Gaussian 09 GINC-KIMIK2030 CBGUSER 000103735 EM64L-G09RevD.01 29-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 164.11649999999997 0 1 AuxInfo=1/0/N:8,13,6,11,5,12,4,7,3,10,9,2,1/CRV:6.3,10.3,11.3,12.1/rA:33OO1CCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s1s2;s9;s10;s10;s12;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3827.inp" -scrdir="/scratch/" chk=000103735.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 000103735 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 16 16 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 7 9 9 4 5 6 14 7 15 16 8 17 18 19 20 21 22 23 24 25 26 10 11 12 27 28 29 13 30 31 32 33 1.423 1.3649 1.2228 1.5403 1.54 1.5323 1.0986 1.5245 1.0987 1.0969 1.5218 1.0975 1.0962 1.0955 1.0946 1.0951 1.095 1.0952 1.0948 1.0938 1.0945 1.4945 1.4999 1.3458 1.093 1.0957 1.0946 1.4959 1.0891 1.0949 1.0921 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 6 3 3 3 7 7 15 3 3 3 8 8 17 3 3 3 19 19 20 1 1 1 4 4 22 5 5 5 24 24 25 1 1 2 9 9 11 10 10 10 27 27 28 10 10 13 12 12 12 31 31 32 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 9 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26 2 10 10 11 12 12 27 28 29 28 29 29 13 30 30 31 32 33 32 33 33 115.9857 114.3889 111.2455 106.6767 109.7215 107.4953 106.9312 115.4227 108.8732 110.1352 108.3394 109.1393 104.3347 113.6583 108.7821 110.5656 108.0509 109.2051 106.2846 110.4408 111.8782 110.9506 107.4951 107.5814 108.3273 108.5453 108.8241 109.0327 110.6542 110.4313 109.3152 110.01 111.5446 111.0882 107.4808 107.9967 108.584 125.5997 109.7379 124.6619 118.331 115.8665 125.7836 112.8317 110.3989 110.3556 106.3816 108.3248 108.373 127.2358 119.2336 113.5184 109.4441 113.5511 109.8405 107.3022 108.0919 108.4462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 2 2 9 9 9 12 12 12 9 9 11 11 10 10 10 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 7 7 7 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 4 22 23 2 10 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 11 12 11 12 27 28 29 27 28 29 13 30 13 30 31 32 33 31 32 33 -179.9998 59.5072 -59.6535 0.0061 -179.7456 -62.3549 175.5947 61.7647 62.6608 -59.3896 -173.2196 178.9338 56.8834 -56.9466 -58.3451 -178.7634 64.8814 175.8385 55.4202 -60.935 59.9024 -60.5159 -176.8711 170.6975 -69.6072 51.4961 -61.7119 57.9835 179.0868 54.5807 174.2761 -64.6206 -178.9005 -59.5485 61.6253 -56.5647 62.7873 -176.0388 56.4605 175.8125 -63.0137 -173.4842 67.341 -53.9562 -52.6545 -171.8293 66.8734 62.5486 -56.6263 -177.9235 -31.7354 149.755 148.51 -29.9995 -159.2665 -40.3819 79.3976 19.0803 137.9649 -102.2557 -179.1775 -0.534 2.4397 -178.9168 127.7735 7.9103 -113.7054 -50.9356 -170.7987 67.5856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6325 LenP2D= 20663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.61D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00238 0.00311 0.00333 0.00414 0.00491 0.00577 0.00817 0.01375 0.01411 0.01625 0.02195 0.02797 0.03160 0.03369 0.03584 0.04745 0.04777 0.04915 0.05038 0.05409 0.05467 0.05497 0.05545 0.05570 0.05612 0.06296 0.06920 0.07043 0.07305 0.07425 0.08590 0.08698 0.11093 0.12335 0.12479 0.13533 0.15094 0.15980 0.15995 0.16000 0.16000 0.16000 0.16002 0.16003 0.16017 0.16026 0.16035 0.16126 0.16296 0.17495 0.18185 0.21562 0.21907 0.22046 0.24194 0.24582 0.25014 0.25446 0.26243 0.27659 0.28732 0.29130 0.29582 0.30003 0.30702 0.32029 0.32876 0.33370 0.33858 0.33925 0.33985 0.34041 0.34120 0.34125 0.34195 0.34216 0.34236 0.34256 0.34264 0.34270 0.34304 0.34320 0.34358 0.34452 0.34605 0.34765 0.34877 0.35912 0.41005 0.50200 0.56966 0.90237 RFO step: Lambda=-2.96763093D-07. 