Gaussian 09 GINC-KIMIK2131 CBGUSER 000066755 EM64L-G09RevD.01 30-May-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 128.08440000000002 0 1 AuxInfo=1/0/N:10,4,9,8,7,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20OOC3CC3C3C3C3C3CHHHHHHHHHH/rB:;s1;s1;s2s3;s3;s5;s6;s7s8;s4;s4;s4;s6;s7;s8;s10;s10;s10;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5032.inp" -scrdir="/scratch/" chk=000066755.chk nprocshared=8 mem=31GB #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 000066755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 10 3 4 5 20 5 6 10 11 12 7 8 13 9 14 9 15 19 16 17 18 1.3622 1.4265 1.362 0.9731 1.395 1.3949 1.5138 1.0971 1.0954 1.395 1.3948 1.0867 1.3949 1.0866 1.3948 1.086 1.0861 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 1 1 5 1 1 1 10 10 11 2 2 3 3 3 8 5 5 9 6 6 9 7 7 8 4 4 4 16 16 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 4 20 5 6 6 10 11 12 11 12 12 3 7 7 8 13 13 9 14 14 9 15 15 8 19 19 16 17 18 17 18 18 117.0271 108.3104 120.5516 119.4484 119.9999 109.0091 110.9998 108.9491 109.176 109.8629 108.8327 120.5465 119.464 119.9895 120.0111 120.8377 119.1492 120.0007 120.3651 119.6342 119.9879 120.0114 120.0006 120.0109 119.9988 119.9903 110.966 110.6329 110.5882 108.8283 108.835 106.8757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 3 3 3 20 20 1 1 6 6 1 1 5 5 1 1 1 11 11 11 12 12 12 2 2 3 3 3 3 13 13 5 5 14 14 6 6 15 15 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 10 11 12 3 7 2 7 2 7 8 13 8 13 16 17 18 16 17 18 16 17 18 9 14 9 14 9 15 9 15 8 19 8 19 7 19 7 19 119.9848 -60.0074 -150.5987 -30.3088 89.5177 -0.2189 179.8284 0.0565 -179.9911 -179.9515 0.001 179.9948 -0.5264 0.0027 179.4814 -179.3707 -58.4679 59.748 59.2226 -179.8746 -61.6587 -60.0538 60.849 179.0649 179.9497 -0.0339 -0.0033 -179.9868 -0.004 179.8763 -179.4915 0.3888 0.002 -179.9601 179.9856 0.0235 0.0017 179.9637 -179.8787 0.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3115 LenP2D= 11196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.25D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00455 0.01619 0.02108 0.02155 0.02156 0.02157 0.02158 0.02160 0.02177 0.02194 0.02258 0.02516 0.05371 0.05555 0.05723 0.05810 0.11093 0.13884 0.15575 0.15753 0.16000 0.16016 0.16058 0.16084 0.16257 0.17840 0.20648 0.22027 0.22497 0.23652 0.24632 0.25531 0.28005 0.30943 0.33985 0.34190 0.34242 0.34307 0.34600 0.35216 0.35249 0.35287 0.35381 0.35842 0.42408 0.42619 0.45823 0.46257 0.46690 0.48305 0.51981 0.53183 0.53934 RFO step: Lambda=-7.39348598D-08. 1 2 0.00074632 0.00000067 0.00000065 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.66992 2.78655 2.64518 1.87941 2.69351 2.66162 2.88391 2.09596 2.09605 2.65649 2.67946 2.06814 2.67593 2.06749 2.66878 2.06923 2.06923 2.08826 2.08528 2.08526 2.05831 1.88662 1.97032 2.20915 2.10372 1.87172 1.90238 1.90327 1.94506 1.94414 1.89647 2.08984 2.09858 2.09477 2.08035 2.10963 2.09321 2.08650 2.07254 2.12415 2.09940 2.08475 2.09903 2.10165 2.08486 2.09668 1.91868 1.93305 1.93420 1.89115 1.89135 1.89430 3.13156 -0.01030 -3.14009 -1.03214 1.03575 -0.00185 3.13941 -0.00035 3.14158 3.14150 0.00024 -3.14125 -0.00001 0.00005 3.14128 -3.13656 -1.04718 1.05628 1.06592 -3.12789 -1.02443 -1.05528 1.03410 3.13756 -3.14147 -0.00013 -0.00021 3.14113 -0.00036 3.14151 3.14158 0.00027 -0.00010 -3.14157 -3.14143 0.00029 0.00039 -3.14133 -3.14148 -0.00002 0.00009 0.00005 -0.00001 -0.00005 -0.00005 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00002 0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00024 0.00012 0.00010 0.00006 -0.00003 -0.00002 -0.00004 -0.00004 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00005 -0.00016 -0.00004 0.00000 0.00005 -0.00004 0.00001 -0.00006 -0.00001 0.00003 0.00006 -0.00001 0.00001 0.00000 -0.00006 -0.00003 0.00009 -0.00004 -0.00001 0.00005 0.00002 0.00005 -0.00007 0.00003 0.00003 -0.00007 -0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00006 -0.00092 -0.00110 0.00021 0.00018 0.00023 0.00040 0.00031 -0.00019 -0.00010 -0.00002 0.00008 0.00015 0.00015 -0.00005 -0.00005 -0.00064 -0.00064 -0.00057 -0.00061 -0.00061 -0.00055 -0.00071 -0.00071 -0.00065 0.00013 0.00006 0.00004 -0.00003 -0.00008 -0.00005 -0.00009 -0.00005 -0.00017 0.00006 -0.00010 0.00012 0.00019 -0.00004 0.00016 -0.00007 0.00010 0.00004 -0.00001 -0.00009 -0.00008 -0.00004 0.00001 -0.00004 -0.00007 -0.00003 0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00021 0.00012 0.00002 -0.00011 0.00009 -0.00004 -0.00005 -0.00006 -0.00002 0.00005 0.00012 0.00004 -0.00004 0.00000 -0.00010 0.00019 -0.00009 -0.00002 0.00010 -0.00007 0.00005 0.00001 -0.00005 -0.00002 0.00006 -0.00004 0.00012 0.00023 -0.00021 0.00000 -0.00007 -0.00009 0.00070 0.00099 -0.00039 -0.00046 -0.00039 0.00054 0.00069 0.00025 0.00010 -0.00003 -0.00018 -0.00028 -0.00010 0.00004 0.00022 -0.00146 -0.00123 -0.00132 -0.00136 -0.00113 -0.00122 -0.00153 -0.00130 -0.00139 -0.00020 -0.00008 -0.00006 0.00007 0.00033 0.00008 0.00015 -0.00009 0.00043 -0.00003 0.00030 -0.00016 -0.00057 -0.00011 -0.00032 0.00014 0.00034 0.00016 0.00008 -0.00004 -0.00011 -0.00006 -0.00003 -0.00007 -0.00007 -0.00003 0.00002 -0.00005 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00025 -0.00004 -0.00002 -0.00012 0.00014 -0.00008 -0.00005 -0.00012 -0.00003 0.00008 0.00018 0.00003 -0.00002 0.00000 -0.00016 0.00016 0.00000 -0.00006 0.00008 -0.00002 0.00006 0.00006 -0.00012 0.00002 0.00009 -0.00011 0.00009 0.00023 -0.00021 0.00002 -0.00011 -0.00003 -0.00022 -0.00011 -0.00018 -0.00028 -0.00016 0.00094 0.00099 0.00006 0.00000 -0.00005 -0.00010 -0.00013 0.00005 -0.00001 0.00017 -0.00210 -0.00186 -0.00189 -0.00197 -0.00174 -0.00177 -0.00224 -0.00201 -0.00204 -0.00007 -0.00002 -0.00002 0.00004 0.00025 0.00003 0.00007 -0.00014 0.00025 0.00003 0.00019 -0.00003 -0.00037 -0.00014 -0.00016 0.00007 2.67026 2.78671 2.64527 1.87938 2.69341 2.66156 2.88388 2.09588 2.09598 2.65646 2.67948 2.06808 2.67592 2.06747 2.66875 2.06922 2.06921 2.08825 2.08524 2.08523 2.05806 1.88658 1.97030 2.20903 2.10386 1.87165 1.90233 1.90316 1.94503 1.94422 1.89666 2.08987 2.09855 2.09476 2.08019 2.10979 2.09320 2.08643 2.07262 2.12414 2.09946 2.08481 2.09891 2.10167 2.08495 2.09657 1.91877 1.93327 1.93399 1.89118 1.89124 1.89427 3.13134 -0.01041 -3.14026 -1.03243 1.03559 -0.00091 3.14040 -0.00030 3.14158 3.14145 0.00014 -3.14138 0.00004 0.00004 3.14145 -3.13865 -1.04904 1.05439 1.06395 -3.12963 -1.02620 -1.05752 1.03209 3.13552 -3.14154 -0.00014 -0.00023 3.14117 -0.00011 3.14155 -3.14153 0.00013 0.00015 -3.14154 -3.14124 0.00025 0.00002 -3.14147 3.14154 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000019 0.003699 0.000746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.371086e-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 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 10 3 4 5 20 5 6 10 11 12 7 8 13 9 14 9 15 19 16 17 18 1.4129 1.4746 1.3998 0.9945 1.4253 1.4085 1.5261 1.1091 1.1092 1.4058 1.4179 1.0944 1.416 1.0941 1.4123 1.095 1.095 1.1051 1.1035 1.1035 -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|-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 3 5 1 1 5 1 1 1 10 10 11 2 2 3 3 3 8 5 5 