Gaussian 09 GINC-KIMIK2027 CBGUSER 000078548 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0517 0 1 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/E:(1,2)/CRV:4.3,8.1/rA:18OOO1CCCCC3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30641.inp" -scrdir="/scratch/" chk=000078548.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 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 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 5 17 8 18 8 5 6 7 8 9 10 11 12 13 14 15 16 1.4222 0.9719 1.3577 0.9809 1.2255 1.5422 1.5418 1.5359 1.5355 1.0954 1.096 1.0958 1.0963 1.096 1.0963 1.0957 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 5 5 5 6 6 7 1 1 1 4 4 9 4 4 4 11 11 12 4 4 4 14 14 15 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 17 18 6 7 8 7 8 8 4 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 3 4 4 107.7169 111.8895 107.883 112.1797 110.5004 108.518 108.3884 109.2705 111.5481 107.086 108.12 111.227 111.27 107.3825 111.2014 111.0094 111.6606 107.9518 107.7086 107.1162 111.2439 111.6822 111.1014 107.0189 107.7732 107.8188 121.8676 113.5919 124.5375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 18 18 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 4 9 10 3 4 1 9 10 1 9 10 1 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 2 3 2 3 2 3 69.5232 -168.5646 -53.1328 -0.2394 -179.6301 178.762 59.2731 -60.4048 -61.7699 178.7412 59.0632 60.4335 -59.0554 -178.7333 63.7031 -176.0909 -56.6352 -58.0604 62.1457 -178.3987 -176.6234 -56.4173 63.0384 -175.7327 64.7622 -55.6623 -56.6369 -176.142 63.4334 61.367 -58.1381 -178.5626 57.394 -121.9778 -60.6254 120.0028 -178.7105 1.9177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2304 LenP2D= 8632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.96D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00238 0.00257 0.00301 0.00936 0.02255 0.04349 0.04648 0.04944 0.05225 0.05416 0.05434 0.05551 0.05581 0.05630 0.05929 0.12063 0.13842 0.14497 0.15124 0.15339 0.15962 0.16000 0.16000 0.16010 0.16017 0.16243 0.17400 0.22153 0.23658 0.25348 0.27890 0.28653 0.29112 0.29499 0.34052 0.34088 0.34107 0.34144 0.34168 0.34180 0.34198 0.36162 0.42566 0.46783 0.51187 0.52901 0.87810 RFO step: Lambda=-5.37218084D-07. 1 2 3 0.00214141 0.00000623 0.00000000 0.00000614 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.76807 1.87084 2.65277 1.88009 2.36168 2.95034 2.94068 2.92145 2.89774 2.07989 2.10085 2.08987 2.08698 2.08412 2.08426 2.08672 2.09001 1.91074 1.90277 1.88558 1.93552 1.89962 1.93209 1.90707 1.90350 1.98018 1.82516 1.94527 1.91819 1.88545 1.90855 1.91548 1.93469 1.94069 1.88200 1.89841 1.89117 1.93430 1.94951 1.92102 1.85799 1.89008 1.90902 2.11949 1.94656 2.21711 1.15596 -3.03714 -0.97699 0.04295 -3.10643 3.10703 1.07079 -1.01033 -1.05587 -3.09212 1.10995 1.03813 -0.99812 -3.07923 1.08192 -3.12426 -1.01931 -1.04049 1.03652 3.14148 -3.13712 -1.06011 1.04485 -3.05809 1.15642 -0.96775 -0.96536 -3.03403 1.12499 1.13340 -0.93527 -3.05944 1.02235 -2.12756 -1.03300 2.10027 3.13609 -0.01383 -0.00019 0.00001 0.00005 -0.00003 -0.00012 0.00002 -0.00002 -0.00003 0.00009 0.00012 0.00009 0.00004 0.00006 0.00008 0.00007 