Gaussian 09 GINC-KIMIK2075 CBGUSER 000016276 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.06119999999999 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:19OOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s2s4s8;s3s5s9;s6;s6;s7;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12892.inp" -scrdir="/scratch/" chk=000016276.chk nprocshared=4 mem=3GB #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 000016276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 R19 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 8 9 10 18 11 19 10 11 7 8 12 13 9 14 15 10 16 11 17 1.4282 1.4284 1.3554 0.981 1.3555 0.981 1.2221 1.222 1.5125 1.515 1.097 1.0938 1.515 1.0969 1.0937 1.4959 1.0946 1.496 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 8 10 11 7 7 7 8 8 12 6 6 6 9 9 14 1 1 1 6 6 10 1 1 1 7 7 11 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 9 18 19 8 12 13 12 13 13 9 14 15 14 15 15 6 10 16 10 16 16 7 11 17 11 17 17 4 8 8 5 9 9 109.1535 111.9326 111.9318 102.965 109.0461 112.6454 109.3073 115.0578 107.661 102.9621 109.0423 112.6456 109.3048 115.0573 107.6697 107.5591 106.7811 108.888 111.8105 112.9266 108.6541 107.5566 106.7612 108.8917 111.8328 112.9276 108.6482 124.2692 110.6795 125.0512 124.2665 110.6769 125.0565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 9 9 9 8 8 8 18 18 19 19 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 1 1 6 6 16 16 1 1 7 7 17 17 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 9 9 9 10 10 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 10 16 7 11 17 4 8 5 9 9 14 15 9 14 15 9 14 15 1 10 16 1 10 16 1 10 16 1 11 17 1 11 17 1 11 17 2 4 2 4 2 4 3 5 3 5 3 5 -10.1479 110.0144 -132.8389 -10.1341 110.0423 -132.8269 -0.0204 179.8712 -0.0198 179.8656 -30.7474 85.2494 -155.2838 85.2554 -158.7479 -39.2811 -155.2863 -39.2895 80.1773 26.0014 -90.9224 146.1671 -89.8143 153.2619 30.3514 148.9433 32.0195 -90.891 25.9917 -90.9188 146.1608 -89.817 153.2724 30.3521 148.9316 32.021 -90.8993 178.3222 -1.7872 -64.2854 115.6053 61.021 -119.0883 178.3153 -1.8004 -64.2953 115.589 61.0235 -119.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 114 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= 3403 NPrTT= 17646 LenC2= 3230 LenP2D= 11703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.39D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00778 0.00820 0.00946 0.02126 0.02280 0.03058 0.03481 0.03868 0.04082 0.04794 0.04994 0.05111 0.05509 0.06405 0.06569 0.06806 0.06926 0.07754 0.08089 0.08350 0.10076 0.13542 0.15084 0.16000 0.16681 0.19748 0.19940 0.20833 0.24990 0.25008 0.25978 0.27950 0.28387 0.30935 0.31861 0.32821 0.34012 0.34026 0.34294 0.34384 0.34428 0.34553 0.37957 0.39876 0.42287 0.50979 0.51198 0.53879 0.88613 0.94497 RFO step: Lambda=-1.42509490D-08. 1 2 0.00057999 0.00000029 0.00000024 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.79168 2.79170 2.64646 1.88252 2.64645 1.88253 2.35987 2.35988 2.93076 2.93371 2.08324 2.08322 2.93371 2.08324 2.08322 2.89486 2.07920 2.89486 2.07919 1.91178 1.91297 1.91297 1.78529 1.93378 1.96544 1.90003 1.97245 1.90403 1.78530 1.93379 1.96543 1.90003 1.97244 1.90403 1.84768 1.90129 1.88673 1.93439 1.97606 1.91476 1.84768 1.90126 1.88673 1.93441 1.97606 1.91476 2.14194 1.92978 2.21088 2.14193 1.92980 2.21087 -0.20935 1.87166 -2.33181 -0.20924 1.87179 -2.33171 -0.00402 3.10306 -0.00396 3.10301 -0.64787 1.37488 -2.77038 