Gaussian 09 GINC-KIMIK2032 CBGUSER 000143007 EM64L-G09RevD.01 17-Jul-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 88.06360000000001 0 1 AuxInfo=1/0/N:5,6,7,3,2,4,1/CRV:2.3,6.3/rA:19OCCC3CC3CHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27048.inp" -scrdir="/scratch/" chk=000143007.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 000143007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 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 (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 1 1 2 2 2 2 3 3 3 4 5 5 5 6 6 7 7 7 4 7 3 4 8 9 5 10 11 6 12 13 14 15 16 17 18 19 1.3811 1.4137 1.5304 1.5025 1.0966 1.0975 1.5208 1.0967 1.0967 1.3401 1.0947 1.0947 1.0946 1.0849 1.0845 1.0943 1.0953 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 8 2 2 2 5 5 10 1 1 2 3 3 3 12 12 13 4 4 15 1 1 1 17 17 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 4 8 9 8 9 9 5 10 11 10 11 11 2 6 6 12 13 14 13 14 14 15 16 16 17 18 19 18 19 19 110.7338 111.9114 109.7525 109.1413 109.4294 110.2533 106.1897 111.4193 110.3398 110.0199 108.7868 109.0679 107.0948 114.674 121.9981 123.3149 111.0183 110.9927 110.2545 108.3303 108.0562 108.0822 120.828 121.4578 117.7141 108.0943 111.5123 111.4406 107.7614 107.7931 110.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 4 4 4 4 8 8 8 9 9 9 3 3 8 8 9 9 2 2 2 10 10 10 11 11 11 1 1 2 2 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 2 6 17 18 19 5 10 11 5 10 11 5 10 11 1 6 1 6 1 6 12 13 14 12 13 14 12 13 14 15 16 15 16 -91.2701 89.9975 -179.1665 62.556 -60.892 -178.923 60.122 -57.8301 59.3821 -61.5729 -179.5249 -56.6083 -177.5632 64.4847 -60.6921 118.0215 61.1883 -120.0981 177.6304 -3.6561 60.3416 -60.209 -179.9417 -177.7995 61.6499 -58.0828 -61.3056 178.1438 58.411 -0.5991 179.3026 -179.2207 0.681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 114 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2168 LenP2D= 7926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.97D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00332 0.00481 0.00963 0.01813 0.02420 0.03030 0.03392 0.03632 0.04334 0.04943 0.05413 0.05564 0.05585 0.08093 0.09519 0.09960 0.10751 0.11917 0.12995 0.14421 0.15442 0.15979 0.16015 0.16027 0.16042 0.16160 0.16609 0.20747 0.21943 0.22273 0.24021 0.29013 0.30102 0.31103 0.32514 0.33998 0.34049 0.34093 0.34155 0.34214 0.34267 0.34294 0.34389 0.34724 0.34922 0.35487 0.35680 0.44044 0.48878 0.58549 RFO step: Lambda=-5.46902388D-08. 1 2 0.00077447 0.00000079 0.00000047 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.68521 2.77399 2.93802 2.86968 2.09714 2.08861 2.91602 2.09243 2.09159 2.56763 2.09080 2.09158 2.08856 2.06670 2.06560 2.08031 2.09268 2.09358 2.05299 1.97716 1.90215 1.90672 1.93205 1.88616 1.85550 1.95857 1.91440 1.89442 1.91993 1.92242 1.85085 2.05811 2.04267 2.17854 1.93910 1.94053 1.94199 1.87778 1.88084 1.88078 2.10799 2.10588 2.06887 1.83331 1.96193 1.94230 1.90464 1.91072 1.90902 -0.69968 2.53170 -3.11521 1.09899 -1.04921 3.11151 0.97194 -1.04297 0.95240 -1.18718 3.08110 -1.06814 3.07547 1.06057 -1.12245 1.92170 1.02019 -2.21884 3.04558 -0.19345 1.03383 -1.05704 3.12954 -3.11291 1.07940 -1.01721 -1.07885 3.11347 1.01686 -0.07069 3.03846 -3.11562 -0.00648 0.00002 0.00006 -0.00006 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00020 0.00019 -0.00005 -0.00007 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00040 