0.00005 0.00005 0.00007 0.00008 0.00000 0.00005 -0.00006 -0.00006 0.00007 -0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00004 0.00001 0.00005 -0.00003 -0.00001 0.00000 -0.00002 0.00015 -0.00014 -0.00001 -0.00008 -0.00004 -0.00008 0.00000 0.00002 0.00004 0.00002 0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00004 0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00003 0.00006 -0.00013 0.00080 -0.00003 -0.00039 0.00009 0.00013 0.00015 -0.00038 -0.00007 -0.00015 -0.00005 -0.00005 -0.00005 -0.00001 -0.00004 -0.00006 -0.00001 -0.00029 -0.00027 -0.00008 -0.00022 0.00000 0.00032 0.00026 0.00017 -0.00020 0.00022 -0.00039 0.00020 -0.00004 0.00018 0.00007 0.00006 -0.00006 -0.00015 -0.00012 -0.00010 0.00020 0.00023 0.00000 -0.00029 -0.00006 -0.00019 -0.00004 0.00024 -0.00259 -0.00310 -0.00315 -0.00030 0.00002 -0.00009 0.00031 0.00047 -0.00032 0.00008 0.00023 -0.00019 0.00021 0.00036 0.00054 0.00063 0.00056 0.00082 0.00091 0.00084 0.00030 0.00039 0.00032 0.00148 0.00142 0.00120 0.00108 0.00102 0.00081 0.00164 0.00158 0.00136 0.00194 0.00228 0.00221 0.00255 0.00187 0.00220 -0.00042 0.00008 0.00007 -0.00007 -0.00013 0.00016 -0.00021 -0.00024 0.00021 0.00034 0.00022 0.00008 0.00016 0.00019 0.00021 0.00014 0.00011 0.00059 0.00025 0.00010 0.00027 -0.00033 -0.00046 0.00072 -0.00029 0.00028 0.00054 -0.00044 0.00040 -0.00035 -0.00042 -0.00009 0.00011 0.00001 0.00016 0.00016 -0.00034 0.00015 0.00028 -0.00039 0.00006 0.00001 -0.00010 0.00062 -0.00060 -0.00002 -0.00568 -0.00468 -0.00509 0.00028 0.00085 0.00101 -0.00011 0.00038 0.00068 -0.00044 0.00004 0.00028 -0.00084 -0.00036 0.00127 0.00148 0.00113 0.00115 0.00136 0.00101 0.00134 0.00155 0.00120 0.00034 -0.00002 0.00019 0.00034 -0.00002 0.00019 0.00076 0.00041 0.00061 0.00158 0.00219 0.00123 0.00185 0.00153 0.00215 -0.00036 -0.00005 0.00087 -0.00010 -0.00052 0.00024 -0.00008 -0.00009 -0.00017 0.00027 0.00007 0.00003 0.00011 0.00015 0.00020 0.00009 0.00005 0.00058 -0.00004 -0.00017 0.00019 -0.00055 -0.00047 0.00104 -0.00003 0.00045 0.00034 -0.00022 0.00002 -0.00015 -0.00046 0.00009 0.00018 0.00007 0.00010 0.00001 -0.00046 0.00005 0.00048 -0.00016 0.00006 -0.00028 -0.00016 0.00043 -0.00065 0.00022 -0.00827 -0.00778 -0.00824 -0.00001 0.00087 0.00093 0.00021 0.00085 0.00036 -0.00036 0.00028 0.00009 -0.00063 0.00000 0.00181 0.00211 0.00169 0.00197 0.00227 0.00185 0.00164 0.00193 0.00152 0.00182 0.00140 0.00139 0.00142 0.00101 0.00100 0.00240 0.00198 0.00197 0.00352 0.00447 0.00345 0.00439 0.00340 0.00435 2.76771 1.87079 2.65364 1.87999 2.36117 2.95058 2.94061 2.92135 2.89757 2.08016 2.10092 2.08991 2.08710 2.08427 2.08445 2.08681 2.09006 1.91132 1.90273 1.88541 1.93571 1.89908 1.93162 1.90811 1.90346 1.98063 1.82550 1.94505 1.91821 1.88530 1.90809 1.91557 1.93487 1.94077 1.88210 1.89842 1.89071 1.93436 1.94999 1.92086 1.85805 1.88979 1.90887 2.11992 1.94591 2.21733 1.14769 -3.04492 -0.98523 0.04294 -3.10556 3.10796 1.07100 -1.00948 -1.05552 -3.09248 1.11023 1.03821 -0.99875 -3.07923 1.08373 -3.12215 -1.01762 -1.03851 1.03879 -3.13985 -3.13548 -1.05817 1.04637 -3.05628 1.15782 -0.96635 -0.96394 -3.03302 1.12598 1.13580 -0.93329 -3.05746 1.02587 -2.12310 -1.02956 2.10466 3.13949 -0.00948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000051 0.009900 0.002141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.320546e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 5 17 8 18 8 5 6 7 8 9 10 11 12 13 14 15 16 1.4648 0.99 1.4038 0.9949 1.2497 1.5613 1.5561 1.546 1.5334 1.1006 1.1117 1.1059 1.1044 1.1029 1.1029 1.1042 1.106 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 5 8 5 5 5 6 6 7 1 1 1 4 4 9 4 4 4 11 11 12 4 4 4 14 14 15 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 17 18 6 7 8 7 8 8 4 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 3 4 4 109.4776 109.0205 108.0359 110.8972 108.8403 110.7005 109.2668 109.0622 113.4557 104.5737 111.4557 109.9043 108.0282 109.3518 109.7487 110.8497 111.1936 107.8306 108.771 108.3563 110.8275 111.6989 110.0664 106.4552 108.2934 109.3791 121.4376 111.5297 127.031 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 17 17 17 18 18 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 4 9 10 3 4 1 9 10 1 9 10 1 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 2 3 2 3 2 66.2317 -174.0153 -55.9773 2.4609 -177.9853 178.0199 61.3519 -57.8875 -60.4972 -177.1652 63.5955 59.4802 -57.1878 -176.4271 61.9892 -179.0069 -58.402 -59.6154 59.3884 -180.0067 -179.7435 -60.7396 59.8653 -175.2159 66.258 -55.4478 -55.3111 -173.8372 64.457 64.9392 -53.5869 -175.2928 58.5765 -121.9004 -59.1867 120.3364 179.6846 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0517 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/E:(1,2)/CRV:4.3,8.1/rA:18OOO1CCCCC3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.443602 0.000000 3.584021 2.258854 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13228 0.85953 0.94422 0.89367 1.29988 1.12082 1.04622 0.48798 0.38784 0.24627 1.13227 0.85946 0.94887 0.86994 1.11831 1.19480 1.16933 0.32514 0.42081 0.37090 1.13248 0.85921 0.97482 0.83700 1.18072 1.08978 1.12890 0.34889 0.38211 0.27921 1.17434 0.81396 0.73296 0.47645 0.84342 0.86959 0.88382 0.03289 0.00310 -0.00561 1.17437 0.81416 0.74382 0.61903 0.92335 0.80008 0.88537 0.17656 0.10359 0.14736 1.17422 0.81428 0.72380 0.70840 0.93101 0.88400 0.90754 0.22259 0.16585 0.19214 1.17421 0.81429 0.72330 0.70157 0.92486 0.92189 0.87905 0.22547 0.23748 0.13220 1.17461 0.81388 0.80892 0.21269 0.88242 0.76247 0.80496 0.14073 0.16191 0.06882 0.51756 0.23531 0.52145 0.28039 0.51348 0.26779 0.51332 0.26068 0.51222 0.24463 0.51107 0.24505 0.51314 0.25620 0.51414 0.27609 0.49893 0.15778 0.47659 0.14036 0.9886 2.0028 1.0397 2.4637 -44.2608 -50.9704 -49.8215 4.3887 -6.6915 -0.5874 4.0901 -2.6195 -1.4706 4.3887 -6.6915 -0.5874 -13.9133 -2.8311 -0.6264 -15.9056 -7.4631 7.2737 6.3899 -6.3840 -0.3325 8.1685 -435.6497 -398.1565 -312.0404 22.6573 -36.6463 17.0289 -3.7241 -1.1505 1.3399 -137.0480 -129.0340 -110.3861 -5.6697 -6.1263 -8.3967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/E:(1,2)/CRV:4.3,8.1/rA:18OOO1CCCCC3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.465994 0.000000 3.640013 2.315718 0.000000 2.530556 2.429385 2.494298 0.000000 1.464798 2.897099 3.538681 1.561253 0.000000 3.855624 2.908961 3.531467 1.556143 