9 6 6 9 7 7 8 4 4 4 16 16 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 4 20 5 6 6 10 11 12 11 12 12 3 7 7 8 13 13 9 14 14 9 15 15 8 19 19 16 17 18 17 18 18 117.9327 108.0955 112.8912 126.5747 120.534 107.2418 108.9982 109.0496 111.4435 111.391 108.6599 119.7392 120.2396 120.0212 119.1951 120.8731 119.9319 119.5474 118.7475 121.7051 120.2866 119.4475 120.2658 120.4156 119.4536 120.1307 109.9323 110.7554 110.8214 108.3551 108.3663 108.5355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 3 3 3 20 20 1 1 6 6 1 1 5 5 1 1 1 11 11 11 12 12 12 2 2 3 3 3 3 13 13 5 5 14 14 6 6 15 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 10 11 12 3 7 2 7 2 7 8 13 8 13 16 17 18 16 17 18 16 17 18 9 14 9 14 9 15 9 15 8 19 8 19 7 19 7 179.4254 -0.5903 -179.9137 -59.1374 59.3438 -0.1059 179.8747 -0.0203 179.999 179.9944 0.0137 -179.9804 -0.0008 0.0027 179.9823 -179.7114 -59.9989 60.5204 61.0727 -179.2147 -58.6955 -60.463 59.2495 179.7687 -179.9927 -0.0072 -0.0121 179.9734 -0.0206 179.9954 -180.0005 0.0155 -0.0058 -179.9986 -179.9909 0.0164 0.0224 -179.9849 180.0062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:10,4,9,8,7,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20OOC3CC3C3C3C3C3CHHHHHHHHHH/rB:;s1;s1;s2s3;s3;s5;s6;s7s8;s4;s4;s4;s6;s7;s8;s10;s10;s10;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.779594 0.000000 1.362183 2.394201 0.000000 1.426461 3.825631 2.378291 0.000000 2.394414 1.362008 1.394953 3.461062 0.000000 2.381101 3.663788 1.394904 2.969226 2.416087 0.000000 3.663953 2.381180 2.416001 4.632583 1.394951 2.789659 0.000000 3.655319 4.151996 2.416118 4.277682 2.790029 1.394833 2.416100 0.000000 4.151811 3.655297 2.789672 4.961797 2.416092 2.415761 1.394902 1.394817 0.000000 2.394364 4.346029 3.604283 1.513774 4.426208 4.428846 5.728455 5.730504 6.279905 0.000000 2.088095 3.859763 2.514441 1.097120 3.407160 2.970085 4.403771 4.075112 4.678795 2.141548 0.000000 2.061418 4.727340 2.879255 1.095384 4.167988 3.015265 5.220574 4.355958 5.296634 2.148992 1.783090 0.000000 2.633864 4.553156 2.163497 2.864531 3.406435 1.086695 3.876246 2.145478 3.394773 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2.190149 0.000000 2.114787 4.647874 2.750445 1.109183 4.066447 2.883316 5.118384 4.245209 5.185841 2.189529 1.802134 0.000000 2.818708 4.622955 2.182535 2.659043 3.457559 1.094411 3.938637 2.181005 3.444148 4.176365 2.416069 2.403442 0.000000 4.522229 2.648726 3.436159 5.861091 2.156971 3.938096 1.094070 3.455339 2.197856 6.920256 6.095580 6.105186 5.032507 0.000000 4.684910 5.318972 3.428207 5.032617 3.919253 2.176249 3.447235 1.094987 2.179972 6.554722 4.788577 4.784999 2.502318 4.364874 0.000000 3.385815 5.857485 4.608675 2.167942 5.750320 5.075316 7.025485 6.492448 7.338463 1.105059 2.536878 2.532191 4.588885 7.906887 7.069404 0.000000 2.671557 4.689329 4.017642 2.177204 4.864922 4.862579 6.218153 6.222088 6.793799 1.103483 3.107320 2.536121 4.716925 6.964991 6.989135 1.790763 0.000000 2.676835 4.687763 4.021271 2.178028 4.865614 4.867769 6.218532 6.226072 6.795713 1.103471 2.534399 3.107512 4.724213 6.963966 6.993884 1.790879 1.791506 0.000000 5.316881 4.603461 3.912185 6.247654 3.427399 3.446944 2.174638 2.178529 1.094990 7.635292 6.215885 6.220317 4.348460 2.529556 2.513802 8.415201 7.880707 7.882260 0.000000 2.104876 0.994541 2.433341 3.509453 1.952759 3.836747 3.241134 4.624475 4.390883 3.915140 4.105412 4.115830 4.550157 3.609409 5.700178 5.014455 3.786865 3.784644 5.362071 0.000000 2.4944742 0.8813878 0.6567806 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3106 LenP2D= 