0.00000 -0.00005 0.00006 -0.00009 0.00006 0.00003 -0.00004 -0.00004 0.00001 0.00003 0.00000 0.00003 -0.00017 0.00000 0.00016 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00003 -0.00007 -0.00008 0.00006 0.00006 0.00007 -0.00155 -0.00150 0.00057 0.00055 0.00058 -0.00030 -0.00029 -0.00032 -0.00015 -0.00014 -0.00017 -0.00018 -0.00017 -0.00020 0.00074 0.00068 0.00061 0.00055 0.00063 0.00057 0.00011 0.00011 0.00012 0.00006 0.00006 0.00008 0.00012 0.00012 0.00013 -0.00014 -0.00015 -0.00007 -0.00008 -0.00008 0.00002 -0.00017 0.00006 0.00000 0.00000 0.00009 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00014 -0.00013 0.00018 -0.00003 0.00011 0.00001 -0.00005 -0.00001 0.00007 -0.00004 -0.00001 0.00004 0.00003 0.00008 -0.00010 -0.00002 0.00000 -0.00009 0.00004 0.00005 0.00003 0.00004 0.00007 -0.00010 -0.00003 -0.00013 0.00003 -0.00003 -0.00001 0.00017 0.00002 -0.00017 0.00124 0.00136 0.00122 0.00081 0.00090 0.00081 0.00103 0.00112 0.00104 0.00098 0.00108 0.00099 -0.00053 -0.00032 -0.00082 -0.00060 -0.00076 -0.00054 -0.00001 -0.00005 -0.00003 -0.00009 -0.00013 -0.00010 -0.00007 -0.00011 -0.00008 0.00035 0.00049 0.00014 0.00027 0.00012 0.00021 -0.00023 -0.00001 0.00002 0.00002 0.00008 0.00005 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00039 -0.00013 -0.00018 0.00024 -0.00011 0.00016 0.00004 -0.00008 -0.00005 0.00009 -0.00001 -0.00001 0.00008 -0.00014 0.00008 0.00006 0.00000 -0.00002 -0.00010 0.00004 0.00005 0.00003 -0.00002 0.00011 -0.00009 -0.00006 -0.00020 -0.00006 0.00003 0.00004 0.00024 -0.00152 -0.00167 0.00181 0.00192 0.00180 0.00051 0.00061 0.00050 0.00088 0.00098 0.00087 0.00080 0.00090 0.00079 0.00021 0.00036 -0.00021 -0.00005 -0.00013 0.00003 0.00010 0.00006 0.00010 -0.00002 -0.00006 -0.00003 0.00005 0.00001 0.00005 0.00021 0.00034 0.00006 0.00020 2.68533 2.77420 2.93779 2.86966 2.09716 2.08863 2.91610 2.09248 2.09160 2.56759 2.09081 2.09159 2.08855 2.06672 2.06563 2.08033 2.09267 2.09355 2.05259 1.97703 1.90197 1.90696 1.93194 1.88633 1.85553 1.95849 1.91436 1.89451 1.91992 1.92240 1.85093 2.05797 2.04275 2.17860 1.93910 1.94051 1.94189 1.87782 1.88088 1.88081 2.10798 2.10599 2.06878 1.83325 1.96173 1.94224 1.90468 1.91077 1.90926 -0.70121 2.53003 -3.11340 1.10091 -1.04741 3.11202 0.97255 -1.04247 0.95328 -1.18619 3.08197 -1.06734 3.07638 1.06136 -1.12224 1.92207 1.01999 -2.21889 3.04545 -0.19342 1.03393 -1.05698 3.12963 -3.11294 1.07934 -1.01723 -1.07879 3.11349 1.01691 -0.07048 3.03880 -3.11556 -0.00628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000015 0.002781 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.198563e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 2 3 3 3 4 5 5 5 6 6 7 7 7 4 7 3 4 8 9 5 10 11 6 12 13 14 15 16 17 18 19 1.421 1.4679 1.5547 1.5186 1.1098 1.1052 1.5431 1.1073 1.1068 1.3587 1.1064 1.1068 1.1052 1.0937 1.0931 1.1009 1.1074 1.1079 -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 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 4 3 3 3 4 4 8 2 2 2 5 5 10 1 1 2 3 3 3 12 12 13 4 4 15 1 1 1 17 17 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 4 8 9 8 9 9 5 10 11 10 11 11 2 6 6 12 13 14 13 14 14 15 16 16 17 18 19 18 19 19 117.6275 113.2827 108.985 109.2468 110.6985 108.0691 106.3121 112.2177 109.6872 108.5425 110.0036 110.1463 106.0459 117.921 117.0363 124.8211 111.102 111.1844 111.2679 107.5888 107.7639 107.7609 120.7791 120.658 118.5375 