Gaussian 09 GINC-KIMIK2021 CBGUSER 000102891 EM64L-G09RevD.01 30-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 256.12419999999986 0 1 AuxInfo=1/0/N:19,18,17,12,13,11,16,15,14,10,9,8,7,6,5,1,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:35OOOOO1O1O1CCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s3s8;s4s9;s10;s1s12;s2s5;s3s6;s4s7;s14;s15;s16;s8;s9;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21999.inp" -scrdir="/scratch/" chk=000102891.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 000102891 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 0 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 9 13 8 14 10 15 11 16 14 15 16 9 10 20 11 21 12 22 23 24 13 25 26 17 18 19 27 28 29 30 31 32 33 34 35 1.4392 1.369 1.4277 1.3649 1.4249 1.3665 1.4092 1.3729 1.2236 1.2235 1.2236 1.5392 1.533 1.0984 1.5255 1.0993 1.4976 1.0949 1.0973 1.097 1.3377 1.0847 1.0809 1.4987 1.4987 1.4987 1.0937 1.0927 1.0929 1.0929 1.093 1.0938 1.0927 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 8 10 11 2 2 2 9 9 10 1 1 1 8 8 11 3 3 3 8 8 12 4 4 4 9 9 23 10 10 13 1 1 12 2 2 5 3 3 6 4 4 7 14 14 14 27 27 28 15 15 15 30 30 31 16 16 16 33 33 34 1 2 3 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 14 15 16 9 10 20 10 20 20 8 11 21 11 21 21 8 12 22 12 22 22 9 23 24 23 24 24 13 25 25 12 26 26 5 17 17 6 18 18 7 19 19 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 114.7297 115.5726 115.7194 116.2757 110.3821 109.3658 108.1378 110.9077 108.3152 109.6797 112.5447 107.0836 107.7694 112.1148 108.6355 108.5362 108.998 108.6432 107.8815 111.3556 111.8994 107.9523 108.162 110.082 110.7701 109.5049 110.9268 107.3946 121.9016 120.4952 117.353 125.9147 110.7846 123.2589 126.2858 109.659 124.0552 126.1384 109.8029 124.0588 125.5873 110.3605 124.0523 109.3682 109.8263 109.7679 108.6087 108.5719 110.6654 109.819 109.7946 109.3663 110.6568 108.5908 108.5806 109.7707 109.7572 109.4033 110.636 108.6307 108.6128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 13 13 13 9 9 14 14 14 8 8 15 15 15 10 10 16 16 16 11 11 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 1 1 1 8 8 8 21 21 21 3 3 8 8 22 22 10 10 25 25 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 7 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 13 13 8 8 8 14 14 10 10 10 15 15 11 11 11 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 11 21 12 26 9 10 20 5 17 8 12 22 6 18 9 23 24 7 19 1 11 21 1 11 21 1 11 21 3 12 22 3 12 22 3 12 22 4 23 24 4 23 24 4 23 24 13 25 13 25 13 25 1 26 1 26 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 -43.3903 -167.0327 76.3691 14.3662 -167.936 -178.5268 59.1888 -60.2018 29.9986 -150.025 178.4959 -59.9961 56.7896 -0.0086 179.9826 179.9995 60.3909 -58.2347 0.0076 179.9731 -65.7445 55.0542 174.9994 55.629 176.4277 -63.6271 176.0392 -63.1622 56.783 -155.6266 84.5299 -36.3916 82.4044 -37.4391 -158.3607 -37.1922 -157.0357 82.0427 -176.4301 -56.4587 61.9007 59.6634 179.6349 -62.0058 -60.3397 59.6318 177.9911 -109.9487 75.9511 10.1047 -163.9956 133.3109 -40.7893 3.0249 -174.4009 177.3019 -0.1239 179.8776 -61.0248 60.86 -0.1454 118.9523 -119.1629 60.9714 -60.9152 -179.9583 -119.0371 119.0762 0.0332 61.0914 -60.714 -179.7963 -118.9425 119.2522 0.1699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9498 LenP2D= 30425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.64D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00290 0.00405 0.00533 0.00681 0.00836 0.01047 0.01205 0.01339 0.01595 0.02083 0.02229 0.02597 0.02731 0.02930 0.03677 0.03995 0.04159 0.04219 0.04341 0.04423 0.04933 0.05543 0.05773 0.06441 0.06973 0.07231 0.07276 0.07352 0.07395 0.07563 0.07777 0.07871 0.08276 0.08762 0.11376 0.12681 0.13894 0.15024 0.15843 0.15951 0.15990 0.16011 0.16032 0.16043 0.16099 0.16150 0.16491 0.16525 0.16678 0.17766 0.19812 0.21070 0.22160 0.23957 0.24387 0.24847 0.24989 0.25045 0.25075 0.25639 0.26286 0.27452 0.28870 0.29275 0.30028 0.31471 0.32481 0.32607 0.33416 0.33868 0.33908 0.33967 0.34045 0.34301 0.34382 0.34388 0.34413 0.34473 0.34494 0.34504 0.34545 0.34644 0.34718 0.35571 0.35943 0.38597 0.39493 0.41421 0.44290 0.47889 0.49114 0.50149 0.51790 0.52906 0.55642 0.93486 0.94084 1.03959 RFO step: Lambda=-4.06356812D-07. 1 2 3 0.00208545 0.00000430 0.00000000 0.00000375 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.81088 2.63680 2.80885 2.66983 2.88112 2.64930 2.80549 2.66471 2.36436 2.36452 2.36436 2.90349 2.90777 2.08600 2.89852 2.09454 2.83361 2.08571 2.08163 2.08287 2.57198 2.06316 2.06596 2.84616 2.85957 2.84926 2.07952 2.09026 2.07954 2.08294 2.08818 2.07796 2.07868 2.09018 2.08046 2.02215 2.03830 2.01486 2.04509 1.90278 1.88761 1.90418 1.93878 1.91135 1.91864 1.97474 1.81290 1.87458 1.99293 1.86225 1.94475 1.80418 1.94815 1.86562 1.96158 1.93535 1.94230 1.88012 1.87475 1.92160 1.92607 1.93501 1.92484 2.11711 2.07357 2.09174 2.18920 1.92606 2.16765 2.14283 1.92654 2.21314 2.14509 1.92866 2.20935 2.14613 1.92886 2.20762 1.91932 1.88053 1.94250 1.89259 1.93455 1.89265 1.93284 1.91176 1.91382 1.87668 1.92503 1.90314 1.94445 1.88171 1.91821 1.89673 1.93282 1.88819 -0.62529 -2.79593 1.42519 0.13341 -3.03209 -2.19522 1.97795 -0.10857 -0.05165 3.05280 2.81345 -1.35749 0.77008 -0.02439 3.10351 -2.19246 2.01589 -0.08047 -0.06158 3.04569 -1.15368 0.91527 3.07182 0.92473 2.99368 -1.13295 3.04730 -1.16693 0.98962 -2.82306 1.35700 -0.82938 1.37264 -0.73048 -2.91687 -0.74567 -2.84879 1.24801 -3.11471 -1.07299 1.06490 1.00964 3.05136 -1.09393 -1.10174 0.93998 3.07787 -1.74879 1.43508 0.26909 -2.83022 2.45168 -0.64764 0.05016 -3.06434 -3.13415 0.03454 2.68314 -1.54041 0.53245 -0.49746 1.56218 -2.64815 0.78450 -1.28247 2.91286 -2.37141 1.84481 -0.24304 0.43485 -1.64486 2.58390 -2.74255 1.46092 -0.59350 0.00013 -0.00006 0.00002 -0.00003 -0.00002 -0.00005 -0.00014 -0.00001 -0.00007 -0.00004 -0.00018 -0.00010 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00004 -0.00008 -0.00005 0.00003 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00009 0.00005 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00006 0.00006 -0.00001 0.00003 0.00003 -0.00005 -0.00002 -0.00013 -0.00011 -0.00050 0.00003 -0.00013 0.00014 0.00004 -0.00001 -0.00003 -0.00020 0.00019 0.00005 0.00004 0.00007 0.00012 0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00006 0.00002 0.00001 0.00004 -0.00008 0.00001 0.00000 -0.00001 0.00001 0.00010 -0.00013 0.00001 -0.00009 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-0.00202 -0.00214 -0.00194 0.00589 0.00660 0.00616 0.00578 0.00648 0.00604 2.81105 2.63674 2.80882 2.66968 2.88044 2.64928 2.80503 2.66482 2.36435 2.36450 2.36420 2.90303 2.90802 2.08601 2.89849 2.09457 2.83371 2.08579 2.08167 2.08291 2.57201 2.06315 2.06597 2.84628 2.85956 2.84922 2.07961 2.09026 2.07946 2.08291 2.08819 2.07798 2.07874 2.09023 2.08042 2.02187 2.03844 2.01484 2.04519 1.90280 1.88732 1.90431 1.93876 1.91181 1.91833 1.97447 1.81266 1.87451 1.99318 1.86240 1.94493 1.80448 1.94825 1.86581 1.96154 1.93494 1.94218 1.88000 1.87515 1.92184 1.92600 1.93482 1.92460 2.11709 2.07349 2.09183 2.18924 1.92612 2.16756 2.14282 1.92664 2.21303 2.14500 1.92873 2.20936 2.14614 1.92851 2.20795 1.91945 1.88046 1.94245 1.89241 1.93455 1.89283 1.93294 1.91166 1.91379 1.87677 1.92506 1.90304 1.94441 1.88169 1.91833 1.89619 1.93298 1.88851 -0.62697 -2.79759 1.42348 0.13464 -3.03090 -2.19416 1.97920 -0.10686 -0.05112 3.05278 2.81524 -1.35551 0.77211 -0.02465 3.10329 -2.19467 2.01360 -0.08285 -0.06183 3.04534 -1.15242 0.91618 3.07323 0.92563 2.99424 -1.13190 3.04812 -1.16646 0.99059 -2.82255 1.35722 -0.82867 1.37332 -0.73009 -2.91599 -0.74535 -2.84877 1.24852 -3.11638 -1.07429 1.06313 1.00834 3.05043 -1.09534 -1.10354 0.93854 3.07596 -1.75020 1.43378 0.26810 -2.83110 2.45003 -0.64918 0.05027 -3.06418 -3.13415 0.03459 2.67693 -1.54680 0.52619 -0.50424 1.55521 -2.65498 0.78243 -1.28466 2.91087 -2.37344 1.84266 -0.24499 0.44075 -1.63827 2.59006 -2.73677 1.46740 -0.58746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000031 0.009627 0.002085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.251994e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 9 13 8 14 10 15 11 16 14 15 16 9 10 20 11 21 12 22 23 24 13 25 26 17 18 19 27 28 29 30 31 32 33 34 35 1.4875 1.3953 1.4864 1.4128 1.5246 1.4019 1.4846 1.4101 1.2512 1.2513 1.2512 1.5365 1.5387 1.1039 1.5338 1.1084 1.4995 1.1037 1.1016 1.1022 1.361 1.0918 1.0933 1.5061 1.5132 1.5078 1.1004 1.1061 1.1004 1.1022 1.105 1.0996 1.1 1.1061 1.1009 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 8 10 11 2 2 2 9 9 10 1 1 1 8 8 11 3 3 3 8 8 12 4 4 4 9 9 23 10 10 13 1 1 12 2 2 5 3 3 6 4 4 7 14 14 14 27 27 28 15 15 15 30 30 31 16 16 16 33 33 34 1 2 3 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 14 15 16 9 10 20 10 20 20 8 11 21 11 21 21 8 12 22 12 22 22 9 23 24 23 24 24 13 25 25 12 26 26 5 17 17 6 18 18 7 19 19 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 115.8606 116.7858 115.4428 117.1749 109.0215 108.1523 109.1016 111.0837 109.5123 109.9297 113.1441 103.8718 107.4055 114.1867 106.6993 111.4262 103.372 111.6208 106.8919 112.3902 110.8874 111.2853 107.7232 107.4152 110.0994 110.3557 110.8678 110.2851 121.3014 118.8066 119.8478 125.4321 110.3553 124.1975 122.7749 110.3825 126.8037 122.9044 110.5039 126.5864 122.9642 110.5156 126.4873 109.9691 107.7467 111.2972 108.4373 110.8416 108.4408 110.7437 109.5356 109.6541 107.5258 110.296 109.0416 111.4089 107.8143 109.9052 108.6746 110.7426 108.1852 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 13 13 13 9 9 14 14 14 8 8 15 15 15 10 10 16 16 16 11 11 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 1 1 1 8 8 8 21 21 21 3 3 8 8 22 22 10 10 25 25 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 9 9 9 13 13 8 8 8 14 14 10 10 10 15 15 11 11 11 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 8 11 21 12 26 9 10 20 5 17 8 12 22 6 18 9 23 24 7 19 1 11 21 1 11 21 1 11 21 3 12 22 3 12 22 3 12 22 4 23 24 4 23 24 4 23 24 13 25 13 25 13 25 1 26 1 26 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 -35.8264 -160.195 81.6571 7.6437 -173.726 -125.777 113.328 -6.2207 -2.9595 174.9123 161.1988 -77.7786 44.1224 -1.3975 177.8181 -125.6188 115.5017 -4.6105 -3.5285 174.5054 -66.1012 