11095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.98D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.483740886627 -460.541275007215 -0.057534120587 -460.660415977164 -0.119140969950 -460.671231130761 -0.010815153597 -460.679127336896 -0.007896206135 -460.679696552533 -0.000569215637 -460.679705544163 -0.000008991629 -460.679708433173 -0.000002889011 -460.679652422672 0.000056010501 -460.679652431576 -0.000000008904 -460.679652525666 -0.000000094090 -460.679652543040 -0.000000017373 -460.679652545254 -0.000000002214 -460.679652545376 -0.000000000122 -460.679652545382 -0.000000000007 -460.679652545 15 4.591473623941e+02 -2.107704024714e+03 6.717347313748e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27403659. IVT= 63470 IEndB= 63470 NGot= 4160749568 MDV= 4134328669 LenX= 4134328669 LenY= 4134313828 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.22944945e-01 6.93789254e-01 -4.25201214e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.019498459 -0.034753368 0.021649548 -0.002014664 -0.027282360 -0.003213214 -0.020604237 0.027539356 -0.001833314 0.019602775 0.012102958 -0.013830450 -0.008718288 0.000753503 -0.000232261 -0.004655324 0.009198836 -0.000480865 -0.011018011 -0.006482692 -0.001893240 -0.004831175 0.013381205 -0.000276778 -0.008972284 -0.001081666 -0.002017018 0.002448223 -0.004628384 0.005264314 -0.005958910 0.001654747 -0.005883711 0.000827668 0.009131763 0.000470972 0.005528986 0.003269877 0.001660347 0.000507689 -0.006437876 -0.000420900 -0.002491937 0.005859299 0.000026232 0.004434603 0.003380110 -0.003993731 0.003330791 0.001165938 0.005401782 -0.000359693 -0.005741530 -0.004002729 -0.005969835 -0.000436017 -0.001343612 0.019415168 -0.000593699 0.004948626 0.034753368 0.010229093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -460.695080017209 -460.695092951173 -0.000012933964 -460.695092722076 0.000000229097 -460.695093025317 -0.000000303241 -460.695093030044 -0.000000004727 -460.695093033514 -0.000000003470 -460.695093033574 -0.000000000060 -460.695093033574 0.000000000000 -460.695093033578 -0.000000000003 -460.695093034 9 4.584203069272e+02 -2.086199733802e+03 6.614880211466e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27401668. IVT= 63470 IEndB= 63470 NGot= 4160749568 MDV= 4134328669 LenX= 4134328669 LenY= 4134313828 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= 7260 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 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 -18.801150 -18.780827 -9.966349 -9.962470 -9.960011 -9.908056 -9.902636 -9.900777 -9.900034 -9.899317 -0.981285 -0.952961 -0.770729 -0.712577 -0.673793 -0.656785 -0.590454 -0.546302 -0.537404 -0.496813 -0.468093 -0.438395 -0.429062 -0.406651 -0.389693 -0.367218 -0.364724 -0.356035 -0.335080 -0.333944 -0.327006 -0.294505 -0.292197 -0.289137 -0.276224 -0.210438 -0.180247 -0.028590 -0.019499 0.027600 0.077119 0.086762 0.094724 0.112623 0.113723 0.138751 0.143854 0.154336 0.154390 0.165718 0.167563 0.176993 0.182096 0.190968 0.228323 0.242416 0.254431 0.257230 0.261036 0.269396 0.291163 0.296204 0.308287 0.333243 0.342180 0.362253 0.364636 0.369535 0.383586 0.399509 0.402693 0.415140 0.419408 0.429327 0.439987 0.460275 0.481994 0.501356 0.536017 0.548931 0.612401 0.622996 0.639887 0.652579 0.694040 0.711218 0.731567 0.813192 0.827762 0.863344 0.876048 0.908459 0.928701 0.962705 0.986635 1.001971 1.005967 1.058789 1.059208 1.070612 1.079890 1.125900 1.133878 1.183686 1.235784 1.267424 1.286236 1.456434 1.732390 1.791155 22.259099 22.490518 22.530734 22.582185 22.616874 