105.0408 112.4103 111.2855 109.128 109.4762 109.3787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 4 4 4 4 4 4 8 8 8 9 9 9 3 3 8 8 9 9 2 2 2 10 10 10 11 11 11 1 1 2 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 2 6 17 18 19 5 10 11 5 10 11 5 10 11 1 6 1 6 1 6 12 13 14 12 13 14 12 13 14 15 16 15 -40.0888 145.0555 -178.4882 62.9678 -60.1153 178.2763 55.6879 -59.7577 54.5682 -68.0201 176.5342 -61.2 176.2117 60.7661 -64.3117 110.1054 58.4527 -127.1302 174.499 -11.084 59.2341 -60.5638 179.3093 -178.3568 61.8453 -58.2816 -61.8133 178.3888 58.2619 -4.0502 174.0907 -178.512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.06360000000001 AuxInfo=1/0/N:5,6,7,3,2,4,1/CRV:2.3,6.3/rA:19OCCC3CC3CHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.428500 0.000000 2.978231 1.530393 0.000000 1.381146 1.502490 2.513110 0.000000 4.390842 2.520905 1.520831 3.859765 0.000000 2.380130 2.503035 3.557832 1.340115 4.838631 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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 H 1S 2S 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 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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|19 H 1S|2S 1.13221 0.85952 0.93596 0.89878 1.23938 1.09302 1.14425 0.35475 0.24566 0.36396 1.17424 0.81420 0.72922 0.62776 0.87070 0.93113 0.89435 0.07734 0.22695 0.15369 1.17426 0.81430 0.72741 0.58463 0.85712 0.93169 0.88634 0.03959 0.20785 0.13479 1.17449 0.81395 0.77641 0.27074 0.89115 0.84465 0.78411 -0.01494 -0.09851 0.10360 1.17422 0.81434 0.72686 0.66815 0.88640 0.92180 0.91481 0.14780 0.22496 0.21129 1.17434 0.81422 0.74567 0.59669 0.91115 0.92042 0.82445 0.23233 0.17285 0.32646 1.17429 0.81432 0.74798 0.66654 0.89404 0.91406 0.86058 0.15518 0.17398 0.14570 0.51691 0.28288 0.51608 0.26952 0.51661 0.25738 0.51787 0.26487 0.51596 0.27318 0.51558 0.27601 0.51570 0.26176 0.51373 0.26015 0.51644 0.24362 0.51802 0.24924 0.52024 0.27239 0.51808 0.26120 -0.0746 0.3259 1.5975 1.6321 -42.2326 -42.1575 -46.6574 -1.6909 -1.7021 0.9975 1.4499 1.5250 -2.9749 -1.6909 -1.7021 0.9975 -22.5932 -1.1851 -4.7960 -7.2863 2.5921 -2.9692 0.4903 0.8712 0.9790 -2.8396 -951.7386 -297.0517 -123.5036 -8.3940 -4.9847 -9.6943 -9.8524 1.4292 -0.1147 -198.6081 -183.1733 -73.0601 1.5318 4.0181 -0.6034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:5,6,7,3,2,4,1/CRV:2.3,6.3/rA:19OCCC3CC3CHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.519119 0.000000 3.145291 1.554731 0.000000 1.420953 1.518567 2.567034 0.000000 4.556125 2.571507 1.543092 3.933076 0.000000 2.370755 2.551194 3.583429 1.358733 4.917490 0.000000 1.467930 2.955202 3.524987 2.471526 4.629459 3.623685 0.000000 2.815476 1.109760 2.184343 2.174607 2.765861 3.307277 2.689442 0.000000 3.419239 1.105242 2.184404 2.137465 2.820641 2.646301 3.969664 1.772605 0.000000 2.826743 2.191603 1.107266 2.789962 2.185437 3.958686 3.002822 2.570540 3.098439 0.000000 3.488788 2.176396 1.106819 2.803079 2.186930 3.475643 4.219674 3.089235 2.505610 1.768781 0.000000 5.150188 2.830999 2.198773 4.257287 1.106403 5.023705 5.359156 3.103684 2.630207 3.111019 2.554719 0.000000 4.722410 2.842948 2.200128 4.248363 1.106818 5.372094 4.454834 2.582434 3.205060 2.554452 3.113027 1.785853 0.000000 5.235041 3.536573 2.199972 4.758187 1.105220 5.723796 5.314088 3.792894 3.827737 2.532148 2.533990 1.786559 1.786860 