52.4411 176.0025 52.9831 171.5254 -64.9132 174.5977 -66.8601 56.7013 -161.7492 77.7506 -47.52 78.6466 -41.8536 -167.1242 -42.7237 -163.2239 71.5054 -178.4596 -61.4778 61.0143 57.8484 174.8302 -62.6778 -63.125 53.8569 176.3489 -100.1983 82.2239 15.4179 -162.1598 140.4707 -37.107 2.8737 -175.5737 -179.5734 1.9792 153.7328 -88.2589 30.5071 -28.5021 89.5062 -151.7278 44.9484 -73.4801 166.8949 -135.8718 105.6997 -13.9253 24.9153 -94.2437 148.0467 -157.1364 83.7046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.12419999999986 AuxInfo=1/0/N:19,18,17,12,13,11,16,15,14,10,9,8,7,6,5,1,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:35OOOOO1O1O1CCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s3s8;s4s9;s10;s1s12;s2s5;s3s6;s4s7;s14;s15;s16;s8;s9;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.965644 0.000000 3.776434 3.610756 0.000000 3.614189 3.377268 4.637781 0.000000 5.052721 2.310133 3.825714 4.681867 0.000000 5.066275 5.032598 2.310094 6.831459 4.967655 0.000000 5.017928 4.900432 6.898644 2.310292 6.340851 9.016506 0.000000 2.477693 1.427678 2.408882 2.893106 2.783827 4.230259 4.906105 0.000000 1.439212 2.436784 3.138991 2.377571 4.272321 4.980284 4.219360 1.539160 0.000000 2.937285 2.416593 1.424908 4.320320 3.093817 2.722553 6.401814 1.533018 2.530463 0.000000 2.385009 2.904680 4.500248 1.409158 4.796161 6.461432 2.722107 2.542413 1.525461 3.894394 0.000000 2.410770 3.148480 2.374325 5.041622 4.349463 2.785076 6.926153 2.502989 2.780750 1.497579 4.234811 0.000000 1.368965 3.306799 3.351776 4.728150 5.074118 4.047528 6.327183 2.787191 2.365130 2.479813 3.641122 1.337686 0.000000 4.238471 1.364868 3.960871 4.385473 1.223583 5.068514 5.874142 2.362916 3.696771 2.856557 4.177638 3.811809 4.313880 0.000000 4.744168 4.732468 1.366531 5.995064 4.682086 1.223538 8.253604 3.676947 4.369461 2.363849 5.801034 2.831156 3.989975 4.895271 0.000000 4.742210 4.386951 5.984158 1.372946 5.575384 8.189099 1.223605 4.172633 3.660272 5.648130 2.362975 6.360209 5.955527 5.290847 7.343382 0.000000 4.896966 2.342083 5.165301 5.541549 2.407724 5.834736 6.683960 3.602253 4.724046 3.905320 5.116156 4.467226 4.853064 1.498716 5.928730 6.318948 0.000000 5.810037 5.935162 2.345420 6.584154 5.715823 2.407666 8.882630 4.737282 5.274386 3.670082 6.607093 4.188391 5.197422 6.106890 1.498651 7.876749 7.262228 0.000000 5.968993 5.261428 6.444815 2.358607 5.903236 8.723190 2.407727 4.951505 4.716671 6.344492 3.669211 7.280827 7.075474 5.915317 7.767648 1.498734 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0.33425 0.34077 0.34421 1.13250 0.85919 0.97688 0.84369 1.18819 1.01184 1.19399 0.33980 0.36435 0.30887 1.17431 0.81399 0.73803 0.61288 0.89300 0.72632 0.97873 0.02351 -0.06704 0.21248 1.17434 0.81392 0.74166 0.57557 0.89827 0.95440 0.73186 0.04894 0.15879 0.03064 1.17430 0.81395 0.74342 0.58989 0.89922 0.84055 0.86958 0.04020 0.10485 0.03795 1.17426 0.81414 0.74524 0.61857 0.88450 0.99795 0.76059 0.08383 0.24369 0.03469 1.17424 0.81422 0.74067 0.45585 0.95205 0.82955 0.88262 0.13329 0.27308 -0.02139 1.17443 0.81405 0.77355 0.44303 0.76558 0.80539 0.99882 0.04059 0.20624 0.14183 1.17458 0.81392 0.81186 0.21672 0.72684 0.88268 0.85796 0.14731 0.06831 0.07216 1.17457 0.81401 0.81208 0.19035 0.80223 0.86409 0.80350 0.07249 0.06165 0.08868 1.17459 0.81404 0.81260 0.18978 0.79796 0.73993 0.92588 0.07475 0.14110 0.04078 1.17414 0.81430 0.72952 0.69876 0.94329 0.88263 0.93863 0.21392 0.15256 0.20431 1.17413 0.81429 0.72806 0.70665 0.95450 0.89296 0.91843 0.21671 0.17081 0.19378 1.17413 0.81430 0.72840 0.70448 0.95396 0.94006 0.87178 0.21443 0.20804 0.15288 0.50981 0.19265 0.51537 0.22219 0.51697 0.19763 0.51503 0.22832 0.51159 0.22326 0.50875 0.21024 0.52034 0.23829 0.50817 0.24594 0.50685 0.24193 0.50710 0.24158 0.50741 0.24252 0.50784 0.24771 0.50819 0.24616 0.50771 0.24576 0.50728 0.24271 0.50792 0.24420 0.3670 1.3502 0.5282 1.4956 -128.2048 -98.8253 -111.0362 2.3232 -9.1772 7.7534 -15.5161 13.8634 1.6526 2.3232 -9.1772 7.7534 18.7066 -18.5074 -16.4065 5.3452 23.1055 53.0138 7.0400 20.8063 -7.1367 6.7016 -5313.9574 -1554.0684 -1119.6761 41.5709 -164.1426 10.1724 0.7076 -33.0981 2.1273 -953.9990 -845.7185 -511.5586 66.3611 15.7279 13.1332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.12419999999986 AuxInfo=1/0/N:19,18,17,12,13,11,16,15,14,10,9,8,7,6,5,1,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:35OOOOO1O1O1CCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s3s8;s4s9;s10;s1s12;s2s5;s3s6;s4s7;s14;s15;s16;s8;s9;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012791 0.000000 3.738252 3.703708 0.000000 3.695225 3.398730 4.668339 0.000000 5.040263 2.339929 4.425605 3.577855 0.000000 5.372349 5.031023 2.331733 6.866212 5.719358 0.000000 4.825034 3.524742 6.271575 2.339601 3.397897 8.156273 0.000000 2.523837 1.486378 2.403595 2.948623 2.774293 4.194381 4.035216 0.000000 1.487452 2.461439 3.064550 2.437847 3.956170 5.104316 3.954638 1.536458 0.000000 2.953154 2.449915 1.524622 4.408029 3.749193 2.756201 5.548447 1.538727 2.535612 0.000000 2.378893 2.924766 4.467974 1.484604 4.057651 6.562626 