s11;s5s8;s1;s2;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641137 0.000000 3.574369 5.569251 0.000000 3.564637 5.573383 2.285150 0.000000 5.403823 4.028983 3.036944 3.042433 0.000000 3.062654 4.911210 1.286311 1.286495 2.653201 0.000000 2.548964 3.704938 2.378485 2.378321 2.950120 1.497124 0.000000 3.821601 2.398109 3.267298 3.270920 2.426232 2.513705 1.426531 0.000000 1.393738 4.257735 3.231763 3.227520 4.365826 2.518335 1.417293 2.486083 0.000000 4.244537 1.396642 4.541911 4.544423 3.685620 3.819995 2.456313 1.427802 2.862858 0.000000 2.342862 3.739695 4.500685 4.497773 5.133650 3.804696 2.425862 2.824726 1.422994 2.435868 0.000000 3.664059 2.482383 5.040692 5.040441 4.885527 4.320619 2.823560 2.464658 2.473099 1.417858 1.399804 0.000000 5.092180 2.769050 3.497238 3.503402 1.261937 2.929989 2.545987 1.483756 3.851427 2.511495 4.308264 3.814527 0.000000 1.477352 6.685436 3.164917 3.168585 5.531544 2.897840 3.133014 4.554845 2.533347 5.316311 3.753289 4.987710 5.556187 0.000000 6.472582 1.468046 6.896396 6.899868 5.494343 6.239617 4.913940 3.745904 5.160877 2.458000 4.279442 2.880112 4.235927 7.682406 0.000000 2.468551 4.649175 5.296402 5.292129 6.204695 4.664256 3.403079 3.918359 2.149477 3.436140 1.093983 2.175232 5.402026 3.943446 4.949456 0.000000 4.496987 2.769420 6.109281 6.109050 5.846262 5.412941 3.915824 3.463045 3.450290 2.192971 2.154785 1.092590 4.702006 5.899164 2.568926 2.494751 0.000000 5.996942 2.313955 4.559356 4.566465 2.068738 4.034773 3.496908 2.192766 4.678366 2.654729 4.864717 4.069942 1.109531 6.587345 3.690757 5.943013 4.768116 0.000000 2.140318 6.772308 3.197562 2.479620 5.244620 2.667654 3.174689 4.556865 2.886801 5.454401 4.174718 5.294079 5.399789 1.102987 7.852417 4.490211 6.252313 6.455417 0.000000 2.140062 6.761494 2.489426 3.226053 5.253413 2.683258 3.174745 4.552944 2.880020 5.443830 4.160438 5.279290 5.400911 1.103037 7.837802 4.473455 6.234867 6.453391 1.813264 0.000000 2.040771 7.603476 4.175728 4.175529 6.630511 3.992988 4.168823 5.574210 3.358307 6.214099 4.368579 5.704707 6.635502 1.099159 8.501459 4.295203 6.514401 7.650801 1.802596 1.802921 0.000000 6.446528 2.133199 7.031168 7.322476 6.006287 6.514904 5.139037 4.113837 5.209302 2.783468 4.205034 2.869662 4.762423 7.714388 1.106408 4.744388 2.368557 4.321363 8.035785 7.812382 8.468907 0.000000 7.481655 2.046813 7.577631 7.582432 5.820622 6.956479 5.734456 4.444420 6.138333 3.326160 5.343577 3.949667 4.609069 8.633241 1.099095 6.044489 3.662968 3.831545 8.752887 8.738932 9.494639 1.804019 0.000000 6.446684 2.133276 7.320839 7.034759 6.005459 6.515842 5.140050 4.114643 5.210391 2.784381 4.206285 2.870861 4.762313 7.719743 1.106402 4.745712 2.369905 4.321302 7.835610 8.026966 8.473801 1.813510 1.804042 0.000000 C9H9NO5 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 0 202.0999999999999 AuxInfo=1/0/N:15,14,12,11,13,8,10,9,7,6,5,3,4,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:24OOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3s4;s6;s7;s1s7;s2s8;s9;s10s11;s5s8;s1;s2;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9171861 0.4841250 0.3358552 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= 5886 NPrTT= 30723 LenC2= 5392 LenP2D= 18485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.37D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -777.783815627295 -777.807989476203 -0.024173848909 -776.277383352072 1.530606124131 -777.921116293271 -1.643732941199 -778.088263070228 -0.167146776957 -778.128118882852 -0.039855812624 -778.142122202627 -0.014003319775 -778.143317229291 -0.001195026664 -778.144114297025 -0.000797067734 -778.144334000480 -0.000219703455 -778.144393808308 -0.000059807828 -778.144434956655 -0.000041148347 -778.144452072525 -0.000017115870 -778.144453727884 -0.000001655359 -778.144528512974 -0.000074785090 -778.144528571913 -0.000000058939 -778.144528678012 -0.000000106100 -778.144528692462 -0.000000014450 -778.144528760821 -0.000000068359 -778.144528767814 -0.000000006993 -778.144528768308 -0.000000000494 -778.144528768352 -0.000000000044 -778.144528768354 -0.000000000002 -778.144528768 23 7.747499638335e+02 -3.826284309163e+03 1.271163627809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190899. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.29D-15 1.33D-09 XBig12= 4.96D+02 1.37D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.29D-15 1.33D-09 XBig12= 5.67D+02 6.38D+00. 72 vectors produced by pass 2 Test12= 8.29D-15 1.33D-09 XBig12= 9.19D-01 1.29D-01. 72 vectors produced by pass 3 Test12= 8.29D-15 1.33D-09 XBig12= 9.57D-04 4.88D-03. 62 vectors produced by pass 4 Test12= 8.29D-15 1.33D-09 XBig12= 1.77D-07 5.55D-05. 14 vectors produced by pass 5 Test12= 8.29D-15 1.33D-09 XBig12= 1.55D-11 4.38D-07. 3 vectors produced by pass 6 Test12= 8.29D-15 1.33D-09 XBig12= 2.60D-15 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 367 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.291 -1.421 143.310 0.036 0.041 72.997 324.042 -17.628 334.189 0.352 0.384 186.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1115.800S Fri Mar 2 01:05:03 2018 -18.82542 -18.81519 -18.80959 -18.80957 -18.77023 -14.21985 -10.00382 -10.00372 -9.99179 -9.98773 -9.97716 -9.95767 -9.95246 -9.94434 -9.94344 -1.11842 -1.00311 -0.98916 -0.96331 -0.96036 -0.82336 -0.75125 -0.73513 -0.68415 -0.66486 -0.63323 -0.60896 -0.55640 -0.54138 -0.50783 -0.49714 -0.48294 -0.47249 -0.45157 -0.44680 -0.44175 -0.42740 -0.42553 -0.40983 -0.40663 -0.39463 -0.38554 -0.37861 -0.35989 -0.34838 -0.33246 -0.31546 -0.30100 -0.28279 -0.27297 -0.26998 -0.25811 -0.23960 -0.21275 -0.20641 -0.13563 -0.11783 -0.05593 -0.02479 0.00832 0.01635 0.05708 0.06970 0.08131 0.08447 0.09007 0.11501 0.13218 0.14152 0.14566 0.14750 0.15331 0.16780 0.16959 0.17503 0.18100 0.20501 0.20510 0.22019 0.23561 0.23683 0.24030 0.25158 0.25999 0.26377 0.27416 0.28323 0.29177 0.29987 0.31649 0.32847 0.33914 0.34322 0.35841 0.36228 0.37931 0.38714 0.39182 0.39187 0.40997 0.42525 0.43423 0.44637 0.48112 0.50632 0.50906 0.52457 0.54025 0.54391 0.58013 0.58586 0.60894 0.63162 0.64341 0.65647 0.67685 0.69592 0.70123 0.72264 0.75063 0.76471 0.78254 0.78795 0.80580 0.81854 0.83574 0.84724 0.85230 0.88052 0.91996 0.92582 0.95111 0.96723 1.01603 1.02387 1.02464 1.05872 1.07224 1.09756 1.10958 1.12471 1.14285 1.15540 1.23382 1.26299 1.29836 1.33312 1.42872 1.62682 1.67120 1.73420 1.76242 1.80439 22.21813 22.48330 22.50638 22.51701 22.55021 22.55815 22.63869 22.67293 22.76065 31.32083 41.47795 41.51426 41.52680 41.53299 41.55601 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N C C C C C C C C C H H H H H H H H H -0.266949 -0.269841 -0.169481 -0.169675 -0.191762 -0.001760 0.223908 0.128343 0.226005 