0.000000 2.586085 3.540908 4.479951 2.136136 5.896793 1.093653 3.909040 4.215109 3.734781 4.677349 4.314717 6.073980 6.338753 6.646046 0.000000 3.378973 2.800050 3.817744 2.134383 4.957623 1.093069 4.550105 3.629096 2.444415 4.445206 3.576217 4.823385 5.504443 5.782704 1.879649 0.000000 2.050708 3.988023 4.362709 3.348346 5.486945 4.364204 1.100851 3.774271 5.021040 3.646809 4.971098 6.303302 5.311057 6.041764 4.423916 5.375872 0.000000 2.149561 2.736625 2.957313 2.821180 3.823828 4.141119 1.107398 2.330569 3.807445 2.332334 3.823986 4.663063 3.531799 4.441750 4.632907 4.931027 1.799205 0.000000 2.136105 3.212313 4.135381 2.784152 5.096135 3.792221 1.107876 2.689750 4.061961 3.823757 4.900262 5.691839 4.786550 5.915712 4.080932 4.644653 1.803479 1.807730 0.000000 3.5800942 1.6293904 1.2341390 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2167 LenP2D= 7936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.14D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -310.393878886082 -310.460192417259 -0.066313531178 -310.584241858956 -0.124049441697 -310.586228846505 -0.001986987549 -310.590929845197 -0.004700998692 -310.591243014958 -0.000313169761 -310.591251408199 -0.000008393241 -310.591252475486 -0.000001067287 -310.591270916553 -0.000018441066 -310.591270962863 -0.000000046310 -310.591270962651 0.000000000212 -310.591270968251 -0.000000005600 -310.591270969210 -0.000000000960 -310.591270969222 -0.000000000011 -310.591270969225 -0.000000000003 -310.591270969 15 3.094758003160e+02 -1.346580757163e+03 4.148820948510e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10947899. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93622901e-02 1.28211836e-01 6.28492085e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000821064 0.005237345 -0.027921761 -0.000538367 -0.001546484 -0.001469404 0.003142469 0.003721350 -0.000952542 0.022320722 -0.021113481 0.010149956 0.004755821 0.000713917 -0.001126197 -0.010693645 -0.009096321 -0.002394406 -0.018187289 0.023547456 0.008932581 0.001486800 0.007537975 0.005953075 0.000009615 -0.005250050 0.001716036 -0.004904060 0.003752025 -0.003138606 -0.002223244 -0.004477595 -0.004995547 0.003484229 -0.005781103 0.003623217 0.001103307 0.004771774 0.005940316 0.006363064 0.002150411 -0.003447916 -0.006782339 -0.001610433 -0.003709041 0.002994701 -0.004533644 0.001701430 -0.001251493 0.004690325 -0.003813677 0.003463333 0.002060559 0.009632873 -0.005364688 -0.004774027 0.005319613 0.027921761 0.008160818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -310.601471773002 -310.601516928926 -0.000045155924 -310.601516731659 0.000000197267 -310.601517137460 -0.000000405801 -310.601517208226 -0.000000070766 -310.601517209838 -0.000000001612 -310.601517209882 -0.000000000043 -310.601517209884 -0.000000000003 -310.601517209884 0.000000000000 -310.601517210 9 3.089567878909e+02 -1.338243030025e+03 4.110218720607e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10947992. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 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 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 -18.773535 -9.950055 -9.942177 -9.901536 -9.895627 -9.885333 -9.873740 -0.945936 -0.724921 -0.683094 -0.627267 -0.604287 -0.533279 -0.488304 -0.435645 -0.421402 -0.400341 -0.393001 -0.365619 -0.364330 -0.348259 -0.335853 -0.313724 -0.302988 -0.286746 -0.277376 -0.244613 -0.184614 -0.007331 0.051595 0.077784 0.098029 0.113051 0.130130 0.135834 0.139660 0.143955 0.159894 0.172914 0.175079 0.180705 0.194706 0.199514 0.209209 0.215090 0.241599 0.251138 0.266381 0.272519 0.282251 0.297362 0.316294 0.317111 0.337874 0.353631 0.373707 0.387831 0.405361 0.431284 0.453543 0.461873 0.498170 0.526669 0.558399 0.608225 0.705827 0.778265 0.816652 0.852977 0.885561 0.910453 0.956272 0.970489 1.025158 1.038435 1.049618 1.068280 1.076964 1.098608 1.112597 1.122304 1.157706 1.213948 1.229994 1.290368 1.409863 1.725635 22.386354 22.517129 22.550891 22.635587 22.660830 22.692265 41.552418 29.117278 15.958576 15.958686 15.957106 15.959027 15.957787 15.955575 2.524387 1.465095 1.524453 1.506326 1.528827 1.331796 1.602202 1.164398 1.102591 1.173905 1.104962 1.070241 1.204180 1.210180 1.121716 1.381331 1.167591 1.101529 1.678679 1.974100 1.675873 1.512271 1.831229 1.081177 1.079242 1.044000 1.126436 1.032044 1.450201 1.279299 1.105046 1.236329 1.004773 1.092789 1.145682 1.058465 1.264486 1.545087 1.494752 1.290488 1.173575 1.209217 1.439439 1.459455 1.291353 2.213293 1.375604 1.610625 1.865834 1.529317 2.131344 2.387885 1.896410 1.724074 2.108699 1.589623 2.407262 2.628919 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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 H 1S 2S 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 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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|19 H 1S|2S 1.13235 0.85940 0.94410 0.90776 1.25752 0.99151 1.17490 0.43243 0.18057 0.40788 1.17427 0.81423 0.72556 0.65235 0.86002 0.92716 0.88938 0.08710 0.21729 0.16192 1.17431 0.81431 0.72611 0.60301 0.85248 0.91474 0.88069 0.05453 0.18671 0.14098 1.17458 0.81403 0.77840 0.28450 0.83962 0.84022 0.80315 0.01369 -0.12426 0.12661 1.17426 0.81438 0.72523 0.68210 0.87872 0.91472 0.90722 0.15290 0.22143 0.20953 1.17435 0.81429 0.74239 0.60946 0.90951 0.90976 0.82393 0.23787 0.16012 0.33046 1.17436 0.81433 0.74724 0.68116 0.96480 0.77332 0.89278 0.19462 0.10916 0.17748 0.51241 0.28072 0.51202 0.27013 0.51437 0.28009 0.51299 0.26648 0.51078 0.27652 0.51065 0.28396 0.51085 0.26684 0.50811 0.26242 0.51233 0.25994 0.51348 0.24799 0.51416 0.27273 0.51242 0.26961 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.288414 -0.509275 -0.347876 0.449448 -0.680508 -0.712134 -0.529253 0.206865 0.217850 0.205541 0.220535 0.212700 0.205392 0.222308 0.229472 0.227738 0.238529 0.213109 0.217973 0.00000 4.88184548e-01 4.78425120e-01 5.49642319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2408 1.2160 1.3971 2.2294 -45.9441 -41.0796 -46.3688 -2.7532 -1.6095 0.9808 -1.4799 3.3846 -1.9046 -2.7532 -1.6095 0.9808 -0.0203 8.5573 -6.2650 -4.6382 5.7565 -2.8829 2.0282 5.0482 -2.4435 -3.9021 -859.5605 -387.8938 -121.8200 -39.4071 -20.7411 -44.9390 -18.0384 -19.2968 -13.7280 -194.7343 -162.7905 -91.7618 -0.6380 1.7606 -13.3186 0 -310.6015172 2.363E-9 2.531E-5 -1.1002869,2.5163305,-1.4160436,-2.0469107,-1.1965894,0.72922 C01 [X(C6H12O1)] 0.4881845 0.4784251 0.5496423 @ 0.000004556 -0.000007014 -0.000062937 0.000063304 -0.000025945 -0.000028113 -0.000066709 -0.000036391 0.000005281 -0.000009647 -0.000020316 0.000003501 0.000032655 0.000002098 0.000024038 0.000025901 0.000039054 -0.000000251 0.000003024 0.000056087 0.000095141 -0.000004969 0.000026292 -0.000017412 -0.000005184 0.000003235 