22.640504 22.666491 22.773100 41.530625 41.554662 29.116648 29.116989 15.959819 15.955996 15.955757 15.955223 15.956373 15.956208 15.956380 15.955233 2.456999 2.657344 1.581138 1.546041 1.689847 1.756174 1.508609 1.697727 1.508962 1.510377 1.617857 1.042154 1.427933 1.388045 1.259073 1.223010 1.515378 1.213308 1.532187 1.211757 1.616883 2.088246 1.909850 1.708070 1.417801 1.434457 1.806303 1.512592 1.638663 1.997482 1.328618 1.160970 1.629926 1.887620 1.529359 1.185123 1.218639 1.178369 1.172498 1.885514 1.201880 1.127213 1.795236 1.824979 1.100959 1.314676 1.632996 1.069841 1.411938 1.369627 1.372006 1.221909 1.781540 1.702556 1.363715 1.855947 1.356093 1.845911 2.259796 1.894569 1.510637 1.895639 1.983758 1.544766 2.534704 2.225841 1.955711 1.496632 2.467927 2.082902 3.079689 2.196292 2.110137 1.761150 2.625217 2.935983 2.542639 2.790656 2.807294 3.020803 2.989856 2.871609 3.027157 2.896037 2.785382 2.797259 3.008018 2.687526 2.455487 2.642908 2.570333 2.998453 2.748393 2.776597 2.712277 2.633647 2.693162 2.876687 5.099666 5.400376 57.409245 57.403824 57.407403 57.407187 57.382720 57.394161 57.394956 57.381860 105.845728 105.841354 4.584203069272D+02 PT668.400S 2017-05-30T15:33:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C H H H H H H H H H H -0.299759 -0.411696 0.202418 -0.243132 0.142896 -0.327514 -0.329440 -0.247451 -0.215077 -0.682824 0.210608 0.212485 0.236956 0.253945 0.229934 0.217151 0.234108 0.217872 0.233658 0.364862 0.00000 -9.90806 -9.90264 -9.90078 -9.90003 -9.89932 -0.98128 -0.95296 -0.77073 -0.71258 -0.67379 -0.65678 -0.59045 -0.54630 -0.53740 -0.49681 -0.46809 -0.43839 -0.42906 -0.40665 -0.38969 -0.36722 -0.36472 -0.35604 -0.33508 -0.33394 -0.32701 -0.29451 -0.29220 -0.28914 -0.27622 -0.21044 -0.18025 -0.02859 -0.01950 0.02760 0.07712 0.08676 0.09472 0.11262 0.11372 0.13875 0.14385 0.15434 0.15439 0.16572 0.16756 0.17699 0.18210 0.19097 0.22832 0.24242 0.25443 0.25723 0.26104 0.26940 0.29116 0.29620 0.30829 0.33324 0.34218 0.36225 0.36464 0.36953 0.38359 0.39951 0.40269 0.41514 0.41941 0.42933 0.43999 0.46027 0.48199 0.50136 0.53602 0.54893 0.61240 0.62300 0.63989 0.65258 0.69404 0.71122 0.73157 0.81319 0.82776 0.86334 0.87605 0.90846 0.92870 0.96271 0.98664 1.00197 1.00597 1.05879 1.05921 1.07061 1.07989 1.12590 1.13388 1.18369 1.23578 1.26742 1.28624 1.45643 1.73239 1.79115 22.25910 22.49052 22.53073 22.58218 22.61687 22.64050 22.66649 22.77310 41.53062 41.55466 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 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 -18.80115 -18.78083 -9.96635 -9.96247 -9.96001 -9.90806 -9.90264 -9.90078 -9.90003 -9.89932 -0.98128 -0.95296 -0.77073 -0.71258 -0.67379 -0.65678 -0.59045 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|19 H 1S|2S|20 H 1S|2S 1.13229 0.85943 0.93651 0.91217 0.97650 1.14179 1.31887 0.19687 0.37346 0.48527 1.13230 0.85945 0.94795 0.90016 1.05776 1.09096 1.30739 0.25549 0.35759 0.52714 1.17438 0.81405 0.76899 0.28592 0.74949 0.94895 0.85599 -0.04052 -0.03340 0.22300 1.17443 0.81421 0.74845 0.60554 0.80429 0.80735 0.96497 0.03793 0.09895 0.17486 1.17440 0.81400 0.77099 0.32735 0.93848 0.77897 0.82973 -0.01166 0.04783 0.20234 1.17432 0.81418 0.74785 0.51325 0.92680 0.90657 0.80264 0.04926 0.10651 0.28268 1.17435 0.81415 0.75069 0.52746 0.90186 0.93691 0.78955 0.07693 0.09521 0.25427 1.17439 0.81418 0.75027 0.53357 0.90008 0.93174 0.77904 0.00753 0.10834 0.25191 1.17440 0.81420 0.75351 0.51917 0.93681 0.90089 0.76987 0.13800 -0.03913 0.24945 1.17422 0.81434 0.72507 0.69140 0.86782 0.91563 0.93664 0.13008 0.19815 0.23225 