1 2 3 0.00199015 0.00000241 0.00000000 0.00000204 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 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 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 2.81975 2.65002 2.37966 2.94289 2.93930 2.92827 2.10043 2.89258 2.09244 2.09034 2.91854 2.09538 2.09605 2.08983 2.09088 2.09030 2.08744 2.08797 2.08893 2.08884 2.09148 2.83235 2.86252 2.58689 2.08265 2.08800 2.08758 2.84447 2.07961 2.09388 2.08262 2.09359 2.01773 1.98274 1.95435 1.84782 1.92933 1.86692 1.87546 1.99119 1.90253 1.91683 1.89807 1.89128 1.85932 1.99981 1.88227 1.91293 1.90310 1.91321 1.84599 1.93294 1.94872 1.94301 1.87272 1.88184 1.88156 1.85924 1.89096 1.88576 1.97165 1.96857 1.88451 1.93613 1.95224 1.93745 1.87533 1.88047 1.87913 2.12978 1.94318 2.21022 2.06265 2.02235 2.19817 1.95056 1.93492 1.93436 1.89292 1.89300 1.85483 2.23250 2.02414 2.02654 1.92521 1.98121 1.92409 1.88741 1.85359 1.88740 -3.09554 1.06156 -0.97597 -0.01895 3.11821 -1.04365 3.11435 1.08338 1.15729 -0.96789 -2.99885 -3.08717 1.07083 -0.96014 -0.98690 -3.10940 1.17208 3.08218 0.95967 -1.04203 1.04546 -1.07704 -3.07874 3.00930 -1.18809 0.91577 -1.04412 1.04167 -3.13765 0.98730 3.07309 -1.10623 3.09299 -1.11612 1.02704 -1.06256 1.01151 -3.12852 0.95195 3.02602 -1.11401 -3.05250 1.13708 -0.96226 -0.94143 -3.03504 1.14881 1.07186 -1.02175 -3.12109 0.00073 -3.13636 3.13764 0.00055 3.12816 -1.04099 1.01442 -0.01844 2.09559 -2.13218 3.13578 -0.00410 -0.00091 -3.14078 2.10571 -0.01552 -2.13591 -1.03760 3.12435 1.00396 0.00016 0.00015 -0.00005 -0.00008 -0.00005 -0.00002 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00018 -0.00002 0.00009 -0.00004 0.00003 -0.00001 -0.00006 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00007 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00005 0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00005 -0.00001 -0.00004 0.00002 0.00002 0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00012 0.00011 0.00006 -0.00004 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00011 0.00001 0.00004 -0.00002 -0.00008 0.00005 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 -0.00001 -0.00011 0.00005 -0.00003 0.00005 -0.00001 0.00005 -0.00001 0.00002 -0.00008 0.00000 0.00002 0.00006 -0.00005 0.00004 -0.00003 0.00006 -0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00007 -0.00001 -0.00005 0.00005 0.00008 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00006 0.00004 -0.00010 -0.00003 -0.00007 0.00003 0.00007 -0.00005 0.00005 -0.00011 -0.00001 0.00013 0.00000 -0.00003 0.00003 0.00003 -0.00003 0.00000 -0.00086 -0.00088 -0.00084 -0.00006 -0.00005 -0.00006 -0.00007 -0.00010 -0.00004 -0.00005 -0.00008 0.00003 0.00002 -0.00001 0.00040 0.00033 0.00030 0.00037 0.00030 0.00028 0.00029 0.00022 0.00019 -0.00016 -0.00017 -0.00017 -0.00023 -0.00024 -0.00024 -0.00018 -0.00019 -0.00019 -0.00003 -0.00006 0.00003 -0.00001 -0.00004 0.00004 0.00006 0.00004 0.00012 -0.00010 -0.00013 -0.00009 -0.00004 -0.00007 -0.00003 0.00000 -0.00003 0.00001 0.00018 0.00006 0.00020 0.00007 0.00462 0.00464 0.00468 0.00475 0.00478 0.00481 0.00001 0.00011 -0.00012 -0.00003 0.00206 0.00203 0.00204 0.00196 0.00194 0.00195 0.00047 0.00030 -0.00001 -0.00017 -0.00009 -0.00009 -0.00002 -0.00013 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00006 0.00001 0.00001 -0.00003 -0.00051 -0.00001 0.00017 -0.00008 0.00010 -0.00004 -0.00016 -0.00002 -0.00001 -0.00006 0.00002 -0.00019 -0.00047 -0.00010 0.00026 -0.00007 0.00022 0.00023 -0.00024 0.00005 -0.00012 0.00010 0.00015 0.00009 -0.00009 0.00009 -0.00014 0.00004 0.00006 0.00005 0.00004 0.00000 0.00001 0.00002 -0.00003 -0.00004 -0.00008 -0.00006 -0.00002 -0.00004 