2.522601 0.000000 3.040901 3.765194 2.829254 1.545963 2.559172 2.551931 0.000000 2.982961 1.403785 1.249749 1.533418 2.516965 2.519464 2.507953 0.000000 2.041656 2.535345 3.881828 2.195206 1.100630 2.763642 3.511364 2.731288 0.000000 2.138426 3.888913 4.472332 2.178936 1.111720 2.709663 2.807332 3.471098 1.805055 0.000000 4.147394 3.921353 4.462604 2.192631 2.767573 1.105912 2.789999 3.482132 3.136622 2.486541 0.000000 4.709868 3.284188 3.510147 2.205582 3.500051 1.104384 2.804448 2.779937 3.776871 3.736187 1.786245 0.000000 4.128004 2.595295 3.922298 2.208801 2.757997 1.102870 3.518443 2.777386 2.541016 3.045093 1.795637 1.789732 0.000000 4.073444 4.097971 2.842967 2.195222 3.523042 2.768522 1.102942 2.801053 4.361750 3.786484 3.089896 2.566215 3.792813 0.000000 2.793158 4.044949 2.705576 2.207193 2.877632 3.523208 1.104244 2.723063 3.857193 3.275442 3.831588 3.796191 4.381772 1.768000 0.000000 3.334277 4.598119 3.924715 2.187807 2.765823 2.832351 1.105984 3.473834 3.791294 2.558264 2.618650 3.205683 3.836406 1.790378 1.803617 0.000000 0.990004 4.160040 3.823988 2.771937 2.023071 4.167214 2.738637 3.381575 2.876801 2.389109 4.335659 4.928852 4.658375 3.790984 2.277258 2.900131 0.000000 4.111167 0.994903 2.383569 3.293737 3.784849 3.818075 4.472073 1.967431 3.410880 4.823645 4.867294 4.028768 3.497969 4.697578 4.604398 5.398939 4.787868 0.000000 2.1756238 1.7577620 1.6008024 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2303 LenP2D= 8613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.07D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -421.431126894231 -421.516151791061 -0.085024896830 -421.588473455868 -0.072321664807 -421.029561096718 0.558912359150 -421.623840231783 -0.594279135064 -421.679539159299 -0.055698927517 -421.682398834237 -0.002859674938 -421.682600631474 -0.000201797237 -421.682615235334 -0.000014603860 -421.682583072147 0.000032163186 -421.682583002126 0.000000070022 -421.682583216261 -0.000000214136 -421.682583272567 -0.000000056306 -421.682583284176 -0.000000011609 -421.682583284609 -0.000000000433 -421.682583284623 -0.000000000015 -421.682583284624 -0.000000000001 -421.682583285 17 4.201903051034e+02 -1.813057483452e+03 5.587326048382e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13745573. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.88954745e-01 7.87973630e-01 4.09062127e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002161385 -0.028627715 -0.002259975 0.004740376 -0.002359955 0.031842195 -0.023091046 -0.003812553 -0.034513790 -0.002151416 0.011765929 0.008509027 -0.001992968 0.006376024 0.007749708 -0.004374633 0.001905595 0.006521512 0.000925983 -0.004762558 -0.003266580 0.028253290 0.008495234 0.000406272 -0.004472479 -0.002466147 0.002488669 0.005010770 0.013607722 0.003356782 0.005784172 0.002869666 -0.001383806 -0.003421102 0.004226860 -0.002347197 -0.001233715 -0.002714015 0.004910978 -0.003484923 0.001496961 -0.001251772 -0.001810797 -0.003977435 -0.005095261 0.006119356 0.003530722 0.003012727 0.006269935 -0.000155447 -0.015514148 -0.008909419 -0.005398888 -0.003165342 0.034513790 0.010349948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -421.689365041214 -421.689447849734 -0.000082808520 -421.689439466571 0.000008383163 -421.689449669794 -0.000010203223 -421.689472871176 -0.000023201382 -421.689472753799 0.000000117378 -421.689473125704 -0.000000371906 -421.689473116031 0.000000009673 -421.689473159391 -0.000000043359 -421.689473159589 -0.000000000198 -421.689473159624 -0.000000000036 -421.689473159622 0.000000000003 -421.689473160 12 4.197308457548e+02 -1.802824543891e+03 5.539268399374e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13744865. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O 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 -18.809931 -18.766968 -18.764308 -10.035689 -9.951594 -9.940080 -9.901181 -9.896792 -1.016405 -0.935739 -0.932221 -0.755597 -0.634767 -0.622099 -0.600278 -0.514413 -0.474158 -0.425928 -0.422056 -0.414438 -0.392200 -0.379111 -0.358933 -0.351159 -0.343626 -0.327832 -0.323340 -0.308628 -0.279673 -0.273821 -0.234848 -0.222573 -0.052481 0.030396 0.038249 0.085271 0.105764 0.107179 0.123806 0.129693 0.133041 0.157648 0.165441 0.168979 0.180925 0.193638 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1.920311 2.143293 1.223767 2.679439 2.071369 1.536105 2.182649 3.248773 2.076227 2.066373 2.801511 2.320076 2.483962 2.547502 2.453463 2.632347 3.013586 2.889887 2.975894 2.985838 2.916444 2.995479 3.037315 2.975935 2.668924 2.681226 2.804808 2.630517 2.613610 2.617709 2.729374 2.781576 2.771278 3.021072 4.863416 4.814778 5.185359 57.403707 57.401168 57.399370 57.397809 57.380446 105.854525 105.850749 105.841756 4.197308457548D+02 PT462.300S 2017-06-13T09:28:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C H H H H H H H H H H -0.418722 -0.409837 -0.213112 0.175075 -0.387695 -0.723821 -0.734313 0.168587 0.247133 0.198161 0.218733 0.226004 0.243149 0.243880 0.230664 0.209775 0.343286 0.383054 0.00000 -9.94008 -9.90118 -9.89679 -1.01641 -0.93574 -0.93222 -0.75560 -0.63477 -0.62210 -0.60028 -0.51441 -0.47416 -0.42593 -0.42206 -0.41444 -0.39220 -0.37911 -0.35893 -0.35116 -0.34363 -0.32783 -0.32334 -0.30863 -0.27967 -0.27382 -0.23485 -0.22257 -0.05248 0.03040 0.03825 0.08527 0.10576 0.10718 0.12381 0.12969 0.13304 0.15765 0.16544 0.16898 0.18092 0.19364 0.21364 0.22293 0.23264 0.24340 0.27374 0.27759 0.30866 0.31731 0.33477 0.35142 0.36273 0.37208 0.39200 0.40514 0.44259 0.47366 0.48933 0.50515 0.54164 0.60078 0.63331 0.64846 0.69393 0.71936 0.77076 0.80108 0.83775 0.84813 0.88025 0.90463 0.93554 0.94925 1.00160 1.00860 1.06190 1.07962 1.11093 1.12628 1.16502 1.17179 1.23405 1.24639 1.30246 1.58548 1.65638 1.71289 22.38231 22.53214 22.59187 22.62739 22.66090 41.45548 41.48527 41.53826 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 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0.01390 -0.00203 0.01071 -0.00482 0.01104 0.01521 0.06021 -0.03198 -0.12152 -0.10224 -0.07931 -0.03261 0.14506 -0.20410 0.14913 0.18332 0.12366 -0.18389 -0.04840 -0.53442 0.35142 -0.10898 0.03850 -0.37552 0.54721 0.27071 0.47770 -0.24442 -0.19717 0.02947 -0.18371 -0.29595 -0.13772 0.52346 0.12449 -0.28831 0.05136 -0.41383 0.00011 -0.48652 -0.01046 0.00643 0.00081 0.00257 0.00176 -0.02583 