0.51432 0.27311 0.51436 0.27357 0.51602 0.24190 0.51126 0.23932 0.51591 0.26083 0.50714 0.27974 0.50837 0.25999 0.50845 0.26007 0.51586 0.25751 0.47242 0.15096 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C H H H H H H H H H H -0.333167 -0.436196 0.253155 -0.230985 0.127565 -0.324065 -0.321382 -0.251027 -0.217180 -0.685601 0.212578 0.212061 0.242074 0.249423 0.223263 0.213114 0.231639 0.231484 0.226626 0.376621 0.00000 9.94033162e-01 9.44361304e-01 -1.38575679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5266 2.4003 -0.3522 3.5027 -48.3197 -59.4484 -62.8670 0.0558 -0.7516 -0.5944 8.5587 -2.5701 -5.9886 0.0558 -0.7516 -0.5944 -7.1921 23.6396 17.9475 3.2250 4.5348 4.6559 4.5296 0.2006 3.1726 -0.0363 -1486.1331 -576.4683 -90.0584 2.4467 20.1202 -46.8273 24.3516 27.5572 27.9086 -332.5713 -300.3300 -114.4326 2.6645 10.8467 -5.2275 0 -460.695093 3.068E-9 3.773E-5 6.3631497,-1.9107703,-4.4523793,0.041458,-0.5587722,-0.4419159 C01 [X(C8H10O2)] 0.9940332 0.9443613 -0.1385757 @ 0.000066002 -0.000068789 -0.000003503 0.000050511 0.000023063 -0.000018164 -0.000175514 -0.000003565 0.000013952 0.000031008 0.000111519 -0.000027673 0.000018051 0.000035587 -0.000004823 0.000100931 -0.000001844 0.000001573 0.000042398 -0.000034113 -0.000000423 -0.000020508 -0.000031255 -0.000018340 -0.000008572 0.000011330 0.000017227 -0.000018626 0.000027222 0.000021272 0.000012788 -0.000020978 0.000017846 -0.000014730 -0.000042187 -0.000006316 -0.000036300 -0.000001656 0.000000192 -0.000005908 0.000012851 -0.000000664 -0.000009683 -0.000010744 -0.000002570 0.000001011 -0.000012832 -0.000014406 0.000016603 0.000009462 -0.000011095 -0.000010162 0.000003714 0.000014622 0.000010472 0.000004769 -0.000002247 -0.000049774 -0.000011553 0.000023540 128.08440000000002 AuxInfo=1/0/N:10,4,9,8,7,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20OOC3CC3C3C3C3C3CHHHHHHHHHH/rB:;s1;s1;s2s3;s3;s5;s6;s7s8;s4;s4;s4;s6;s7;s8;s10;s10;s10;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000066755 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,4,9,8,7,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20OOC3CC3C3C3C3C3CHHHHHHHHHH/rB:;s1;s1;s2s3;s3;s5;s6;s7s8;s4;s4;s4;s6;s7;s8;s10;s10;s10;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15110.inp" -scrdir="/scratch/" chk=000066755-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000230 0.000054 0.015541 0.005226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.385297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 505.5962957939 120 280 120 37 37 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,4,9,8,7,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20OOC3CC3C3C3C3C3CHHHHHHHHHH/rB:;s1;s1;s2s3;s3;s5;s6;s7s8;s4;s4;s4;s6;s7;s8;s10;s10;s10;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.670677 0.000000 1.412862 2.443436 0.000000 1.474578 4.143741 2.474350 0.000000 2.365264 1.399771 1.425346 3.729321 0.000000 2.520217 3.733191 1.408467 2.947900 2.460745 0.000000 3.676565 2.432584 2.452085 4.920580 1.405752 2.844248 0.000000 3.779377 4.223989 2.437733 4.363419 2.824267 1.417911 2.454494 0.000000 4.222681 3.721549 2.817195 5.170643 2.438159 2.454530 1.416042 1.412257 0.000000 2.416068 4.776233 3.744715 1.526098 4.767355 4.443894 6.092347 5.849083 6.543696 0.000000 2.114094 4.637509 2.748143 1.109133 4.058818 2.887109 5.110802 4.246062 5.181693 2.190149 0.000000 2.114787 4.647874 2.750445 1.109183 4.066447 2.883315 5.118384 4.245209 5.185841 2.189529 1.802134 0.000000 2.818709 4.622955 2.182535 2.659044 3.457559 1.094411 3.938637 2.181005 3.444148 4.176365 