2.783083 2.577684 1.533833 3.922064 0.000000 2.449763 3.115498 2.501525 5.161325 4.975028 3.188132 6.240785 2.524654 2.847098 1.499482 4.269450 0.000000 1.395335 3.288377 3.407167 4.842396 5.422790 4.488773 5.895915 2.825920 2.443371 2.494287 3.658218 1.361035 0.000000 4.354473 1.412813 4.510199 3.642708 1.251165 5.727234 3.178735 2.469432 3.567521 3.458582 3.670563 4.394150 4.695416 0.000000 4.915272 4.817940 1.401949 6.044943 5.391517 1.251252 7.594241 3.687283 4.430094 2.475169 5.863108 3.158796 4.288846 5.533617 0.000000 4.704867 3.619016 5.631392 1.410103 3.215123 7.671771 1.251165 3.667513 3.546813 5.193995 2.470753 6.047306 5.799577 3.356541 6.960407 0.000000 5.160106 2.397219 5.882205 4.661624 2.468122 6.876533 3.446454 3.779333 4.672301 4.660674 4.535537 5.318108 5.476083 1.506123 6.846489 4.089054 0.000000 5.889447 6.053666 2.396135 6.627545 6.363415 2.472357 8.435967 4.766832 5.284100 3.807450 6.629091 4.465722 5.419852 6.693855 1.513219 7.627962 8.094172 0.000000 5.964228 4.661022 6.138087 2.398329 3.505987 8.147072 2.466235 4.546722 4.642461 5.969291 3.781235 7.042917 6.980435 4.109942 7.360247 1.507765 4.920151 7.829089 0.000000 3.462066 2.121719 2.481423 2.667419 2.269993 4.397325 3.910490 1.103863 2.170761 2.178107 2.883601 3.454746 3.864254 2.496967 3.730028 3.286438 3.976520 4.591662 3.833772 0.000000 2.104130 3.398658 2.716386 2.731394 4.555419 4.930128 4.697306 2.137268 1.108382 2.774279 2.196186 3.139277 2.864111 4.405688 4.048527 4.041271 5.642400 4.626982 4.900280 2.437502 0.000000 3.901124 2.613150 2.126158 5.086988 3.551668 2.487182 5.919396 2.190174 3.489378 1.103711 4.733540 2.160600 3.324569 3.306120 2.605633 5.651145 4.409870 4.049955 6.318099 2.605870 3.816749 0.000000 2.626218 3.962375 5.108597 2.096755 5.141082 7.249004 3.456427 3.521215 2.177500 4.710079 1.101553 4.843134 4.009965 4.763012 6.482938 3.139575 5.548470 7.118063 4.374322 3.841616 2.503081 5.623156 0.000000 2.630022 2.626184 5.073095 2.131563 3.937337 6.969789 2.299457 2.869308 2.184473 4.225140 1.102205 4.475023 3.818637 3.287069 6.432796 2.518629 3.820299 7.365063 3.999863 3.317211 3.111497 4.882946 1.808353 0.000000 3.421213 3.969468 3.041617 6.242099 5.747366 2.884120 7.253505 3.514470 3.936826 2.240114 5.354621 1.091778 2.126853 5.162325 3.229095 7.096148 5.981145 4.565998 8.059738 4.376094 4.158595 2.508015 5.904616 5.511681 0.000000 2.050223 4.192253 4.380805 5.721296 6.421477 5.192000 6.660111 3.897471 3.383405 3.515231 4.413938 2.172613 1.093261 5.599146 5.111614 6.667485 6.203562 6.203043 7.923395 4.948425 3.767675 4.249674 4.585973 4.475589 2.519440 0.000000 6.195821 3.303956 6.493628 5.430762 2.678973 7.304013 4.109729 4.580171 5.618768 5.356188 5.500131 6.138385 6.442156 2.147420 7.341757 4.705904 1.100437 8.563136 5.266306 4.603665 6.524542 4.929049 6.533327 4.839083 6.721390 7.192039 0.000000 5.249772 2.869281 6.469333 4.373417 2.969504 7.709597 2.706675 4.183737 4.765729 5.295499 4.272409 5.879772 5.805874 2.123087 7.561077 3.608480 1.106119 8.743265 4.542354 4.361565 5.766512 5.229224 5.188866 3.423908 6.643886 6.483788 1.790081 0.000000 4.984686 2.493025 5.987713 5.265012 3.303777 6.757625 4.192081 3.969272 4.808275 4.603988 4.840547 4.982888 5.106745 2.164103 6.876255 4.884969 1.100444 8.231834 5.868643 4.425543 5.834397 4.319722 5.796841 4.054228 5.523388 5.696408 1.812078 1.790126 0.000000 6.062489 6.026162 2.570097 6.160028 6.003202 3.252392 8.024765 4.694468 5.210846 4.053419 6.395984 4.963656 5.830188 6.508946 2.164785 7.110791 7.972860 1.102243 7.133757 4.279286 4.496101 4.323903 6.895207 7.192540 5.259026 6.711939 8.398099 8.558145 8.255901 0.000000 5.748244 6.453455 2.768760 6.776666 7.022263 3.093430 8.735711 5.089725 5.298330 4.166591 6.651876 4.534848 5.292657 7.253728 2.151556 7.914570 8.646994 1.105018 8.209403 5.039084 4.509954 4.628863 6.981101 7.459023 4.637229 5.961558 9.219613 9.219308 8.736328 1.780329 0.000000 6.871222 6.879104 3.328952 7.657611 7.079610 2.640637 9.388003 5.685602 6.317223 4.609781 7.679300 5.222658 6.279933 7.445497 2.149016 8.596973 8.805721 1.099608 8.733691 5.499106 5.707765 4.651655 8.199940 8.374063 5.136755 7.008202 9.189789 9.531830 8.914957 1.806908 1.795288 0.000000 6.109679 5.226025 6.063218 2.473133 4.202269 8.178663 3.316472 4.805308 4.729384 6.148977 3.953113 7.223945 7.151600 4.867891 7.262672 2.166594 5.843225 7.530324 1.099990 4.021442 4.739071 6.606415 4.370151 4.435119 8.250049 8.101058 6.237824 5.524655 6.741195 6.753778 7.832755 8.452370 0.000000 6.157746 4.405661 5.794311 2.921655 2.774840 7.617836 2.932121 4.332895 4.788012 5.633301 4.223445 6.853469 6.998683 3.637193 6.906582 2.125363 4.530974 7.411081 1.106075 3.487730 5.062656 5.810369 4.995482 4.402061 7.801652 8.001768 4.712959 4.365125 5.534468 6.706562 7.926499 8.233742 1.792351 0.000000 6.832441 5.457062 7.219583 3.284009 4.222045 9.192091 2.693692 5.527221 5.592209 6.977968 4.569066 8.016429 7.895674 4.771395 8.438349 2.148419 5.315476 8.919244 1.100930 4.868666 5.914588 7.282053 5.075278 4.626100 9.034088 8.797215 5.554691 4.779029 6.307458 8.208720 9.308374 9.810039 