0.00195 0.01595 0.00032 0.00001 0.00003 -0.00059 0.00026 0.00191 0.00035 0.00058 0.00916 0.00064 -0.00336 -0.01609 0.01475 0.01047 -0.06569 -0.08366 0.03352 0.00262 -0.00447 -0.03633 0.04365 -0.02988 -0.04343 0.00255 -0.01764 -0.00353 0.09677 -0.01884 -0.00546 -0.00105 -0.02272 -0.01538 0.01896 0.54105 1.17121 0.35796 0.07244 0.19490 -0.63506 -0.29844 -0.18335 -0.13278 -0.22810 0.02734 0.05541 -0.10132 -0.10953 -0.28549 0.30559 0.53839 -0.09407 0.38090 -0.03889 -0.09069 0.23868 -0.14801 -0.30126 0.07178 -0.07661 -0.19734 -1.03095 0.32436 -0.03769 -0.07315 0.15892 0.10045 -0.00286 -0.00337 -0.03343 0.47420 0.32737 1.43495 -0.76245 0.58409 -0.18237 0.34028 -0.72671 -0.20980 -0.71827 0.41581 0.22626 0.54647 -0.30192 -0.21648 -0.04124 0.37415 0.18159 -0.29405 -0.45270 0.24405 0.08459 0.42802 -0.01252 -0.06118 0.03371 0.01861 -0.07343 -0.00283 -0.00496 -0.00713 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13236 0.85948 0.94792 0.90571 1.30243 1.09746 1.03518 0.49836 0.39670 0.25593 1.13236 0.85938 0.95233 0.89278 1.12064 1.18354 1.14219 0.34736 0.42400 0.37694 1.13254 0.85915 0.97793 0.84952 1.16082 1.09174 1.12283 0.34723 0.38696 0.29437 1.17437 0.81397 0.73147 0.49156 0.83776 0.86265 0.88040 0.04057 0.00694 -0.00706 1.17445 0.81417 0.74257 0.63404 0.90876 0.79386 0.86997 0.17707 0.10076 0.14321 1.17425 0.81431 0.72343 0.71685 0.92689 0.87761 0.90106 0.21453 0.16558 0.18978 1.17424 0.81431 0.72222 0.71012 0.91920 0.91938 0.87249 0.22197 0.23824 0.12903 1.17472 0.81384 0.81013 0.24613 0.86679 0.75284 0.78732 0.13743 0.16423 0.06527 0.51408 0.23798 0.51413 0.29409 0.50932 0.27751 0.50947 0.26513 0.50839 0.24587 0.50875 0.25074 0.50908 0.26171 0.50997 0.28383 0.48959 0.16951 0.47243 0.14662 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C H H H H H H H H H H -0.431529 -0.431525 -0.223105 0.167376 -0.358851 -0.704285 -0.721181 0.181292 0.247942 0.191787 0.213168 0.225398 0.245737 0.240512 0.229209 0.206205 0.340903 0.380948 0.00000 4.15053067e-01 8.24308000e-01 3.39738674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0550 2.0952 0.8635 2.4997 -45.6217 -50.7520 -49.7280 4.4303 -6.6244 -0.3371 3.0789 -2.0514 -1.0274 4.4303 -6.6244 -0.3371 -13.3990 -2.7238 -1.5641 -16.1339 -6.3690 6.5288 6.5496 -6.6430 -0.4066 8.9146 -449.4210 -408.7613 -321.2396 23.8583 -34.2610 17.4636 -5.0399 -0.5073 0.5103 -139.6029 -131.3606 -113.1901 -5.1443 -6.9182 -8.9158 0 -421.6894732 8.162E-9 9.78E-5 2.2890536,-1.5251859,-0.7638677,3.2938091,-4.9250933,-0.2506011 C01 [X(C5H10O3)] 0.4150531 0.824308 0.3397387 @ 0.000138216 0.000192953 0.000173446 0.000027478 0.000004966 0.000031649 0.000126297 0.000022039 0.000063340 0.000078107 0.000124426 0.000071220 -0.000139409 -0.000233828 -0.000259914 0.000131509 -0.000012005 -0.000136013 -0.000083923 -0.000037753 0.000095349 -0.000218107 -0.000138177 -0.000221058 -0.000010264 -0.000017463 0.000117874 0.000079491 0.000041080 0.000071256 0.000024102 0.000026554 -0.000006966 -0.000079141 0.000020244 0.000009195 -0.000049348 -0.000006362 0.000073647 -0.000046236 0.000050254 -0.000030410 0.000027335 -0.000023504 -0.000052178 0.000042749 0.000018901 0.000010901 -0.000086985 -0.000016725 -0.000058589 0.000038129 -0.000015600 0.000047249 108.0517 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/E:(1,2)/CRV:4.3,8.1/rA:18OOO1CCCCC3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000078548 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 108.0517 0 1 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/E:(1,2)/CRV:4.3,8.1/rA:18OOO1CCCCC3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27294.inp" -scrdir="/scratch/" chk=000078548-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 000078548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 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 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 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 (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| 0.000684 0.000162 0.048536 0.013758 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.676780e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 407.4773819224 100 232 100 32 32 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/E:(1,2)/CRV:4.3,8.1/rA:18OOO1CCCCC3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.465994 0.000000 3.640013 2.315718 0.000000 2.530557 2.429385 2.494298 0.000000 1.464798 2.897099 3.538681 1.561253 0.000000 3.855624 2.908961 3.531466 1.556142 2.522601 0.000000 3.040901 3.765194 2.829254 1.545963 2.559172 2.551931 0.000000 2.982961 1.403785 1.249750 1.533418 2.516965 2.519463 2.507953 0.000000 2.041656 2.535345 3.881829 2.195206 1.100630 2.763642 3.511364 2.731288 0.000000 2.138426 3.888913 4.472332 2.178936 1.111721 2.709663 2.807332 3.471098 1.805056 0.000000 4.147394 3.921354 4.462604 2.192631 2.767573 1.105912 2.789999 3.482133 3.136623 2.486541 0.000000 4.709868 3.284188 3.510147 2.205581 3.500051 1.104384 2.804448 2.779937 3.776871 3.736186 1.786245 0.000000 4.128005 2.595295 3.922298 2.208801 2.757998 1.102871 3.518443 2.777386 2.541017 3.045093 1.795638 1.789732 0.000000 4.073443 4.097972 2.842968 2.195223 3.523042 2.768522 1.102941 2.801053 4.361750 3.786484 3.089896 2.566215 3.792813 0.000000 2.793157 4.044949 2.705576 2.207193 2.877632 3.523207 1.104244 2.723063 3.857193 3.275441 3.831588 3.796191 4.381772 1.767999 0.000000 3.334277 4.598119 3.924715 2.187808 2.765823 2.832351 1.105985 3.473834 3.791293 2.558263 2.618649 3.205683 3.836406 1.790378 1.803618 0.000000 0.990004 4.160040 3.823988 2.771938 2.023072 4.167214 2.738637 3.381575 2.876802 2.389110 4.335660 4.928853 4.658376 3.790984 2.277258 2.900132 0.000000 4.111168 0.994903 2.383568 3.293737 3.784848 3.818075 4.472073 1.967431 3.410880 4.823646 4.867295 4.028767 3.497969 4.697578 4.604398 5.398939 4.787869 0.000000 C5H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/E:(1,2)/CRV:4.3,8.1/rA:18OOO1CCCCC3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 2.1756240 1.7577619 1.6008025 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= 2346 NPrTT= 11826 LenC2= 2303 LenP2D= 8613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.07D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -421.445997311319 -421.526039531098 -0.080042219779 -421.583480777585 -0.057441246488 -421.071029397005 