2.416069 2.403442 0.000000 4.522229 2.648726 3.436159 5.861091 2.156971 3.938096 1.094070 3.455339 2.197856 6.920255 6.095580 6.105185 5.032507 0.000000 4.684911 5.318973 3.428207 5.032618 3.919254 2.176249 3.447236 1.094987 2.179973 6.554722 4.788577 4.784999 2.502318 4.364874 0.000000 3.385815 5.857486 4.608675 2.167942 5.750320 5.075317 7.025485 6.492449 7.338463 1.105060 2.536878 2.532191 4.588886 7.906887 7.069404 0.000000 2.671557 4.689329 4.017642 2.177204 4.864922 4.862580 6.218153 6.222089 6.793799 1.103483 3.107320 2.536122 4.716926 6.964991 6.989136 1.790763 0.000000 2.676836 4.687763 4.021271 2.178028 4.865614 4.867769 6.218532 6.226073 6.795712 1.103472 2.534399 3.107513 4.724214 6.963966 6.993885 1.790880 1.791506 0.000000 5.316882 4.603461 3.912185 6.247655 3.427399 3.446945 2.174638 2.178529 1.094991 7.635292 6.215886 6.220317 4.348460 2.529556 2.513802 8.415201 7.880707 7.882260 0.000000 2.104876 0.994541 2.433340 3.509453 1.952759 3.836747 3.241134 4.624475 4.390882 3.915139 4.105412 4.115830 4.550157 3.609409 5.700178 5.014455 3.786864 3.784645 5.362071 0.000000 C8H10O2 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 0 128.08440000000002 AuxInfo=1/0/N:10,4,9,8,7,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20OOC3CC3C3C3C3C3CHHHHHHHHHH/rB:;s1;s1;s2s3;s3;s5;s6;s7s8;s4;s4;s4;s6;s7;s8;s10;s10;s10;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 2.4944736 0.8813879 0.6567806 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= 3240 NPrTT= 16530 LenC2= 3106 LenP2D= 11095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.98D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.510897398666 -460.554039503797 -0.043142105132 -460.668286770019 -0.114247266222 -460.684200869100 -0.015914099081 -460.694121502580 -0.009920633480 -460.695060290137 -0.000938787557 -460.695081507711 -0.000021217573 -460.695086935141 -0.000005427430 -460.695087758998 -0.000000823857 -460.695080187290 0.000007571708 -460.695080255060 -0.000000067770 -460.695080266577 -0.000000011516 -460.695080285546 -0.000000018969 -460.695080287607 -0.000000002061 -460.695080287656 -0.000000000049 -460.695080287656 0.000000000001 -460.695080287660 -0.000000000005 -460.695080288 17 4.584203252395e+02 -2.086199676963e+03 6.614879756416e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27401628. IVT= 63430 IEndB= 63430 NGot= 402653184 MDV= 376232325 LenX= 376232325 LenY= 376217484 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27397108. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.87D-15 1.59D-09 XBig12= 2.21D+02 9.10D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.87D-15 1.59D-09 XBig12= 5.99D+01 2.13D+00. 60 vectors produced by pass 2 Test12= 4.87D-15 1.59D-09 XBig12= 3.08D-01 7.92D-02. 60 vectors produced by pass 3 Test12= 4.87D-15 1.59D-09 XBig12= 8.93D-05 1.82D-03. 37 vectors produced by pass 4 Test12= 4.87D-15 1.59D-09 XBig12= 2.02D-08 1.59D-05. 4 vectors produced by pass 5 Test12= 4.87D-15 1.59D-09 XBig12= 1.37D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 4.87D-15 1.59D-09 XBig12= 2.99D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 283 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.363 3.884 100.398 -0.063 0.027 47.918 218.509 13.068 210.472 -0.222 0.049 71.