0.000023366 -0.000009221 0.000019920 0.000004022 0.000004984 -0.000004575 -0.000000973 -0.000004179 -0.000006271 0.000004513 -0.000003920 0.000003310 -0.000001295 -0.000010937 -0.000005269 -0.000004661 0.000002622 -0.000008287 -0.000005977 -0.000012177 -0.000014976 0.000016680 -0.000007056 -0.000005176 -0.000009632 -0.000001267 -0.000007107 -0.000030682 -0.000001782 -0.000008667 -0.000014610 88.06360000000001 AuxInfo=1/0/N:5,6,7,3,2,4,1/CRV:2.3,6.3/rA:19OCCC3CC3CHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000143007 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:5,6,7,3,2,4,1/CRV:2.3,6.3/rA:19OCCC3CC3CHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9559.inp" -scrdir="/scratch/" chk=000143007-Freq.chk nprocshared=8 mem=21GB #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 000143007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 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 (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| 0.000118 0.000047 0.024402 0.009652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.412620e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 307.6628614616 94 216 94 28 28 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:5,6,7,3,2,4,1/CRV:2.3,6.3/rA:19OCCC3CC3CHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.519118 0.000000 3.145290 1.554731 0.000000 1.420952 1.518567 2.567034 0.000000 4.556124 2.571506 1.543092 3.933075 0.000000 2.370755 2.551195 3.583429 1.358734 4.917490 0.000000 1.467930 2.955202 3.524987 2.471526 4.629459 3.623686 0.000000 2.815475 1.109759 2.184344 2.174606 2.765860 3.307277 2.689443 0.000000 3.419238 1.105243 2.184404 2.137465 2.820641 2.646301 3.969664 1.772605 0.000000 2.826742 2.191602 1.107266 2.789962 2.185437 3.958687 3.002822 2.570540 3.098439 0.000000 3.488788 2.176397 1.106819 2.803079 2.186930 3.475643 4.219674 3.089235 2.505611 1.768781 0.000000 5.150188 2.830999 2.198773 4.257287 1.106403 5.023706 5.359156 3.103685 2.630208 3.111018 2.554718 0.000000 4.722409 2.842948 2.200128 4.248362 1.106817 5.372094 4.454834 2.582434 3.205060 2.554451 3.113027 1.785853 0.000000 5.235040 3.536572 2.199972 4.758187 1.105221 5.723796 5.314088 3.792894 3.827737 2.532147 2.533990 1.786559 1.786860 0.000000 2.586085 3.540908 4.479951 2.136136 5.896793 1.093652 3.909040 4.215108 3.734780 4.677350 4.314717 6.073980 6.338753 6.646046 0.000000 3.378973 2.800050 3.817744 2.134383 4.957623 1.093069 4.550106 3.629096 2.444414 4.445206 3.576217 4.823385 5.504443 5.782703 1.879648 0.000000 2.050708 3.988022 4.362708 3.348346 5.486945 4.364204 1.100850 3.774270 5.021039 3.646809 4.971098 6.303302 5.311057 6.041763 4.423916 5.375872 0.000000 2.149561 2.736624 2.957313 2.821180 3.823828 4.141119 1.107398 2.330569 3.807445 2.332334 3.823986 4.663062 3.531799 4.441749 4.632907 4.931027 1.799205 0.000000 2.136104 3.212313 4.135381 2.784152 5.096134 3.792221 1.107876 2.689750 4.061961 3.823757 4.900262 5.691839 4.786550 5.915712 4.080932 4.644652 1.803478 1.807730 0.000000 C6H12O 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 88.06360000000001 AuxInfo=1/0/N:5,6,7,3,2,4,1/CRV:2.3,6.3/rA:19OCCC3CC3CHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 3.5800936 1.6293907 1.2341391 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= 2211 NPrTT= 10914 LenC2= 2167 LenP2D= 