1.37487 -2.88558 -0.74765 -2.77038 -0.74764 1.39029 0.53869 -1.52036 2.60263 -1.50835 2.71578 0.55558 2.65639 0.59733 -1.56286 0.53863 -1.52041 2.60257 -1.50843 2.71571 0.55551 2.65632 0.59728 -1.56293 2.39319 -0.78461 -1.86387 1.24152 0.33105 -2.84675 2.39291 -0.78500 -1.86416 1.24112 0.33078 -2.84712 0.00003 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00001 -0.00003 0.00001 -0.00003 -0.00004 -0.00004 0.00003 -0.00007 0.00002 -0.00001 -0.00007 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00004 -0.00008 0.00003 0.00001 0.00001 0.00000 0.00004 -0.00008 -0.00003 0.00001 -0.00001 0.00004 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00003 -0.00004 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00005 0.00002 0.00002 0.00005 0.00003 0.00003 -0.00009 -0.00007 0.00001 0.00003 0.00005 -0.00004 0.00006 0.00008 -0.00002 -0.00004 -0.00002 -0.00011 -0.00005 -0.00007 -0.00007 -0.00008 -0.00009 -0.00010 0.00000 -0.00002 -0.00003 -0.00005 -0.00007 -0.00008 -0.00008 -0.00009 -0.00010 -0.00001 -0.00002 -0.00003 0.00059 0.00046 0.00058 0.00045 0.00060 0.00047 0.00049 0.00057 0.00048 0.00056 0.00050 0.00059 0.00006 0.00006 0.00010 0.00002 0.00010 0.00002 -0.00004 -0.00004 -0.00007 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00012 0.00004 0.00004 -0.00004 -0.00004 -0.00002 0.00007 0.00007 -0.00004 -0.00004 -0.00004 -0.00002 0.00007 0.00007 -0.00004 0.00003 0.00005 -0.00010 -0.00002 0.00003 0.00000 0.00003 0.00005 -0.00009 -0.00002 0.00003 0.00000 -0.00004 -0.00006 0.00010 -0.00004 -0.00006 0.00010 -0.00005 -0.00003 -0.00006 -0.00006 -0.00004 -0.00006 -0.00007 0.00000 -0.00002 -0.00005 -0.00017 -0.00012 -0.00021 -0.00012 -0.00008 -0.00017 -0.00022 -0.00017 -0.00026 0.00015 0.00009 0.00008 0.00019 0.00012 0.00011 0.00014 0.00007 0.00006 0.00016 0.00009 0.00008 0.00019 0.00013 0.00012 0.00014 0.00007 0.00007 0.00037 0.00044 0.00043 0.00050 0.00046 0.00053 0.00046 0.00043 0.00052 0.00049 0.00054 0.00052 0.00010 0.00009 0.00011 -0.00001 0.00011 -0.00001 -0.00008 -0.00008 -0.00004 -0.00008 0.00002 0.00001 -0.00008 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00008 0.00005 0.00005 -0.00001 -0.00004 -0.00002 0.00008 0.00011 -0.00012 -0.00001 -0.00004 -0.00001 0.00008 0.00011 -0.00012 0.00000 0.00006 -0.00010 0.00002 0.00004 -0.00002 0.00000 0.00006 -0.00010 0.00002 0.00004 -0.00002 -0.00001 -0.00009 0.00011 -0.00001 -0.00010 0.00011 -0.00004 0.00002 -0.00003 -0.00004 0.00001 -0.00003 -0.00004 -0.00010 -0.00009 -0.00003 -0.00014 -0.00007 -0.00026 -0.00007 0.00000 -0.00019 -0.00026 -0.00019 -0.00038 0.00010 0.00002 0.00000 0.00011 0.00003 0.00001 0.00014 0.00005 0.00004 0.00010 0.00002 0.00000 0.00012 0.00003 0.00002 0.00014 0.00005 0.00004 0.00096 0.00090 0.00101 0.00095 0.00106 0.00100 0.00095 0.00101 0.00099 0.00105 0.00104 0.00110 2.79177 2.79180 2.64657 1.88252 2.64656 1.88252 2.35980 2.35980 2.93072 2.93363 2.08326 2.08323 2.93363 2.08326 2.08323 2.89488 2.07919 2.89488 2.07919 1.91169 1.91302 1.91302 1.78528 1.93374 1.96542 1.90011 1.97256 1.90391 1.78529 1.93375 1.96541 1.90011 1.97256 1.90391 1.84768 1.90135 1.88663 1.93441 1.97610 1.91474 1.84768 1.90132 1.88663 1.93443 1.97610 1.91474 2.14193 1.92969 2.21098 2.14192 1.92970 2.21097 -0.20939 1.87168 -2.33185 -0.20928 1.87180 -2.33174 -0.00406 3.10297 -0.00405 3.10298 -0.64800 1.37481 -2.77064 1.37480 -2.88558 -0.74783 -2.77064 -0.74783 1.38991 0.53880 -1.52034 2.60263 -1.50824 2.71581 0.55560 2.65653 0.59739 -1.56282 0.53873 -1.52039 2.60257 -1.50832 2.71575 0.55552 2.65646 0.59734 -1.56289 2.39415 -0.78371 -1.86286 1.24247 0.33211 -2.84575 2.39385 -0.78399 -1.86316 1.24218 0.33182 -2.84602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.002437 0.000580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.597540e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 8 9 10 18 11 19 10 11 7 8 12 13 9 14 15 10 16 11 17 1.4773 1.4773 1.4004 0.9962 1.4004 0.9962 1.2488 1.2488 1.5509 1.5525 1.1024 1.1024 1.5525 1.1024 1.1024 1.5319 1.1003 1.5319 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 8 10 11 7 7 7 8 8 12 6 6 6 9 9 14 1 1 1 6 6 10 1 1 1 7 7 11 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 9 18 19 8 12 13 12 13 13 9 14 15 14 15 15 6 10 16 10 16 16 7 11 17 11 17 17 4 8 8 5 9 9 109.5369 109.6051 109.6053 102.2895 110.7974 112.6113 108.8638 113.0129 109.093 102.2902 110.7979 112.6106 108.8639 113.0128 109.0926 105.8642 108.9357 108.1018 110.8326 113.2198 109.7078 105.8643 108.9343 108.1017 110.8336 113.2201 109.7078 122.724 110.5685 126.6739 122.7238 110.5692 126.6733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 9 9 9 8 8 8 18 18 19 19 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 1 1 6 6 16 16 1 1 7 7 17 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 8 8 8 9 9 9 10 10 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 6 10 16 7 11 17 4 8 5 9 9 14 15 9 14 15 9 14 15 1 10 16 1 10 16 1 10 16 1 11 17 1 11 17 1 11 17 2 4 2 4 2 4 3 5 3 5 3 -11.9949 107.2385 -133.6031 -11.9884 107.2455 -133.597 -0.2301 177.7924 -0.2267 177.7897 -37.1199 78.7747 -158.7311 78.774 -165.3314 -42.8371 -158.7311 -42.8365 79.6578 30.8648 -87.1105 149.1197 -86.4223 155.6025 31.8326 152.1999 34.2247 -89.5451 30.861 -87.1131 149.1161 -86.427 155.5989 31.8281 152.1958 34.2217 -89.5491 137.1197 -44.9546 -106.7919 71.1338 18.9678 -163.1065 137.1035 -44.9772 -106.8082 71.1111 18.9525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13232 0.85937 0.94569 0.89882 1.08976 1.14068 1.21478 0.25741 0.34691 0.33301 1.13228 0.85946 0.95053 0.86457 1.02207 1.23068 1.22928 0.20767 0.45714 0.44979 1.13228 0.85946 0.95053 0.86460 1.02204 1.23067 1.22928 0.20767 0.45717 0.44981 1.13251 0.85917 0.97872 0.83444 1.29530 1.04763 1.04888 0.42946 0.31434 0.25010 1.13251 0.85917 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0.0013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:6,7,8,9,10,11,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:19OOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s2s4s8;s3s5s9;s6;s6;s7;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.552941 0.000000 3.552838 6.977850 0.000000 2.928603 2.326280 5.887330 0.000000 2.928701 5.887479 2.326275 5.594880 0.000000 2.417927 3.399936 4.385341 3.190096 3.275632 0.000000 2.417936 4.385181 3.400106 3.275709 3.189935 1.550891 0.000000 1.477293 2.411508 4.637641 2.488234 3.517538 1.552455 2.416679 0.000000 1.477305 4.637625 2.411514 3.517435 2.488227 2.416689 1.552453 2.413396 0.000000 2.449049 1.400447 5.758840 1.248791 4.985761 2.539363 3.165364 1.531893 3.365530 0.000000 2.449036 5.758894 1.400442 4.985683 1.248793 3.165421 2.539376 3.365579 1.531892 4.637500 0.000000 2.875972 4.111376 4.287689 4.235679 2.712798 1.102405 2.198789 2.175338 2.814220 3.446611 3.004052 0.000000 3.361355 3.264639 5.379540 3.237883 4.314826 1.102392 