0.00010 0.00009 0.00003 -0.00004 0.00003 0.00003 -0.00004 -0.00002 0.00007 -0.00009 0.00001 -0.00011 0.00000 0.00011 0.00020 -0.00015 -0.00015 -0.00016 0.00005 0.00020 0.00013 -0.00014 0.00002 0.00004 0.00005 0.00006 -0.00003 -0.00010 -0.00004 0.00038 0.00050 0.00044 0.00016 -0.00012 0.00027 0.00027 0.00020 -0.00029 -0.00029 -0.00036 0.00009 0.00008 0.00001 -0.00137 -0.00143 -0.00146 -0.00081 -0.00087 -0.00090 -0.00117 -0.00123 -0.00127 0.00048 0.00054 0.00049 -0.00028 -0.00022 -0.00027 0.00008 0.00014 0.00009 0.00135 0.00121 0.00138 0.00133 0.00118 0.00135 0.00157 0.00142 0.00159 -0.00006 -0.00010 -0.00007 0.00002 -0.00001 0.00001 0.00014 0.00010 0.00013 0.00154 0.00210 0.00125 0.00181 -0.00194 -0.00211 -0.00204 -0.00257 -0.00274 -0.00267 -0.00064 -0.00051 -0.00002 0.00010 0.00043 0.00040 0.00037 0.00030 0.00027 0.00024 0.00058 0.00041 0.00005 -0.00021 -0.00012 -0.00009 -0.00003 -0.00016 0.00001 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00005 -0.00007 -0.00001 0.00001 -0.00004 -0.00062 0.00000 0.00021 -0.00010 0.00002 0.00001 -0.00020 -0.00004 -0.00006 -0.00007 0.00005 -0.00019 -0.00058 -0.00005 0.00023 -0.00002 0.00022 0.00028 -0.00025 0.00007 -0.00020 0.00010 0.00016 0.00015 -0.00014 0.00013 -0.00016 0.00010 0.00003 0.00006 0.00003 0.00001 0.00004 0.00002 -0.00003 -0.00007 -0.00015 -0.00007 -0.00007 0.00001 0.00018 0.00008 0.00005 -0.00005 0.00003 0.00005 -0.00004 -0.00004 0.00009 -0.00009 0.00000 -0.00004 0.00004 0.00001 0.00017 -0.00022 -0.00011 -0.00008 0.00000 0.00025 0.00001 -0.00015 0.00014 0.00004 0.00002 0.00009 0.00001 -0.00013 -0.00005 -0.00049 -0.00037 -0.00040 0.00009 -0.00017 0.00021 0.00020 0.00009 -0.00033 -0.00034 -0.00045 0.00012 0.00010 0.00000 -0.00097 -0.00110 -0.00116 -0.00043 -0.00056 -0.00062 -0.00088 -0.00101 -0.00107 0.00032 0.00037 0.00032 -0.00051 -0.00046 -0.00051 -0.00010 -0.00005 -0.00010 0.00132 0.00115 0.00140 0.00132 0.00114 0.00140 0.00163 0.00146 0.00171 -0.00016 -0.00022 -0.00016 -0.00002 -0.00008 -0.00002 0.00013 0.00007 0.00014 0.00172 0.00216 0.00145 0.00189 0.00267 0.00253 0.00263 0.00218 0.00204 0.00214 -0.00063 -0.00041 -0.00014 0.00008 0.00249 0.00243 0.00241 0.00227 0.00221 0.00219 2.82033 2.65043 2.37971 2.94268 2.93918 2.92818 2.10040 2.89242 2.09244 2.09030 2.91852 2.09535 2.09604 2.08982 2.09090 2.09027 2.08740 2.08790 2.08892 2.08884 2.09144 2.83174 2.86251 2.58710 2.08254 2.08802 2.08759 2.84428 2.07958 2.09383 2.08255 2.09364 2.01754 1.98216 1.95430 1.84804 1.92931 1.86713 1.87574 1.99094 1.90259 1.91663 1.89818 1.89145 1.85947 1.99966 1.88240 1.91277 1.90321 1.91325 1.84606 1.93298 1.94873 1.94305 1.87274 1.88180 1.88149 1.85909 1.89090 1.88569 1.97166 1.96875 1.88460 1.93617 1.95219 1.93748 1.87539 1.88043 1.87909 2.12987 1.94309 2.21022 2.06260 2.02239 2.19818 1.95073 1.93471 1.93424 1.89284 1.89301 1.85508 2.23251 2.02399 2.02669 1.92526 1.98122 1.92418 1.88742 1.85345 1.88735 -3.09603 1.06118 -0.97637 -0.01886 3.11804 -1.04344 3.11455 1.08348 1.15696 -0.96823 -2.99930 -3.08706 1.07093 -0.96013 -0.98787 -3.11051 1.17092 3.08174 0.95911 -1.04265 1.04458 -1.07805 -3.07982 3.00962 -1.18772 0.91609 -1.04463 1.04122 -3.13815 0.98720 3.07304 -1.10633 3.09431 -1.11497 1.02844 -1.06124 1.01266 -3.12712 0.95358 3.02748 -1.11229 -3.05266 1.13685 -0.96242 -0.94145 -3.03512 1.14879 1.07199 -1.02168 -3.12095 0.00245 -3.13419 3.13908 0.00244 3.13083 -1.03846 1.01705 -0.01626 2.09763 -2.13004 3.13515 -0.00450 -0.00105 -3.14071 2.10820 -0.01309 -2.13350 -1.03533 3.12656 1.00615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000031 0.008557 0.001990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.405029e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 