1.811031 1.787601 0.000000 0.5496755 0.2297004 0.2252360 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= 218 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9601 LenP2D= 30877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.83D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -991.766145818287 -991.619689216779 0.146456601508 -992.042557124981 -0.422867908202 -992.028951473709 0.013605651272 -992.147873763647 -0.118922289938 -992.209140647503 -0.061266883856 -992.209514045574 -0.000373398071 -992.209895257918 -0.000381212344 -992.209908423989 -0.000013166071 -992.210050957521 -0.000142533532 -992.210048462589 0.000002494932 -992.210051544708 -0.000003082119 -992.210051561961 -0.000000017253 -992.210051585960 -0.000000023999 -992.210051590249 -0.000000004289 -992.210051590557 -0.000000000308 -992.210051590552 0.000000000005 -992.210051590546 0.000000000006 -992.210051591 18 9.892391068573e+02 -5.399690838021e+03 1.880606673772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44395038e-01 5.31215643e-01 2.07811146e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017439414 0.002700359 -0.015413513 -0.009030057 -0.000399730 -0.028901488 -0.014192147 0.020848388 0.024164169 0.006622982 0.007385068 0.027720256 0.009251092 0.016385030 0.037412304 0.023522023 -0.029893502 -0.019023429 -0.017953391 -0.010093807 -0.035951278 0.000860903 0.031430505 0.017476699 -0.009056473 -0.005655601 0.018010793 0.003030857 -0.017358522 -0.029220496 0.011266785 -0.007198697 -0.038967436 0.006231527 -0.011013891 -0.003829161 0.002062979 -0.001245706 -0.016362823 -0.003232835 -0.039109975 -0.016156978 0.002531160 0.032645648 0.025603292 -0.004212982 0.007825618 0.035150113 -0.000045851 -0.007917755 0.005927272 0.006963749 0.002746692 0.001097040 -0.005166024 -0.000050983 0.002258628 0.001260443 0.005303757 0.004870573 0.004870130 0.004048232 0.005940438 0.000410774 -0.006729488 0.004936891 -0.001492162 0.003014061 -0.005304715 0.000201589 -0.005089696 -0.001936248 0.003960667 -0.000248031 0.002945944 0.002293611 0.000675359 -0.008559955 0.000787003 -0.003246879 0.003295634 -0.004488225 -0.002272472 -0.007365325 0.000406081 0.000327605 -0.008073840 -0.005057641 0.002788516 0.005683070 -0.005384712 0.006077453 0.001484349 0.004268450 -0.000010344 -0.000175945 0.004768237 0.004541334 0.005223788 0.005229969 -0.000775293 0.006461621 -0.004049093 -0.000433254 -0.000420243 0.039109975 0.013715458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.246504350050 -992.246847099937 -0.000342749887 -992.246847257540 -0.000000157604 -992.246847789645 -0.000000532104 -992.246962688804 -0.000114899160 -992.246958633923 0.000004054881 -992.246963342049 -0.000004708126 -992.246963398244 -0.000000056195 -992.246963434347 -0.000000036103 -992.246963437561 -0.000000003214 -992.246963438061 -0.000000000500 -992.246963438089 -0.000000000027 -992.246963438111 -0.000000000023 -992.246963438 13 9.878281189592e+02 -5.424891802378e+03 1.894573798820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816147 -18.815781 -18.810611 -18.809684 -18.772295 -18.770068 -18.765550 -10.041848 -10.040736 -10.035898 -9.982742 -9.979293 -9.978740 -9.970391 -9.965044 -9.913063 -9.909202 -9.908274 -9.907147 -1.019995 -1.013982 -1.009245 -0.987650 -0.943085 -0.939871 -0.932492 -0.761565 -0.741842 -0.701609 -0.692461 -0.683291 -0.650938 -0.608366 -0.593338 -0.558903 -0.521235 -0.503771 -0.483811 -0.472973 -0.470788 -0.451738 -0.444747 -0.438302 -0.434561 -0.422259 -0.418475 -0.415376 -0.413454 -0.411432 -0.401493 -0.386968 -0.377771 -0.372263 -0.366660 -0.363418 -0.360672 -0.358169 -0.340438 -0.334144 -0.330774 -0.323231 -0.318418 -0.311659 -0.300887 -0.294798 -0.271193 -0.266437 -0.262189 -0.241932 -0.238957 -0.233382 -0.210146 -0.058069 -0.053322 -0.050834 -0.038771 0.012105 0.027772 0.073659 0.084815 0.095563 0.096884 0.106253 0.107031 0.114240 0.120732 0.122154 0.129355 0.132426 0.136240 0.137003 0.140075 0.148926 0.153565 0.158198 0.158750 0.165336 0.166931 0.169970 0.173555 0.180698 0.187257 0.192923 0.194653 0.201551 0.222002 0.233462 0.239761 0.244930 0.250814 0.255247 0.258416 0.259757 0.266187 0.271030 0.282400 0.288854 0.291483 0.300537 0.311226 0.322035 0.331667 0.348064 0.354861 0.357607 0.370074 0.372415 0.383457 0.388321 0.403124 0.406581 0.412366 0.423450 0.441067 0.446510 0.465739 0.468150 0.484301 0.497296 0.503915 0.508389 0.519691 0.524013 0.552527 0.567350 0.587273 0.608356 0.627078 0.643172 0.645857 0.662123 0.679579 0.696346 0.713125 0.752527 0.760254 0.794763 0.806504 0.821451 0.823635 0.834299 0.842196 0.847120 0.863299 0.869207 0.886672 0.902791 0.912545 0.919781 0.931568 0.944048 0.957432 0.978462 0.994450 1.014472 1.035293 1.044995 1.056364 1.072922 1.086908 1.089245 1.092670 1.108630 1.122468 1.139318 1.148921 1.153597 1.183427 1.198767 1.222017 1.237299 1.284242 1.291155 1.305181 1.376580 1.400244 1.637118 1.660775 1.675018 1.720861 1.745033 1.775195 1.785169 22.350028 22.358712 22.378071 22.386658 22.483035 22.558326 22.598943 22.603582 22.610783 22.617518 22.628401 22.672773 41.491404 41.501083 41.516234 