2.221531 2.227891 3.395215 2.658755 4.223751 1.795998 0.000000 2.876023 4.287502 4.111503 2.712917 4.235545 2.198795 1.102405 2.814221 2.175338 3.003991 3.446611 3.102495 2.481600 0.000000 3.361350 5.379352 3.264919 4.314932 3.237596 2.221524 1.102392 3.395203 2.227888 4.223696 2.658757 2.481586 2.729934 1.795994 0.000000 2.098338 2.441118 5.182436 3.328290 3.645168 2.228804 3.363664 1.100263 3.223539 2.166574 3.828421 2.409658 2.806877 3.883694 4.227142 0.000000 2.098347 5.182382 2.441081 3.644936 3.328320 3.363659 2.228806 3.223501 1.100262 3.828307 2.166573 3.883690 4.227137 2.409644 2.806902 4.094450 0.000000 4.311727 0.996189 7.722998 2.412403 6.797402 4.186016 5.024133 3.285371 5.336599 1.972273 6.571540 4.989149 3.913573 4.729912 6.022312 3.425299 5.746869 0.000000 4.311647 7.723035 0.996190 6.797276 2.412399 5.024282 4.186145 5.336637 3.285376 6.571513 1.972272 4.730094 6.022485 4.989239 3.913781 5.746960 3.425278 8.519641 0.000000 2.7337956 0.6037816 0.5797041 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= 124 124 124 124 124 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 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= 3403 NPrTT= 17646 LenC2= 3209 LenP2D= 11576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.55D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -608.546089371815 -608.431379186005 0.114710185810 -608.725556274575 -0.294177088570 -608.724353613175 0.001202661400 -608.818220510936 -0.093866897761 -608.827054177033 -0.008833666097 -608.827315632971 -0.000261455938 -608.827341869459 -0.000026236488 -608.827343522454 -0.000001652995 -608.827324910632 0.000018611822 -608.827325031454 -0.000000120822 -608.827325065751 -0.000000034297 -608.827325189280 -0.000000123528 -608.827325194044 -0.000000004764 -608.827325194113 -0.000000000070 -608.827325194131 -0.000000000018 -608.827325194123 0.000000000008 -608.827325194 17 6.071806406586e+02 -2.740983824696e+03 8.693501056463e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69132071e-04 -1.68288494e+00 1.70520134e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000024250 0.020710609 -0.000039609 0.017029143 -0.019763718 0.020539946 -0.016995033 -0.019745784 -0.020530592 0.011791992 0.018823764 -0.033510358 -0.011796291 0.018894943 0.033588356 -0.006304158 -0.016828518 0.018667785 0.006319249 -0.016706287 -0.018608720 0.010582994 0.004107314 0.011573709 -0.010581211 0.004129758 -0.011442812 -0.008024625 0.001180781 0.006080378 0.008046539 0.001031850 -0.006201895 -0.001080268 -0.001054607 0.006039736 0.005053784 -0.000066896 0.001114835 0.001090528 -0.001064022 -0.006074558 -0.005117943 -0.000134593 -0.001116859 0.000417100 0.001212543 0.006620794 -0.000414511 0.001242240 -0.006697284 0.010100322 0.002014375 -0.005285907 -0.010093361 0.002016248 0.005283055 0.033588356 0.012161936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -608.846299742936 -608.846321940337 -0.000022197401 -608.846320717689 0.000001222649 -608.846322362155 -0.000001644466 -608.846322371278 -0.000000009123 -608.846322399214 -0.000000027936 -608.846322399458 -0.000000000244 -608.846322399485 -0.000000000028 -608.846322399491 -0.000000000006 -608.846322399 9 6.062273959110e+02 -2.706343176593e+03 8.526410772879e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823153 -18.823152 -18.782301 -18.778684 -18.778683 -10.045571 -10.045565 -9.977277 -9.977268 -9.923912 -9.923836 -1.029061 -1.027846 -0.961777 -0.948463 -0.944472 -0.738195 -0.723462 -0.638928 -0.590265 -0.552903 -0.526832 -0.493318 -0.459175 -0.452387 -0.433570 -0.415292 -0.414464 -0.403291 -0.397170 -0.378795 -0.354479 -0.349846 -0.333904 -0.332465 -0.324380 -0.288737 -0.287559 -0.287383 -0.253468 -0.242259 -0.222419 -0.072172 -0.062219 0.025703 0.027493 0.055946 0.082775 0.099581 0.103597 0.109892 0.110284 0.123056 0.139441 0.164821 0.172019 0.183952 0.185598 0.209847 0.219271 0.229569 0.251537 0.258169 0.266062 0.300966 0.315120 0.318594 0.338846 0.357700 0.362895 0.367751 0.376430 0.388530 0.411900 0.428403 0.445529 0.455860 0.460535 0.481918 0.502855 0.508324 0.563022 0.591747 0.624092 0.637239 0.646346 0.694261 0.726537 0.743990 0.768315 0.778194 0.779415 0.850190 0.855952 0.860923 0.877785 0.892096 0.950606 0.960404 1.004144 1.009168 1.029880 1.047141 1.105747 1.107828 1.129050 1.177102 1.263332 1.276853 1.324037 1.588852 1.601979 1.666532 1.715370 1.773389 22.324234 22.385911 22.519145 22.582243 22.587683 22.636478 41.434266 41.446307 41.516446 41.529535 41.540121 29.116101 29.116120 29.117414 29.117008 29.117029 15.956693 15.957421 15.957766 15.958812 15.957800 15.956060 2.495220 2.517053 2.457973 2.859202 2.816538 1.633684 1.629075 1.764488 1.741475 1.690361 1.914019 1.314448 1.366585 1.524174 1.988533 2.231758 1.806202 1.643324 1.718653 1.719944 2.104762 2.163243 1.533531 1.448163 1.435150 2.306390 2.400495 2.312222 2.501938 2.377196 2.369676 2.334863 2.384833 1.674957 1.606905 1.817507 1.697413 1.561546 1.249770 1.526476 2.222804 1.415221 2.231016 1.562064 1.389213 2.264312 1.330031 1.563657 1.876888 1.806525 1.840689 1.764205 1.265043 1.488277 1.645942 1.721117 2.109739 2.456542 2.071214 1.865817 1.988706 1.967924 2.568581 1.743684 1.916423 2.520425 3.163194 1.629629 2.238002 2.012594 2.573661 2.677591 2.357147 2.442672 2.605289 2.410408 2.596602 3.017273 2.772838 2.696616 2.654496 2.896707 2.977946 2.949639 2.811560 2.867791 2.675218 2.817933 2.938397 2.865961 2.957874 2.885896 2.969786 2.751944 2.772036 2.758406 2.780912 3.008530 2.929138 4.904931 4.623584 5.171151 5.206355 5.243171 57.413175 57.405738 57.401855 57.402684 57.388459 57.372193 105.855039 105.853717 105.843433 105.841640 105.843918 6.062273959110D+02 PT982.100S 2017-04-21T13:54:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C H H H H H H H H -0.218736 -0.403454 -0.403504 -0.190534 -0.190441 -0.507309 -0.507297 -0.124597 -0.124603 0.144538 0.144533 0.248218 0.270112 0.248227 0.270148 0.288616 0.288637 0.383731 0.383714 0.00000 -10.04557 -10.04556 -9.97728 -9.97727 -9.92391 -9.92384 -1.02906 -1.02785 -0.96178 -0.94846 -0.94447 -0.73820 -0.72346 -0.63893 -0.59027 -0.55290 -0.52683 -0.49332 -0.45918 -0.45239 -0.43357 -0.41529 -0.41446 -0.40329 -0.39717 -0.37880 -0.35448 -0.34985 -0.33390 -0.33246 -0.32438 -0.28874 -0.28756 -0.28738 -0.25347 -0.24226 -0.22242 -0.07217 -0.06222 0.02570 0.02749 0.05595 0.08278 0.09958 0.10360 0.10989 0.11028 0.12306 0.13944 0.16482 0.17202 0.18395 0.18560 0.20985 0.21927 0.22957 0.25154 0.25817 0.26606 0.30097 0.31512 0.31859 0.33885 0.35770 0.36289 0.36775 0.37643 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0.47210 0.14801 0.47210 0.14801 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C H H H H H H H H -0.257329 -0.413659 -0.413653 -0.221173 -0.221183 -0.497891 -0.497898 -0.106790 -0.106786 0.190053 0.190070 0.275801 0.246705 