7 9 9 4 5 6 14 7 15 16 8 17 18 19 20 21 22 23 24 25 26 10 11 12 27 28 29 13 30 31 32 33 1.4921 1.4023 1.2593 1.5573 1.5554 1.5496 1.1115 1.5307 1.1073 1.1062 1.5444 1.1088 1.1092 1.1059 1.1064 1.1061 1.1046 1.1049 1.1054 1.1054 1.1068 1.4988 1.5148 1.3689 1.1021 1.1049 1.1047 1.5052 1.1005 1.108 1.1021 1.1079 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 7 4 4 4 5 5 6 3 3 3 7 7 15 3 3 3 8 8 17 3 3 3 19 19 20 1 1 1 4 4 22 5 5 5 24 24 25 1 1 2 9 9 11 10 10 10 27 27 28 10 10 13 12 12 12 31 31 32 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 9 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26 2 10 10 11 12 12 27 28 29 28 29 29 13 30 30 31 32 33 32 33 33 115.6074 113.6028 111.9759 105.8722 110.5425 106.9664 107.4558 114.0868 109.0067 109.8264 108.7516 108.3626 106.5313 114.5805 107.8464 109.6028 109.0399 109.6191 105.7675 110.7496 111.6534 111.3264 107.2989 107.8212 107.8052 106.5265 108.3442 108.0464 112.9671 112.7908 107.9746 110.932 111.8553 111.0076 107.4487 107.7428 107.6661 122.0276 111.3358 126.6361 118.1811 115.8723 125.946 111.7589 110.8629 110.8305 108.4564 108.4612 106.2737 127.9128 115.9748 116.1123 110.3065 113.5147 110.242 108.1407 106.2026 108.14 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 9 9 9 7 7 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 2 2 9 9 9 12 12 12 9 9 11 11 10 10 10 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 7 7 7 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 4 22 23 2 10 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 11 12 11 12 27 28 29 27 28 29 13 30 13 30 31 32 33 31 32 -177.3613 60.8228 -55.919 -1.0857 178.6604 -59.7969 178.4392 62.0734 66.308 -55.4559 -171.8217 -176.882 61.3541 -55.0117 -56.5451 -178.1556 67.1552 176.5957 54.9853 -59.7039 59.9006 -61.7098 -176.3991 172.4201 -68.0727 52.47 -59.8237 59.6835 -179.7738 56.5679 176.0751 -63.3822 177.2154 -63.9489 58.8448 -60.8802 57.9555 -179.2508 54.5427 173.3784 -63.8279 -174.8953 65.1498 -55.1335 -53.9399 -173.8948 65.8219 61.4131 -58.5418 -178.8251 0.0418 -179.7001 179.7734 0.0316 179.2304 -59.6445 58.1219 -1.0565 120.0686 -122.165 179.6668 -0.2346 -0.0521 -179.9536 120.6486 -0.8893 -122.3786 -59.4501 179.0121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:8,13,6,11,5,12,4,7,3,10,9,2,1/CRV:6.3,10.3,11.3,12.1/rA:33OO1CCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s1s2;s9;s10;s10;s12;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302490 0.000000 3.803798 5.233227 0.000000 2.393546 4.212807 1.540251 0.000000 4.463426 5.495821 1.540005 2.588999 0.000000 4.378851 5.427288 1.532318 2.535912 2.512413 0.000000 1.423023 2.715224 2.590853 1.524498 3.175422 3.113133 0.000000 4.772286 5.980008 2.562856 3.102253 1.521771 3.892416 3.776259 0.000000 1.364919 1.222819 4.943885 3.663426 5.417875 5.334542 2.364325 5.753122 0.000000 2.339752 2.409908 6.142856 4.714963 6.709945 6.612411 3.664651 6.870975 1.494527 0.000000 2.760964 3.666038 6.329874 4.813441 6.921400 7.065376 4.153556 6.805052 2.571189 1.499922 0.000000 3.502870 2.842704 7.242994 5.873983 7.818938 7.523164 4.712065 8.089898 2.408301 1.345832 2.534114 0.000000 4.828239 4.322190 8.600682 7.173182 9.226805 8.909337 6.121147 9.413397 3.854507 2.546634 3.128560 1.495892 0.000000 4.526441 6.196565 1.098635 2.133209 2.143800 2.129676 3.492994 2.780475 5.774206 6.843719 6.842808 7.994877 9.282365 0.000000 2.598608 4.594404 2.162057 1.098750 3.516377 2.759621 2.141362 4.072027 3.895776 4.745336 4.788063 5.841320 7.040900 2.425120 0.000000 2.609503 4.606828 2.176891 1.096935 2.860570 3.483939 2.150331 2.793163 3.907971 4.759204 4.543413 6.033641 7.243320 