41.518264 41.522390 41.529989 41.547451 29.116064 29.115498 29.116217 29.115677 29.116859 29.116883 29.117112 15.957850 15.958120 15.958203 15.957885 15.958586 15.956664 15.956955 15.957164 15.954860 15.954744 15.954558 15.955011 2.431294 2.503710 2.487369 2.521792 2.791431 2.822383 2.819440 1.742814 1.639885 1.583185 1.565813 1.556158 1.646900 1.712036 1.759646 1.642348 1.803898 1.962843 1.210816 1.312085 1.641520 1.513321 1.753141 1.608993 1.521826 1.474275 1.446302 1.733206 1.756585 1.527929 1.713325 1.490054 1.585119 1.443587 1.301305 1.379615 1.337256 1.607285 1.594798 1.608638 1.694315 2.243050 1.825533 2.095152 1.963633 2.154809 2.306532 2.313102 2.378188 2.413837 2.438013 2.414631 1.824425 2.201707 2.270499 2.244220 1.879950 2.465942 2.284012 1.830360 1.773820 1.588321 1.871869 1.366510 1.461898 1.551532 1.773495 1.393648 1.514859 1.318577 1.451867 1.470306 1.711266 1.417916 1.343386 1.329612 1.405438 1.346561 1.311348 1.582519 1.582954 1.553663 1.660866 1.653846 1.875881 1.851421 1.655241 1.532921 1.473262 1.322035 1.261889 1.406726 1.274844 1.498940 1.453941 1.269113 1.633601 1.559560 1.710727 1.741602 1.830792 1.905726 1.911786 1.924339 2.003769 1.862795 2.326826 2.403363 2.401315 1.848992 2.283432 1.981988 2.123941 2.155277 2.095049 2.344718 1.806541 2.637444 3.128077 2.878696 2.297446 2.648305 2.075444 1.917505 1.898135 2.262914 2.573658 2.302065 2.460724 2.544389 2.583551 2.187251 2.776028 2.562328 2.399893 2.405128 2.520287 2.624117 2.788110 2.745709 2.725315 2.740463 2.749732 2.857443 2.818372 2.852977 2.847847 2.914460 2.904819 2.841150 3.000959 2.901645 2.835680 2.874602 2.937912 2.870301 2.816715 2.858990 2.721789 2.795613 2.688822 2.733039 2.752641 2.771739 2.772034 2.700806 2.760416 2.742079 2.774347 2.804010 2.761998 2.905712 3.051810 2.908770 3.105666 3.126599 3.363963 5.154238 5.186000 5.182835 5.186743 5.055692 5.197955 5.237522 57.405284 57.406230 57.403254 57.402359 57.408488 57.407730 57.387522 57.391914 57.386430 57.393195 57.382400 57.386806 105.847210 105.846298 105.845591 105.843018 105.846896 105.843470 105.846542 9.878281189592D+02 PT8980.500S 2017-07-30T11:22:40.000+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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.214673 -0.233869 -0.228101 -0.231466 -0.207581 -0.231743 -0.219303 -0.106206 -0.128400 -0.113903 -0.357460 -0.234189 -0.163510 0.227672 0.316343 0.288599 -0.752056 -0.770322 -0.762447 0.297542 0.262439 0.285392 0.256657 0.265158 0.281011 0.241370 0.245895 0.251225 0.251330 0.250071 0.244444 0.245658 0.246530 0.250017 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-0.000003352 -0.000010146 0.000030931 -0.000001561 0.000000313 0.000005690 -0.000012310 0.000002718 0.000019749 0.000007003 0.000011167 0.000061060 0.000033040 0.000024764 0.000036711 -0.000034422 0.000003118 256.12419999999986 AuxInfo=1/0/N:19,18,17,12,13,11,16,15,14,10,9,8,7,6,5,1,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:35OOOOO1O1O1CCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s3s8;s4s9;s10;s1s12;s2s5;s3s6;s4s7;s14;s15;s16;s8;s9;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000102891 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.12419999999986 0 1 AuxInfo=1/0/N:19,18,17,12,13,11,16,15,14,10,9,8,7,6,5,1,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:35OOOOO1O1O1CCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s3s8;s4s9;s10;s1s12;s2s5;s3s6;s4s7;s14;s15;s16;s8;s9;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23410.inp" -scrdir="/scratch/" chk=000102891-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102891 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000347 0.000085 0.128649 0.029263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.959708e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.2429582312 222 520 222 72 72 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.12419999999986 AuxInfo=1/0/N:19,18,17,12,13,11,16,15,14,10,9,8,7,6,5,1,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:35OOOOO1O1O1CCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s3s8;s4s9;s10;s1s12;s2s5;s3s6;s4s7;s14;s15;s16;s8;s9;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012791 0.000000 3.738252 3.703709 0.000000 3.695225 3.398730 4.668340 0.000000 5.040262 2.339928 4.425605 3.577855 0.000000 5.372349 5.031022 2.331733 6.866212 5.719358 0.000000 4.825034 3.524742 6.271575 2.339601 3.397896 8.156273 0.000000 2.523837 1.486378 2.403595 2.948624 2.774293 4.194381 4.035216 0.000000 1.487452 2.461439 3.064550 2.437847 3.956169 5.104316 3.954637 1.536458 0.000000 2.953154 2.449915 1.524622 4.408029 3.749193 2.756201 5.548447 1.538727 2.535612 0.000000 2.378893 2.924767 4.467974 1.484604 4.057651 6.562626 2.783083 2.577684 1.533832 3.922064 0.000000 2.449763 3.115499 2.501525 5.161326 4.975028 3.188132 6.240785 2.524654 2.847099 1.499482 4.269450 0.000000 1.395335 3.288377 3.407167 4.842396 5.422790 4.488773 5.895915 2.825921 2.443372 2.494287 3.658218 1.361036 0.000000 4.354473 1.412812 4.510200 3.642708 1.251165 5.727234 3.178735 2.469432 3.567521 3.458582 3.670563 4.394151 