0.275791 0.246707 0.275723 0.275722 0.379894 0.379894 0.00000 6.45730834e-05 -9.65884448e-01 4.78879828e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -2.4550 0.0001 2.4550 -47.5129 -62.6684 -71.6147 -0.0005 4.8863 0.0014 13.0857 -2.0697 -11.0160 -0.0005 4.8863 0.0014 -0.0058 18.6871 -0.0006 -0.0012 13.8694 -0.0053 -0.0018 7.4442 -0.0001 -0.9351 -1114.0734 -262.1656 -325.7835 -0.0234 -15.3759 -0.0208 0.0124 16.2502 0.0153 -330.2429 -440.8120 -95.2077 0.0105 -2.6406 -0.0115 0 -608.8463224 4.607E-9 1.852E-5 9.7289288,-1.5387692,-8.1901595,-0.0003396,3.6328302,0.0010264 C01 [X(C6H8O5)] 0.0000646 -0.9658844 0.0000479 @ 0.000000183 0.000047455 0.000000043 0.000012064 0.000000694 0.000019223 -0.000012560 0.000004116 -0.000020054 0.000008734 0.000003925 0.000041238 -0.000008187 0.000009657 -0.000040412 0.000010030 0.000034214 -0.000009686 -0.000011281 0.000032758 0.000010182 0.000009072 -0.000044519 0.000017927 -0.000008257 -0.000038630 -0.000018171 -0.000013235 -0.000005129 -0.000037539 0.000012728 -0.000020111 0.000037793 -0.000008557 -0.000008742 0.000000000 -0.000008517 -0.000011099 0.000008343 0.000008405 -0.000008159 -0.000000027 0.000008437 -0.000010890 -0.000008482 -0.000010251 0.000007838 0.000001383 0.000010763 0.000007965 -0.000001773 0.000003121 -0.000000813 0.000021094 -0.000002692 -0.000000530 -0.000021083 152.06119999999999 AuxInfo=1/0/N:6,7,8,9,10,11,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:19OOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s2s4s8;s3s5s9;s6;s6;s7;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000016276 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H8O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:19OOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s2s4s8;s3s5s9;s6;s6;s7;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13529.inp" -scrdir="/scratch/" chk=000016276-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 000016276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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| 0.000042 0.000018 0.006562 0.001897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.957190e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 638.6283789438 126 296 126 42 42 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 0 152.06119999999999 AuxInfo=1/0/N:6,7,8,9,10,11,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:19OOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s2s4s8;s3s5s9;s6;s6;s7;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.552941 0.000000 3.552837 6.977850 0.000000 2.928603 2.326280 5.887330 0.000000 2.928700 5.887479 2.326275 5.594879 0.000000 2.417926 3.399935 4.385341 3.190096 3.275632 0.000000 2.417936 4.385181 3.400106 3.275709 3.189935 1.550890 0.000000 1.477293 2.411509 4.637641 2.488234 3.517538 1.552454 2.416679 0.000000 1.477305 4.637625 2.411514 3.517435 2.488227 2.416689 1.552453 2.413396 0.000000 2.449050 1.400447 5.758840 1.248791 4.985761 2.539362 3.165364 1.531893 3.365530 0.000000 2.449036 5.758895 1.400442 4.985683 1.248793 3.165422 2.539377 3.365579 1.531892 4.637500 0.000000 2.875972 4.111377 4.287689 4.235680 2.712798 1.102406 2.198790 2.175337 2.814220 3.446611 3.004053 0.000000 3.361354 3.264640 5.379540 3.237884 4.314825 1.102392 2.221531 2.227890 3.395214 2.658754 4.223751 1.795998 0.000000 2.876023 4.287502 4.111502 2.712918 4.235545 2.198795 1.102405 2.814221 2.175337 