0.232233 -0.345749 -0.341201 -0.190664 -0.535288 -0.531670 0.266131 0.254363 0.225441 0.251807 0.251380 0.242333 0.228629 0.254760 0.228706 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O N C C C C C C C C C -0.266949 -0.269841 -0.169481 -0.169675 -0.191762 -0.001760 0.223908 0.128343 0.226005 0.232233 -0.079619 -0.086837 0.034776 0.210232 0.180425 0.00000 1.92389974e+00 -2.35686215e+00 1.53017784e-02 1.76291129e+02 -1.42081689e+00 1.43309777e+02 3.61656483e-02 4.14254733e-02 7.29965223e+01 -16.0602 -6.3151 -0.5538 -0.0008 -0.0006 -0.0003 6.8925 39.6070 76.2780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.9981 39.5731 76.2759 103.8135 121.9092 169.0513 174.5845 182.9154 184.4089 204.0975 230.9689 242.6270 269.4976 294.5828 352.8781 373.1909 391.4240 417.5725 494.0563 532.5941 571.1248 615.5444 632.3140 646.0834 694.1003 728.0827 732.5674 817.8812 871.6712 920.0710 945.1058 980.4371 1015.4605 1035.5935 1106.9364 1113.3380 1135.6771 1150.1436 1165.5646 1186.4522 1225.9989 1242.4456 1258.8121 1361.1253 1379.4667 1380.8371 1417.4164 1427.8122 1444.5136 1466.7247 1470.4731 1475.0504 1476.5219 1485.2558 1563.3475 1585.9680 1617.3630 2971.2901 2988.3636 3001.0983 3064.8580 3105.3900 3136.3346 3137.6268 3163.2873 3183.6825 3.0490 10.3263 3.7113 5.4254 4.7869 6.0882 7.1730 7.3789 3.3606 4.6467 1.1184 1.1210 5.3681 4.8950 4.9151 5.7539 5.2437 6.2856 5.9725 3.9928 6.8744 7.7604 5.4810 5.1047 7.6645 6.3025 10.1408 1.4925 8.1376 7.6581 1.3451 1.7652 10.0971 5.1674 1.2456 1.2536 2.4370 1.5124 1.4139 1.4356 4.2775 3.9586 5.7544 2.2509 2.9667 10.6383 3.1419 1.4375 1.2169 1.4034 1.0497 1.0766 1.3138 1.0779 8.2450 7.3508 6.7605 1.0326 1.0873 1.0301 1.1047 1.1063 1.1002 1.1031 1.0878 1.0965 0.0005 0.0095 0.0127 0.0344 0.0419 0.1025 0.1288 0.1455 0.0673 0.1140 0.0352 0.0389 0.2297 0.2503 0.3606 0.4721 0.4734 0.6457 0.8589 0.6673 1.3211 1.7324 1.2912 1.2554 2.1756 1.9684 3.2064 0.5882 3.6429 3.8196 0.7079 0.9997 6.1344 3.2651 0.8992 0.9155 1.8519 1.1787 1.1317 1.1906 3.7881 3.6004 5.3724 2.4570 3.3262 11.9511 3.7191 1.7266 1.4961 1.7788 1.3373 1.3802 1.6875 1.4010 11.8728 10.8936 10.4195 5.3713 5.7211 5.4663 6.1141 6.2858 6.3760 6.3983 6.4130 6.5483 9.4433 0.2290 0.8980 0.0284 8.3661 7.0718 0.0708 13.4177 4.3651 4.5225 0.8482 0.3368 5.3912 5.6985 0.8295 2.0858 2.4960 5.4390 14.5660 1.0057 30.1161 8.3535 0.2881 30.0512 14.2398 0.6247 20.1037 54.3835 0.7802 13.3815 0.3316 2.1109 78.8406 75.4612 0.0783 0.0484 8.9787 8.7267 6.2989 29.3666 35.7584 289.2218 145.4967 4.4757 77.1304 179.8845 112.9031 102.4671 0.8649 193.8797 15.9987 8.2709 23.8853 76.2029 25.8419 122.6594 44.4512 64.7399 43.0967 41.0051 38.5045 17.6915 15.8295 14.5468 3.4160 4.7916 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 -0.07 0.00 -0.05 0.06 0.00 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.32 0.00 0.00 -0.05 0.00 0.00 0.13 0.00 0.00 0.06 0.00 0.00 -0.11 0.24 -0.19 -0.50 -0.25 0.20 -0.49 0.00 0.00 -0.32 0.02 0.04 -0.02 0.00 0.00 -0.10 -0.02 -0.04 -0.02 0.00 0.00 0.13 0.00 0.00 -0.14 -0.32 -0.21 -0.21 0.32 0.21 -0.21 0.00 0.00 0.35 0.00 0.00 -0.12 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 0.15 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 -0.17 0.00 0.00 0.23 0.00 0.00 0.06 0.00 0.00 -0.20 0.05 0.14 0.22 -0.04 -0.13 0.22 0.00 0.00 -0.04 0.06 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