4.695416 0.000000 4.915272 4.817939 1.401948 6.044943 5.391516 1.251252 7.594240 3.687282 4.430094 2.475168 5.863108 3.158795 4.288845 5.533616 0.000000 4.704867 3.619016 5.631392 1.410102 3.215122 7.671770 1.251164 3.667513 3.546812 5.193995 2.470753 6.047306 5.799577 3.356541 6.960406 0.000000 5.160106 2.397219 5.882205 4.661624 2.468122 6.876533 3.446454 3.779333 4.672301 4.660674 4.535537 5.318108 5.476083 1.506124 6.846489 4.089053 0.000000 5.889446 6.053666 2.396134 6.627544 6.363415 2.472357 8.435967 4.766832 5.284099 3.807449 6.629091 4.465721 5.419852 6.693855 1.513219 7.627962 8.094172 0.000000 5.964228 4.661022 6.138088 2.398328 3.505987 8.147072 2.466235 4.546722 4.642460 5.969291 3.781235 7.042917 6.980435 4.109942 7.360246 1.507765 4.920151 7.829088 0.000000 3.462066 2.121719 2.481423 2.667419 2.269993 4.397325 3.910490 1.103863 2.170761 2.178107 2.883601 3.454746 3.864254 2.496967 3.730028 3.286438 3.976520 4.591662 3.833772 0.000000 2.104130 3.398658 2.716386 2.731395 4.555418 4.930128 4.697306 2.137268 1.108382 2.774279 2.196186 3.139277 2.864111 4.405688 4.048526 4.041270 5.642399 4.626981 4.900280 2.437501 0.000000 3.901124 2.613150 2.126158 5.086989 3.551669 2.487182 5.919396 2.190174 3.489379 1.103711 4.733540 2.160600 3.324570 3.306121 2.605632 5.651145 4.409870 4.049954 6.318099 2.605870 3.816748 0.000000 2.626218 3.962375 5.108597 2.096755 5.141082 7.249004 3.456427 3.521216 2.177500 4.710079 1.101553 4.843134 4.009965 4.763012 6.482938 3.139575 5.548470 7.118062 4.374323 3.841616 2.503081 5.623156 0.000000 2.630022 2.626185 5.073095 2.131563 3.937336 6.969788 2.299458 2.869308 2.184473 4.225140 1.102205 4.475023 3.818637 3.287070 6.432795 2.518629 3.820299 7.365063 3.999863 3.317211 3.111497 4.882946 1.808353 0.000000 3.421213 3.969468 3.041617 6.242099 5.747366 2.884120 7.253505 3.514469 3.936826 2.240114 5.354621 1.091778 2.126853 5.162325 3.229094 7.096148 5.981145 4.565997 8.059739 4.376094 4.158595 2.508015 5.904616 5.511681 0.000000 2.050223 4.192253 4.380804 5.721296 6.421477 5.192000 6.660111 3.897470 3.383405 3.515231 4.413938 2.172614 1.093260 5.599145 5.111613 6.667484 6.203561 6.203043 7.923395 4.948424 3.767674 4.249674 4.585973 4.475588 2.519440 0.000000 6.195822 3.303956 6.493629 5.430762 2.678973 7.304013 4.109729 4.580172 5.618768 5.356188 5.500131 6.138385 6.442157 2.147420 7.341756 4.705905 1.100437 8.563135 5.266307 4.603665 6.524542 4.929049 6.533327 4.839083 6.721390 7.192039 0.000000 5.249772 2.869281 6.469333 4.373417 2.969503 7.709597 2.706676 4.183737 4.765729 5.295499 4.272409 5.879772 5.805874 2.123087 7.561076 3.608480 1.106118 8.743264 4.542354 4.361564 5.766511 5.229224 5.188866 3.423908 6.643886 6.483788 1.790081 0.000000 4.984687 2.493026 5.987713 5.265013 3.303777 6.757625 4.192082 3.969272 4.808276 4.603989 4.840547 4.982888 5.106746 2.164103 6.876255 4.884969 1.100444 8.231834 5.868644 4.425543 5.834397 4.319723 5.796841 4.054228 5.523388 5.696407 1.812079 1.790126 0.000000 6.062489 6.026161 2.570096 6.160028 6.003202 3.252392 8.024765 4.694468 5.210846 4.053418 6.395984 4.963655 5.830188 6.508946 2.164785 7.110791 7.972861 1.102243 7.133757 4.279286 4.496100 4.323903 6.895207 7.192540 5.259026 6.711939 8.398099 8.558145 8.255901 0.000000 5.748243 6.453455 2.768760 6.776666 7.022263 3.093430 8.735710 5.089725 5.298330 4.166591 6.651876 4.534848 5.292657 7.253728 2.151556 7.914570 8.646994 1.105019 8.209403 5.039084 4.509954 4.628863 6.981101 7.459022 4.637228 5.961558 9.219613 9.219307 8.736329 1.780328 0.000000 6.871222 6.879103 3.328951 7.657611 7.079610 2.640636 9.388003 5.685601 6.317223 4.609780 7.679300 5.222657 6.279933 7.445497 2.149017 8.596973 8.805721 1.099608 8.733691 5.499105 5.707765 4.651654 8.199940 8.374063 5.136755 7.008202 9.189789 9.531829 8.914957 1.806908 1.795288 0.000000 6.109679 5.226025 6.063219 2.473133 4.202268 8.178663 3.316472 4.805308 4.729383 6.148977 3.953113 7.223945 7.151601 4.867891 7.262671 2.166594 5.843225 7.530323 1.099990 4.021442 4.739071 6.606415 4.370151 4.435120 8.250049 8.101057 6.237824 5.524654 6.741195 6.753777 7.832754 8.452370 0.000000 6.157746 4.405661 5.794311 2.921654 2.774840 7.617836 2.932120 4.332895 4.788011 5.633301 4.223445 6.853469 6.998683 3.637193 6.906581 2.125363 4.530974 7.411081 1.106075 3.487730 5.062656 5.810369 4.995482 4.402061 7.801652 8.001767 4.712959 4.365125 5.534468 6.706562 7.926499 8.233742 1.792350 0.000000 6.832440 5.457062 7.219583 3.284009 4.222044 9.192090 2.693692 5.527221 5.592208 6.977967 4.569066 8.016429 7.895674 4.771395 8.438348 2.148419 5.315476 8.919243 1.100930 4.868666 5.914588 7.282053 5.075278 4.626101 9.034088 8.797214 5.554691 4.779029 6.307458 8.208720 9.308373 9.810039 1.811031 1.787601 0.000000 C12H16O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.12419999999986 AuxInfo=1/0/N:19,18,17,12,13,11,16,15,14,10,9,8,7,6,5,1,4,3,2/CRV:4.3,5.