0.512451380581 -421.641584590646 -0.570555193642 -421.684605056450 -0.043020465804 -421.688980200519 -0.004375144068 -421.689395612845 -0.000415412326 -421.689408529133 -0.000012916288 -421.689466517011 -0.000057987878 -421.689466552648 -0.000000035637 -421.689466611453 -0.000000058805 -421.689466645010 -0.000000033557 -421.689466660034 -0.000000015024 -421.689466660609 -0.000000000575 -421.689466660608 0.000000000001 -421.689466660613 -0.000000000004 -421.689466661 17 4.197308924305e+02 -1.802824615442e+03 5.539268744286e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13745033. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13742026. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.82D-15 1.75D-09 XBig12= 8.21D+01 4.79D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.82D-15 1.75D-09 XBig12= 2.78D+01 1.43D+00. 54 vectors produced by pass 2 Test12= 3.82D-15 1.75D-09 XBig12= 3.18D-02 3.10D-02. 54 vectors produced by pass 3 Test12= 3.82D-15 1.75D-09 XBig12= 6.51D-06 2.70D-04. 26 vectors produced by pass 4 Test12= 3.82D-15 1.75D-09 XBig12= 4.47D-10 2.93D-06. 3 vectors produced by pass 5 Test12= 3.82D-15 1.75D-09 XBig12= 2.51D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 245 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.036 -3.965 59.522 -0.761 -0.679 66.131 95.331 -7.431 90.568 4.059 -1.713 123.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT363.900S 2017-06-13T09:31:49.000+02:00 -18.80994 -18.76697 -18.76428 -10.03569 -9.95160 -9.94008 -9.90119 -9.89679 -1.01641 -0.93574 -0.93221 -0.75560 -0.63477 -0.62210 -0.60028 -0.51442 -0.47416 -0.42593 -0.42206 -0.41444 -0.39220 -0.37911 -0.35893 -0.35116 -0.34362 -0.32783 -0.32334 -0.30863 -0.27967 -0.27382 -0.23485 -0.22256 -0.05249 0.03040 0.03824 0.08526 0.10576 0.10718 0.12381 0.12970 0.13303 0.15765 0.16544 0.16898 0.18093 0.19365 0.21364 0.22294 0.23265 0.24342 0.27375 0.27760 0.30867 0.31732 0.33480 0.35143 0.36275 0.37212 0.39200 0.40514 0.44259 0.47365 0.48933 0.50521 0.54163 0.60078 0.63329 0.64845 0.69394 0.71936 0.77080 0.80108 0.83775 0.84815 0.88026 0.90463 0.93556 0.94926 1.00161 1.00860 1.06190 1.07961 1.11094 1.12628 1.16503 1.17180 1.23405 1.24639 1.30245 1.58547 1.65637 1.71286 22.38230 22.53214 22.59187 22.62738 22.66090 41.45548 41.48530 41.53826 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C H H H H H H H H H H -0.431547 -0.431505 -0.223122 0.167152 -0.358818 -0.704159 -0.721011 0.181342 0.247953 0.191818 0.213154 0.225384 0.245731 0.240469 0.229167 0.206160 0.340886 0.380947 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O C C C C C -0.090662 -0.050558 -0.223122 0.167152 0.080953 -0.019890 -0.045215 0.181342 0.00000 -4.01671744e-01 8.28500393e-01 -3.45421451e-01 6.30363286e+01 -3.96482832e+00 5.95220944e+01 -7.61039680e-01 -6.78829233e-01 6.61307769e+01 -12.4123 0.0003 0.0007 0.0012 8.1428 12.1613 56.7174 80.3961 174.7675 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 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 56.6504 80.2706 174.7543 202.1106 221.2348 240.6975 264.4776 316.2066 338.9288 356.5005 458.8939 491.0705 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