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT471.300S 2017-05-30T15:36:31.000+02:00 -18.80115 -18.78083 -9.96635 -9.96247 -9.96001 -9.90806 -9.90264 -9.90078 -9.90003 -9.89932 -0.98128 -0.95296 -0.77072 -0.71258 -0.67379 -0.65679 -0.59046 -0.54630 -0.53740 -0.49681 -0.46809 -0.43840 -0.42906 -0.40665 -0.38970 -0.36722 -0.36473 -0.35604 -0.33508 -0.33395 -0.32701 -0.29451 -0.29220 -0.28914 -0.27623 -0.21044 -0.18025 -0.02859 -0.01950 0.02759 0.07712 0.08676 0.09472 0.11262 0.11372 0.13874 0.14386 0.15434 0.15439 0.16572 0.16757 0.17700 0.18209 0.19097 0.22832 0.24240 0.25442 0.25722 0.26104 0.26940 0.29119 0.29616 0.30829 0.33323 0.34219 0.36225 0.36464 0.36953 0.38358 0.39949 0.40271 0.41514 0.41940 0.42932 0.43999 0.46026 0.48199 0.50138 0.53602 0.54893 0.61239 0.62302 0.63989 0.65256 0.69404 0.71122 0.73157 0.81318 0.82773 0.86334 0.87603 0.90845 0.92870 0.96270 0.98663 1.00196 1.00596 1.05882 1.05921 1.07061 1.07990 1.12585 1.13384 1.18367 1.23577 1.26742 1.28623 1.45642 1.73239 1.79115 22.25910 22.49052 22.53074 22.58218 22.61688 22.64050 22.66649 22.77310 41.53063 41.55466 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 O O C C C C C C C C H H H H H H H H H H -0.333180 -0.436193 0.253206 -0.230983 0.127595 -0.324157 -0.321380 -0.251033 -0.217195 -0.685620 0.212599 0.212068 0.242111 0.249413 0.223266 0.213111 0.231642 0.231486 0.226636 0.376606 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.333180 -0.059586 0.253206 0.193683 0.127595 -0.082046 -0.071967 -0.027767 0.009441 -0.009381 0.00000 1.03674152e+00 -9.07984905e-01 5.88058839e-03 1.27362590e+02 3.88446823e+00 1.00398310e+02 -6.25090847e-02 2.67296841e-02 4.79176457e+01 -15.7212 -8.6459 -0.0010 -0.0009 -0.0004 1.4195 58.5625 99.7641 131.4182 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 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 58.5221 99.7559 131.4050 188.1433 246.9093 285.9991 294.7679 321.8147 442.1910 489.9696 499.3710 525.9740 554.5852 588.8828 709.3090 742.1621 746.3243 806.8854 820.1099 836.8159 907.7228 909.3673 958.7973 1027.1306 1040.0777 1096.9205 1116.7226 1138.1895 1165.4108 1181.3582 1188.4016 1254.2171 1258.5650 1309.0285 1370.6426 1399.4423 1409.9112 1454.5689 1463.2517 1476.6576 1485.3306 1495.8863 1601.8677 1620.1541 2959.7669 2996.3606 3017.6441 3094.2916 3104.2628 3134.9128 3148.7504 3162.8588 3175.9671 3508.9253 3.9121 1.7587 3.6608 5.0386 1.1570 4.8880 4.8976 3.2357 3.0014 4.9091 1.1167 5.8171 3.8548 6.6145 4.2750 1.2287 4.5323 5.4138 1.1537 1.2979 1.3688 3.1895 1.2895 2.1058 2.8056 2.1379 2.1107 1.4363 1.1304 1.6037 2.1104 2.5253 1.1424 1.4866 1.3201 1.2801 4.5118 2.4157 1.0402 1.2443 1.4166 1.4832 7.1643 6.2878 1.0556 1.0362 1.1078 1.0989 1.1016 1.0850 1.0901 1.0951 1.0994 1.0644 0.0079 0.0103 0.0372 0.1051 0.0416 0.2356 0.2507 0.1974 0.3458 0.6944 0.1641 0.9482 0.6985 1.3515 1.2672 0.3988 1.4874 2.0767 0.4572 0.5355 0.6645 1.5540 0.6984 1.3089 1.7881 1.5156 1.5508 1.0963 0.9046 1.3187 1.7561 2.3405 1.0661 1.5009 1.4612 1.4771 5.2843 3.0114 1.3122 1.5986 1.8414 1.9554 10.8312 9.7244 5.4482 5.4810 5.9434 6.1989 6.2544 6.2828 6.3681 6.4543 6.5338 7.7217 1.2862 2.7423 0.2620 0.3563 1.0800 0.5715 4.8979 3.4772 12.0244 11.6394 134.7328 1.4900 3.1180 3.3371 0.2510 114.9994 21.8743 8.7075 1.0382 1.8261 3.8408 32.4945 0.1200 24.1208 60.6339 54.3171 9.9023 4.5719 19.4000 86.6494 173.4423 138.6964 0.1370 29.9351 9.6398 39.6454 20.0626 18.5574 12.4926 61.7248 72.7991 27.2057 24.7739 8.4766 37.1452 20.8421 33.5604 27.1712 35.8332 0.5350 19.8824 21.6777 9.5314 68.7968 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.27 0.00 0.00 0.03 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 -0.17 0.00 0.00 -0.27 0.20 -0.03 0.01 -0.20 0.03 0.01 0.00 0.00 0.26 0.00 0.00 -0.26 0.00 0.00 -0.03 0.00 0.00 -0.45 -0.19 0.01 -0.28 0.19 -0.02 -0.28 0.00 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