2.443934 1.734165 0.000000 5.500664 6.441799 2.159761 3.515671 1.097527 2.696164 4.166692 2.134339 6.439337 7.762745 8.004313 8.839229 10.262425 2.459778 4.309585 3.837750 0.000000 4.244489 4.824190 2.181606 2.891050 1.096232 2.767636 2.912453 2.148263 4.964143 6.352073 6.757511 7.363596 8.816305 3.063612 3.885828 3.290572 1.755287 0.000000 5.451872 6.429095 2.172708 3.484127 2.769848 1.095511 4.151672 4.169421 6.399876 7.698602 8.133249 8.605597 9.999315 2.429494 3.715865 4.313010 2.496329 3.140925 0.000000 4.207573 4.790544 2.189988 2.884093 2.760956 1.094564 2.892839 4.213972 4.923638 6.301596 6.963121 7.095840 8.531220 3.060885 3.246342 3.893441 3.020825 2.564509 1.766119 0.000000 4.396015 5.600458 2.178806 2.727472 3.476080 1.095082 3.363514 4.725201 5.379213 6.521530 6.958262 7.372797 8.681539 2.502776 2.497971 3.718712 3.716721 3.771089 1.767512 1.775130 0.000000 2.056564 2.677091 2.855713 2.168092 3.548370 2.793992 1.094961 4.481164 2.631841 3.996985 4.764744 4.808537 6.248482 3.823746 2.500338 3.065314 4.374592 3.159110 3.840638 2.309604 2.935633 0.000000 2.059367 2.681614 2.868156 2.165478 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13229 0.85934 0.94639 0.87980 1.00311 1.24568 1.21430 0.13258 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0.000000 3.852546 5.250586 0.000000 2.422585 4.226234 1.557310 0.000000 4.463757 5.431035 1.555412 2.604657 0.000000 4.503626 5.544638 1.549575 2.575363 2.551861 0.000000 1.492149 2.729349 2.591124 1.530686 3.138013 3.167326 0.000000 4.707042 5.828426 2.608267 3.124002 1.544424 3.957660 3.718064 0.000000 1.402329 1.259261 5.023237 3.725521 5.423537 5.512315 2.449855 5.664129 0.000000 2.396334 2.466725 6.244767 4.804678 6.723074 6.816275 3.773214 6.777135 1.498818 0.000000 2.724555 3.781166 6.349011 4.802959 7.007413 7.069227 4.212990 6.913099 2.585618 1.514778 0.000000 3.637900 2.856191 7.429991 6.057720 7.790896 7.911613 4.876482 7.853148 2.431267 1.368925 2.569636 0.000000 4.976695 4.352748 8.817729 7.387070 9.210148 9.336772 6.305755 9.172681 3.888682 2.583008 3.183278 1.505231 0.000000 4.567309 6.218563 1.111500 2.146496 2.159567 2.161001 3.501362 2.822521 5.849259 6.942657 6.831439 8.198651 9.522408 0.000000 2.650855 4.636204 2.185049 1.107270 3.544827 2.773779 2.158411 4.126614 3.987845 4.887696 4.688390 6.183341 7.431869 2.470379 0.000000 2.590901 4.580673 2.194845 1.106163 2.873054 3.524197 2.152534 2.803494 3.913815 4.786776 4.578408 6.078564 7.314385 2.439634 1.773883 0.000000 5.522562 6.402549 2.169311 3.536302 1.108825 2.722243 4.145383 2.175330 6.471833 7.801338 8.090748 8.854086 10.288474 2.471268 4.341435 3.853414 0.000000 4.252139 4.745775 2.192536 2.911773 1.109181 2.788343 2.868685 2.183092 4.968750 6.363816 6.882463 7.299451 8.760233 3.083886 3.899736 3.325880 1.768667 0.000000 5.574579 6.532537 2.199643 3.533735 2.804040 1.105892 4.198758 4.237454 6.570642 7.898529 8.151668 8.980103 10.417648 2.481968 3.758833 4.360723 2.512548 3.146363 0.000000 4.323533 4.903792 2.211492 2.913534 2.816920 1.106448 2.933607 4.286773 5.094579 6.489988 6.972082 7.455293 8.919788 3.099574 3.229323 3.934715 3.074369 2.597277 1.781832 0.000000 4.574787 5.797579 2.207136 2.785438 3.524615 1.106137 3.468067 4.799672 5.628250 6.808432 6.931911 7.937173 9.300107 2.535636 2.525413 3.772636 3.748046 3.807929 1.787538 1.787806 0.000000 2.117597 2.691240 2.920874 2.209693 3.577888 2.917359 1.104628 4.486657 2.718109 4.103194 4.715731 5.065882 6.522538 3.907913 2.524625 3.097549 4.425045 3.153827 3.960655 2.399613 3.109601 0.000000 2.113956 2.634254 2.879338 2.207737 2.832977 3.584379 1.104908 3.252259 2.677704 4.062372 4.692569 5.010668 