3.003991 3.446611 3.102495 2.481600 0.000000 3.361350 5.379353 3.264918 4.314932 3.237596 2.221524 1.102392 3.395203 2.227887 4.223696 2.658757 2.481586 2.729934 1.795994 0.000000 2.098338 2.441117 5.182436 3.328289 3.645168 2.228804 3.363664 1.100262 3.223539 2.166573 3.828422 2.409658 2.806876 3.883693 4.227142 0.000000 2.098346 5.182382 2.441082 3.644935 3.328321 3.363659 2.228806 3.223501 1.100262 3.828307 2.166573 3.883691 4.227136 2.409644 2.806903 4.094450 0.000000 4.311728 0.996189 7.722998 2.412404 6.797402 4.186016 5.024133 3.285372 5.336600 1.972274 6.571541 4.989149 3.913573 4.729912 6.022312 3.425299 5.746869 0.000000 4.311647 7.723035 0.996190 6.797276 2.412400 5.024282 4.186145 5.336637 3.285376 6.571513 1.972272 4.730094 6.022485 4.989238 3.913781 5.746961 3.425278 8.519641 0.000000 C6H8O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:6,7,8,9,10,11,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5.3,6.3,8.1,10.1/rA:19OOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s2s4s8;s3s5s9;s6;s6;s7;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 2.7337954 0.6037816 0.5797041 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= 3403 NPrTT= 17646 LenC2= 3209 LenP2D= 11576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.55D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -608.572483176426 -608.646641513878 -0.074158337453 -608.704916466476 -0.058274952598 -608.177888782094 0.527027684383 -608.803147865999 -0.625259083905 -608.836524932155 -0.033377066156 -608.846149594944 -0.009624662789 -608.846380121435 -0.000230526491 -608.846394723874 -0.000014602439 -608.846318878236 0.000075845638 -608.846318509374 0.000000368861 -608.846319077141 -0.000000567767 -608.846319105741 -0.000000028600 -608.846319118580 -0.000000012840 -608.846319119205 -0.000000000624 -608.846319119244 -0.000000000040 -608.846319119240 0.000000000004 -608.846319119 17 6.062274211223e+02 -2.706343221697e+03 8.526411025116e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33059867. 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= 8001 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= 5.88D-15 1.67D-09 XBig12= 1.19D+02 5.23D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.88D-15 1.67D-09 XBig12= 6.99D+01 1.43D+00. 57 vectors produced by pass 2 Test12= 5.88D-15 1.67D-09 XBig12= 2.73D-01 8.77D-02. 57 vectors produced by pass 3 Test12= 5.88D-15 1.67D-09 XBig12= 1.64D-04 1.64D-03. 42 vectors produced by pass 4 Test12= 5.88D-15 1.67D-09 XBig12= 8.55D-09 1.24D-05. 5 vectors produced by pass 5 Test12= 5.88D-15 1.67D-09 XBig12= 4.59D-13 7.87D-08. 1 vectors produced by pass 6 Test12= 5.88D-15 1.67D-09 XBig12= 1.86D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 276 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.170 4.662 75.000 -0.001 -0.004 56.622 138.851 15.203 166.725 -0.003 -0.018 91.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.100S 2017-04-21T13:56:45.000+02:00 -18.82315 -18.82315 -18.78230 -18.77868 -18.77868 -10.04557 -10.04556 -9.97728 -9.97727 -9.92391 -9.92384 -1.02906 -1.02785 -0.96178 -0.94846 -0.94447 -0.73820 -0.72346 -0.63893 -0.59027 -0.55290 -0.52683 -0.49332 -0.45918 -0.45239 -0.43357 -0.41529 -0.41446 -0.40329 -0.39717 -0.37880 -0.35448 -0.34985 -0.33390 -0.33246 -0.32438 -0.28874 -0.28756 -0.28738 -0.25347 -0.24226 -0.22242 -0.07217 -0.06222 0.02570 0.02749 0.05595 0.08278 0.09958 0.10360 