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:35OOOOO1O1O1CCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s3s8;s4s9;s10;s1s12;s2s5;s3s6;s4s7;s14;s15;s16;s8;s9;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496756 0.2297004 0.2252360 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= 10731 NPrTT= 55062 LenC2= 9601 LenP2D= 30877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.83D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -991.815711864949 -991.593506616876 0.222205248073 -992.038536200063 -0.445029583187 -992.157844645519 -0.119308445456 -992.239422943918 -0.081578298399 -992.245518897178 -0.006095953260 -992.246587037047 -0.001068139868 -992.246729871228 -0.000142834181 -992.246754492704 -0.000024621476 -992.246758923405 -0.000004430701 -992.247009150876 -0.000250227471 -992.247009346449 -0.000000195573 -992.247009516357 -0.000000169908 -992.247009794420 -0.000000278063 -992.247009834887 -0.000000040468 -992.247009835786 -0.000000000899 -992.247009835839 -0.000000000053 -992.247009835933 -0.000000000093 -992.247009835859 0.000000000073 -992.247009836 19 9.878278571654e+02 -5.424891334689e+03 1.894573509456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922939. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 1.92D+02 5.09D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.53D+02 2.62D+00. 105 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 3.72D-01 4.61D-02. 105 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 1.48D-04 9.02D-04. 75 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.32D-08 8.02D-06. 5 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.11D-12 8.65D-08. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 3.52D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 502 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.064 0.762 147.012 3.841 -0.633 130.202 259.312 12.074 272.923 -7.070 -4.633 236.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2749.700S 2017-07-30T11:34:26.000+02:00 -18.81615 -18.81580 -18.81061 -18.80968 -18.77233 -18.77005 -18.76556 -10.04187 -10.04073 -10.03591 -9.98274 -9.97929 -9.97874 -9.97038 -9.96504 -9.91306 -9.90920 -9.90829 -9.90714 -1.02000 -1.01398 -1.00925 -0.98765 -0.94309 -0.93987 -0.93250 -0.76157 -0.74184 -0.70161 -0.69246 -0.68329 -0.65094 -0.60837 -0.59334 -0.55891 -0.52123 -0.50378 -0.48381 -0.47297 -0.47079 -0.45174 -0.44475 -0.43830 -0.43456 -0.42226 -0.41848 -0.41537 -0.41346 -0.41144 -0.40150 -0.38697 -0.37777 -0.37226 -0.36666 -0.36342 -0.36067 -0.35817 -0.34045 -0.33414 -0.33078 -0.32324 -0.31842 -0.31166 -0.30089 -0.29480 -0.27120 -0.26644 -0.26219 -0.24195 -0.23895 -0.23339 -0.21014 -0.05808 -0.05332 -0.05084 -0.03876 0.01210 0.02776 0.07364 0.08481 0.09556 0.09688 0.10624 0.10702 0.11423 0.12072 0.12214 0.12935 0.13242 0.13623 0.13699 0.14007 0.14892 0.15356 0.15820 0.15872 0.16532 0.16693 0.16996 0.17354 0.18069 0.18726 0.19289 0.19464 0.20154 0.22195 0.23346 0.23975 0.24491 0.25082 0.25524 0.25842 0.25974 0.26620 0.27100 0.28239 0.28882 0.29146 0.30053 0.31121 0.32206 0.33163 0.34805 0.35480 0.35756 0.36998 0.37240 0.38344 0.38823 0.40311 0.40661 0.41236 0.42343 0.44106 0.44653 0.46575 0.46814 0.48428 0.49730 0.50390 0.50835 0.51970 0.52405 0.55250 0.56732 0.58727 0.60831 0.62708 0.64315 0.64585 0.66214 0.67954 0.69633 0.71313 0.75251 0.76023 0.79475 0.80651 0.82144 0.82364 0.83427 0.84219 0.84711 0.86329 0.86918 0.88666 0.90279 0.91252 0.91978 0.93157 0.94406 0.95744 0.97846 0.99444 1.01447 1.03529 1.04500 1.05636 1.07292 1.08690 1.08924 1.09267 1.10864 1.12246 1.13931 1.14891 1.15359 1.18343 1.19877 1.22201 1.23730 1.28421 1.29113 1.30515 1.37656 1.40023 1.63712 1.66079 1.67500 1.72086 1.74503 1.77521 1.78517 22.35002 22.35871 22.37807 22.38665 22.48304 22.55833 22.59894 22.60358 22.61077 22.61752 22.62840 22.67278 41.49140 41.50108 41.51623 41.51825 41.52238 41.52998 41.54744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.237229 -0.271721 -0.275743 -0.270307 -0.263494 -0.249234 -0.262121 -0.149022 -0.065353 -0.076695 -0.359079 -0.208758 -0.132672 0.320439 0.318692 0.327856 -0.767725 -0.756554 -0.759641 0.302203 0.262908 0.279099 0.240739 0.274037 0.249247 0.238257 0.242604 0.284316 0.248981 0.248555 0.249039 0.247754 0.246463 0.280637 0.243524 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O O C C C C C C C C C C C C -0.237229 -0.271721 -0.275743 -0.270307 -0.263494 -0.249234 -0.262121 0.153181 0.197555 0.202404 0.155697 0.040489 0.105585 0.320439 0.318692 0.327856 0.008176 -0.011207 0.010982 0.00000 -5.72937278e-02 -1.84983300e-01 -7.74520518e-01 1.71064066e+02 7.61998421e-01 1.47012290e+02 3.84139018e+00 -6.33117390e-01 1.30201769e+02 -7.0630 -0.0006 -0.0004 -0.0002 5.3039 7.4966 34.2223 38.4787 41.0646 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 34.2028 38.4680 41.0521 52.8097 55.9344 66.0486 81.1478 83.1797 97.7746 105.0630 107.2832 118.7170 137.1387 170.3603 187.2456 212.6596 256.9931 278.5263 288.1425 309.5768 330.0844 379.5161 455.5970 456.6771 486.0946 523.2134 558.6116 560.8827 567.1188 585.5412 607.5004 615.5123 628.8428 658.5796 758.3050 776.5873 795.9263 813.1289 862.3169 866.8599 896.0818 917.9031 932.6123 942.7763 964.0861 985.1954 990.3859 1002.9525 1007.9935 1041.5510 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