6.465608 3.852529 3.103296 2.553319 3.863634 2.305496 4.471835 3.224796 4.154692 1.787264 0.000000 5.542251 6.358819 3.558796 4.161635 2.197050 4.744051 4.549380 1.105413 6.341342 7.469480 7.715321 8.441171 9.755105 3.800790 5.195673 3.860479 2.487072 2.543528 4.877802 4.953544 5.684090 5.263000 3.883262 0.000000 3.955851 5.117850 2.934062 2.863899 2.208641 4.358040 3.235571 1.105364 4.850139 5.854444 5.973038 6.916753 8.186881 3.278905 3.895970 2.315479 3.108225 2.538991 4.869329 4.577331 5.089533 4.172306 2.717872 1.782283 0.000000 5.240761 6.663664 2.845360 3.413611 2.199029 4.261735 4.358729 1.106765 6.342792 7.345816 7.267976 8.507080 9.767901 2.610004 4.240243 2.930118 2.565634 3.109728 4.443827 4.829485 4.972197 5.156404 4.103253 1.786767 1.785854 0.000000 3.820683 4.629155 7.433824 5.882879 8.088057 8.153434 5.311331 7.926407 3.524262 2.178731 1.102089 2.728300 2.769933 7.877678 5.720701 5.608619 9.175026 7.963938 9.237699 8.056386 7.975915 5.782674 5.759385 8.703836 6.954156 8.249184 0.000000 2.680167 4.082706 5.966476 4.445398 6.518935 6.899827 4.062717 6.217386 2.876939 2.169685 1.104921 3.285580 3.935728 6.359099 4.464115 3.986715 7.609321 6.497014 7.938072 6.910289 6.858944 4.792114 4.434116 7.000783 5.233694 6.498793 1.790663 0.000000 2.659363 4.075136 6.002271 4.458114 6.882777 6.594511 4.054774 6.948614 2.865527 2.169108 1.104698 3.295932 3.956767 6.416580 4.104503 4.366990 7.919969 6.843119 7.680625 6.573886 6.303352 4.438524 4.765885 7.851906 6.116136 7.223111 1.790535 1.767851 0.000000 3.910774 2.424872 7.487488 6.250822 7.719146 7.854422 4.899976 7.884348 2.530581 2.098719 3.523821 1.100484 2.221470 8.359862 6.481690 6.388450 8.739057 7.088244 8.884324 7.262019 7.967137 4.949025 4.886599 8.383410 7.005458 8.649973 3.812292 4.154965 4.161843 0.000000 5.621315 4.809743 9.436945 8.029658 9.900224 9.804151 6.898410 9.993266 4.484247 3.293699 3.940244 2.156638 1.108035 10.174167 7.993373 8.073340 10.953878 9.405525 10.887636 9.326569 9.699819 6.956184 7.122874 10.595313 9.050180 10.611723 3.507208 4.830192 4.513229 2.578549 0.000000 5.108356 4.973647 8.938396 7.438732 9.427723 9.543918 6.541876 9.304193 4.258871 2.787008 2.813883 2.191810 1.102077 9.535687 7.391148 7.263945 10.522174 9.099106 10.636841 9.245907 9.437454 6.856162 6.802279 9.950106 8.295318 9.788383 2.067690 3.539963 3.573030 3.145804 1.789615 0.000000 5.625138 4.801408 9.399832 8.012343 9.632885 9.995711 6.890317 9.483624 4.484673 3.301586 3.957375 2.155704 1.107879 10.125661 8.176818 7.866435 10.711952 9.136429 11.052825 9.548097 10.056078 7.172303 6.889058 9.962972 8.465101 10.119260 3.537537 4.508528 4.860995 2.566028 1.772063 1.789480 0.000000 1.7128849 0.2663466 0.2640510 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= 166 166 166 166 166 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6306 LenP2D= 20516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.54D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.439299147178 -580.478000848375 -0.038701701197 -580.702469197720 -0.224468349345 -579.724731144470 0.977738053249 -580.719812955659 -0.995081811189 -580.826269075383 -0.106456119724 -580.828511278781 -0.002242203398 -580.828679343791 -0.000168065010 -580.828722026286 -0.000042682495 -580.828726790712 -0.000004764426 -580.828902686456 -0.000175895743 -580.828902820818 -0.000000134363 -580.828902776295 0.000000044523 -580.828902881030 -0.000000104735 -580.828902886321 -0.000000005290 -580.828902886444 -0.000000000124 -580.828902886475 -0.000000000031 -580.828902886491 -0.000000000015 -580.828902886 18 5.786413772205e+02 -2.965897150698e+03 1.000093586434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23376174e-01 -3.80621287e-01 6.91897541e-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 8 8 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 1 1 1 1 -0.005522784 -0.015322403 0.018510876 0.012487207 0.030423310 -0.038443467 -0.001461469 0.005609425 -0.004489170 -0.003003514 -0.004252549 0.005695832 0.000008737 -0.001653050 0.003140969 0.002074636 0.001911098 0.002578569 0.032628339 0.006235007 -0.003844299 0.000256858 -0.003306159 -0.004170351 -0.032871774 -0.024257285 0.027788468 0.007784343 -0.004074909 -0.004211751 0.000395494 -0.002526756 0.001289520 -0.016306391 0.006688407 -0.000235320 0.002649673 -0.001577623 0.003643293 0.003593884 -0.004822916 0.005220522 -0.001307567 0.004208777 0.005394587 -0.000412010 -0.007126366 -0.002460894 0.005951715 0.004672232 0.000154779 -0.003863842 0.004903107 -0.005268008 0.006391617 0.002528656 -0.000675245 -0.003330718 0.003646722 -0.005217920 -0.003034356 0.003843416 0.005667932 0.000913764 0.006859613 -0.003768501 0.001301966 0.000973474 -0.008311596 0.003118119 -0.004110330 -0.005522846 -0.006438407 -0.004152713 0.000502318 0.002726986 -0.004151884 0.005667425 -0.007184611 -0.000102641 0.000879267 0.005660010 -0.002886316 -0.000185157 0.004169194 -0.002099005 0.006443078 0.005197891 0.004600631 -0.005104745 -0.005254481 0.005992211 0.001906807 -0.000375513 -0.006160492 0.003269835 -0.006942997 -0.000512692 -0.005844808 0.038443467 0.009274851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -580.841566423347 -580.841873952468 -0.000307529121 -580.841873548589 0.000000403879 -580.841874679490 -0.000001130900 -580.842078487326 -0.000203807837 -580.842077970596 0.000000516731 -580.842078718341 -0.000000747745 -580.842078725587 -0.000000007246 -580.842078740873 -0.000000015286 -580.842078741313 -0.000000000440 -580.842078741348 -0.000000000035 -580.842078741363 -0.000000000014 -580.842078741 12 5.778085097340e+02 -2.945828552277e+03 9.906784909465e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 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 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 -18.794504 -18.744675 -10.014492 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0.486277 0.492840 0.503434 0.522785 0.527622 0.548399 0.593994 0.599077 0.602619 0.668813 0.681909 0.732618 0.774476 0.799883 0.836648 0.874611 0.878972 0.889040 0.906478 0.920261 0.953107 0.955122 0.967855 0.986816 1.000288 1.033739 1.036499 1.045541 1.061576 1.068639 1.087098 1.096935 1.107702 1.117880 1.128136 1.139247 1.160452 1.175366 1.193275 1.211005 1.250546 1.270213 1.305737 1.322315 1.365232 1.380222 1.420627 1.676966 1.774253 22.337438 22.479898 22.537867 22.548911 22.609217 22.613733 22.638751 22.652457 22.661417 22.674678 22.731565 41.528732 41.567471 29.115533 29.117238 15.956765 15.958737 15.955659 15.956198 15.960120 15.956397 15.956987 15.958636 15.955944 15.957034 15.957639 2.475643 2.805117 1.477299 1.401112 1.495484 1.427214 1.427802 1.442816 1.502193 1.377817 1.593602 1.314827 1.584373 1.166742 1.043613 1.318359 1.684308 1.091917 1.045646 1.055356 1.554479 1.058449 1.062175 1.282315 1.268204 1.132556 1.284107 1.186925 1.335207 1.179403 1.200410 1.917870 1.329598 1.298684 1.320052 2.203967 1.370285 2.425443 1.828557 1.927487 1.933516 1.059066 1.096563 1.137690 1.140994 1.070919 1.060986 1.273978 1.078634 1.344714 0.771909 1.144761 1.184075 1.242872 1.067016 1.182588 1.104184 1.169069 1.162802 1.240760 1.209071 1.203137 1.258669 1.522729 1.195212 1.379779 1.256610 1.437468 1.696587 1.429934 1.566203 1.190339 1.286700 1.319280 1.262123 1.439274 1.850496 1.471357 1.435976 1.487017 1.606778 1.579658 2.063750 