0.10989 0.11028 0.12306 0.13944 0.16482 0.17203 0.18395 0.18560 0.20985 0.21927 0.22957 0.25154 0.25817 0.26606 0.30097 0.31512 0.31859 0.33885 0.35770 0.36290 0.36776 0.37644 0.38853 0.41190 0.42840 0.44553 0.45586 0.46054 0.48192 0.50286 0.50833 0.56303 0.59175 0.62409 0.63724 0.64635 0.69426 0.72654 0.74399 0.76832 0.77819 0.77941 0.85019 0.85595 0.86092 0.87779 0.89210 0.95061 0.96041 1.00414 1.00917 1.02988 1.04714 1.10575 1.10783 1.12905 1.17710 1.26333 1.27685 1.32404 1.58885 1.60198 1.66653 1.71537 1.77339 22.32423 22.38591 22.51914 22.58224 22.58768 22.63648 41.43427 41.44631 41.51645 41.52954 41.54012 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 O O O O C C C C C C H H H H H H H H -0.257349 -0.413659 -0.413653 -0.221178 -0.221186 -0.497899 -0.497904 -0.106762 -0.106759 0.190053 0.190069 0.275799 0.246706 0.275789 0.246707 0.275720 0.275718 0.379893 0.379894 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O C C C C C C -0.257349 -0.033765 -0.033759 -0.221178 -0.221186 0.024606 0.024592 0.168958 0.168959 0.190053 0.190069 0.00000 3.45410850e-05 3.84034153e-04 9.65879694e-01 9.91698134e+01 4.66153399e+00 7.49996705e+01 -6.55079629e-04 -4.28051053e-03 5.66216544e+01 -9.4192 -0.0012 -0.0010 -0.0010 3.7163 13.6056 28.1139 31.8745 50.5872 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 28.1013 31.7159 50.4788 113.7016 171.1545 239.1169 292.1881 299.2594 318.4680 419.4563 537.8253 568.6167 599.5446 612.4106 671.2047 702.1307 723.5446 731.1962 796.8499 817.8118 886.4366 888.7245 929.7806 953.0618 1020.4179 1031.5721 1057.4309 1058.3485 1069.1231 1149.6203 1170.7684 1232.8208 1242.6817 1243.2653 1264.7347 1306.1526 1326.9816 1349.6546 1362.6433 1465.4677 1468.8674 1665.2090 1667.5774 3032.9753 3037.6842 3088.3064 3091.4114 3097.1144 3112.5674 3508.7982 3508.8790 9.3837 6.1741 6.7111 5.5563 7.2863 3.5696 9.0010 2.1787 7.8716 5.8325 2.6457 4.1585 1.3325 1.3483 2.9692 4.1111 4.7156 6.2631 3.1876 3.8978 4.0877 1.9533 3.2471 2.8412 4.2198 3.1355 2.8207 1.5637 2.0909 1.1400 1.5041 1.2960 1.5176 1.5518 1.3677 1.3679 1.3084 1.7902 1.6571 1.0862 1.0953 8.8833 8.3307 1.0583 1.0621 1.0875 1.0902 1.1046 1.1058 1.0640 1.0640 0.0044 0.0037 0.0101 0.0423 0.1258 0.1203 0.4528 0.1150 0.4704 0.6046 0.4509 0.7922 0.2822 0.2979 0.7881 1.1941 1.4545 1.9729 1.1925 1.5359 1.8924 0.9090 1.6539 1.5205 2.5888 1.9659 1.8583 1.0320 1.4081 0.8877 1.2147 1.1605 1.3808 1.4132 1.2890 1.3749 1.3575 1.9213 1.8129 1.3743 1.3924 14.5132 13.6491 5.7361 5.7744 6.1111 6.1385 6.2426 6.3119 7.7181 7.7185 3.6807 1.2032 4.1720 0.1743 0.1915 3.4312 0.0421 1.3236 0.0018 32.6971 37.2720 0.5660 190.5499 6.1726 29.6626 143.8318 7.0892 4.1357 3.4421 4.0171 13.4967 5.9032 3.9928 78.6660 502.0482 13.9746 178.5387 3.3263 0.5431 20.3453 2.6949 1.3941 17.7741 0.1072 3.9056 10.4573 0.4855 45.7503 3.6060 12.7017 16.8870 365.5668 0.0439 11.2505 14.0594 24.1562 0.0056 4.3781 14.0788 51.3997 0.4705 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.02 0.03 0.42 -0.02 -0.03 0.42 -0.01 -0.02 -0.31 0.02 0.02 -0.31 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.01 -0.06 0.00 -0.01 -0.02 0.00 0.01 -0.02 -0.01 0.00 -0.06 -0.01 0.02 -0.05 0.01 0.00 -0.06 0.00 -0.02 -0.05 0.01 -0.01 -0.05 -0.01 0.01 -0.05 0.03 0.03 0.46 -0.03 -0.03 0.46 0.04 -0.10 0.00 -0.07 0.14 -0.19 -0.07 0.14 0.18 0.14 0.08 0.17 0.14 0.08 -0.17 -0.07 -0.21 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