7936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.14D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -310.415235853717 -310.472142706623 -0.056906852906 -310.586180155079 -0.114037448456 -310.593541392755 -0.007361237675 -310.600872128026 -0.007330735271 -310.601348049092 -0.000475921066 -310.601365823798 -0.000017774706 -310.601367368237 -0.000001544439 -310.601479461932 -0.000112093695 -310.601479516450 -0.000000054519 -310.601479527014 -0.000000010563 -310.601479543346 -0.000000016332 -310.601479547982 -0.000000004636 -310.601479548001 -0.000000000019 -310.601479548005 -0.000000000003 -310.601479548005 -0.000000000001 -310.601479548 16 3.089569045782e+02 -1.338243028317e+03 4.110217827292e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10948340. IVT= 46572 IEndB= 46572 NGot= 2818572288 MDV= 2808555372 LenX= 2808555372 LenY= 2808546095 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= 4465 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818572000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10946051. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.08D-15 1.67D-09 XBig12= 1.07D+02 6.84D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.08D-15 1.67D-09 XBig12= 1.99D+01 1.22D+00. 57 vectors produced by pass 2 Test12= 3.08D-15 1.67D-09 XBig12= 5.74D-02 3.19D-02. 57 vectors produced by pass 3 Test12= 3.08D-15 1.67D-09 XBig12= 9.60D-06 4.55D-04. 20 vectors produced by pass 4 Test12= 3.08D-15 1.67D-09 XBig12= 3.81D-10 2.09D-06. 3 vectors produced by pass 5 Test12= 3.08D-15 1.67D-09 XBig12= 6.95D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 251 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.161 6.793 81.968 2.001 0.078 52.421 103.904 16.126 143.668 6.019 -0.428 83.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT254.500S 2017-07-17T15:44:23.000+02:00 -18.77354 -9.95006 -9.94218 -9.90153 -9.89562 -9.88534 -9.87375 -0.94594 -0.72492 -0.68310 -0.62727 -0.60429 -0.53328 -0.48830 -0.43564 -0.42140 -0.40034 -0.39300 -0.36562 -0.36434 -0.34826 -0.33585 -0.31373 -0.30299 -0.28675 -0.27738 -0.24462 -0.18462 -0.00733 0.05159 0.07778 0.09802 0.11305 0.13013 0.13582 0.13966 0.14396 0.15989 0.17291 0.17507 0.18069 0.19470 0.19951 0.20920 0.21508 0.24160 0.25113 0.26638 0.27253 0.28224 0.29737 0.31628 0.31710 0.33787 0.35362 0.37368 0.38783 0.40536 0.43126 0.45358 0.46192 0.49815 0.52666 0.55842 0.60823 0.70585 0.77828 0.81665 0.85297 0.88555 0.91045 0.95627 0.97049 1.02517 1.03843 1.04961 1.06826 1.07696 1.09861 1.11260 1.12229 1.15771 1.21395 1.22998 1.29038 1.40984 1.72564 22.38636 22.51712 22.55090 22.63560 22.66084 22.69226 41.55242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.288460 -0.509272 -0.347740 0.449534 -0.680635 -0.712136 -0.529232 0.206831 0.217853 0.205520 0.220493 0.212726 0.205415 0.222330 0.229473 0.227719 0.238529 0.213085 0.217968 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.288460 -0.084589 0.078273 0.449534 -0.040163 -0.254945 0.140350 0.00000 5.65304122e-01 4.67831109e-01 4.80704679e-01 7.51610883e+01 6.79324701e+00 8.19681830e+01 2.00093744e+00 7.78697718e-02 5.24208138e+01 -22.1341 -8.6636 -0.0005 -0.0004 -0.0002 2.1941 69.9446 81.4915 114.8129 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 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 69.9037 81.3480 114.5837 164.2570 195.8854 231.9031 283.8222 329.8598 406.0176 508.2713 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