1.539996 1.783080 1.922728 1.761704 1.644877 1.614226 2.434323 2.188626 1.912867 2.331701 2.419548 1.972719 2.047323 2.426134 1.750093 2.344510 2.222656 1.780907 2.295284 2.797910 1.870007 2.210541 1.861044 2.653297 2.536011 2.532723 2.758552 2.838059 3.052571 2.893264 2.993713 3.114830 3.020618 2.873642 3.066480 3.031540 2.910005 2.511432 2.676501 2.771280 2.725825 2.619903 2.629049 2.679649 2.703895 2.649317 2.652134 2.768702 2.640200 2.585435 2.700717 2.704934 2.680671 2.639110 2.743605 2.784683 2.828265 3.016175 2.805041 5.070771 5.376836 57.410816 57.417197 57.400335 57.402994 57.399434 57.395785 57.392668 57.391146 57.388763 57.369753 57.392373 105.849076 105.840412 5.778085097340D+02 PT1622.900S 2017-07-29T10:25:01.000+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 O O 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 H H H H -0.231718 -0.225734 -0.014034 -0.453089 -0.388615 -0.742838 -0.297066 -0.710671 0.129694 0.233229 -0.778614 -0.251524 -0.743227 0.204930 0.213876 0.226559 0.200366 0.204919 0.216320 0.215564 0.217122 0.235434 0.233738 0.219104 0.220572 0.212531 0.220175 0.236414 0.243774 0.253077 0.233238 0.228850 0.237643 0.00000 -9.91375 -9.90385 -9.89906 -9.89284 -9.89029 -9.88936 -9.88165 -9.88152 -0.99326 -0.91443 -0.74490 -0.73632 -0.68322 -0.66288 -0.64721 -0.60861 -0.58565 -0.55775 -0.52768 -0.48850 -0.46789 -0.44396 -0.43230 -0.40960 -0.39784 -0.39177 -0.38034 -0.37469 -0.37022 -0.36426 -0.35815 -0.35532 -0.34204 -0.34023 -0.33098 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22.61373 22.63875 22.65246 22.66142 22.67468 22.73157 41.52873 41.56747 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 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 -18.79450 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1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85926 0.95014 0.90658 0.97786 1.22645 1.20840 0.17115 0.43538 0.41113 1.13252 0.85918 0.97428 0.85614 1.29737 1.03634 1.04465 0.44846 0.31820 0.29779 1.17437 0.81418 0.72365 0.56233 0.85862 0.86637 0.87275 0.06625 0.01510 0.06067 1.17428 0.81419 0.72250 0.64788 0.85832 0.91258 0.89669 0.06477 0.18579 0.15815 1.17431 0.81427 0.72381 0.62299 0.91287 0.86675 0.86995 0.18840 0.08626 0.11651 1.17426 0.81432 0.72405 0.70444 0.91609 0.87055 0.91539 0.23500 0.14083 0.23677 1.17441 0.81415 0.74658 0.62218 0.70687 0.93348 0.94108 0.01276 0.18472 0.16086 1.17425 0.81437 0.72402 0.68980 0.91769 0.86941 0.91557 0.23481 0.13896 0.22720 1.17464 0.81390 0.80629 0.24890 0.86309 0.78822 0.79171 0.08957 0.13251 0.12020 1.17441 0.81400 0.75545 0.39782 0.88843 0.83188 0.85724 -0.00780 0.06950 -0.00261 1.17419 0.81429 0.72321 0.72221 0.93695 0.90280 0.89198 0.21037 0.19959 0.18754 1.17448 0.81407 0.75804 0.53470 0.90249 0.80859 0.85192 0.00758 0.18983 0.17769 1.17420 0.81435 0.72476 0.71214 0.88169 0.92171 0.92736 0.15434 0.20798 0.21664 0.51688 0.28535 0.51295 0.27628 0.51378 0.26441 0.51431 0.28959 0.51461 0.28720 0.51098 0.27538 0.51143 0.27534 0.51092 0.27447 0.51447 0.24741 0.51446 0.24652 0.51076 0.27199 0.51249 0.26665 0.51045 0.27938 0.51239 0.27994 0.50689 0.25268 0.50686 0.25135 0.50980 0.23696 0.50480 0.25989 0.51183 0.26403 0.50500 0.25997 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 O O 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 H H H H -0.278760 -0.264936 -0.014287 -0.435148 -0.376112 -0.731697 -0.297096 -0.706076 0.170983 0.221692 -0.763141 -0.219396 -0.735163 0.197770 0.210777 0.221815 0.196099 0.198189 0.213643 0.213230 0.214604 0.238116 0.239023 0.217246 0.220862 0.210168 0.207667 0.240425 0.241790 0.253243 0.235304 0.224141 0.235025 0.00000 1.16737210e-02 -5.21924259e-01 5.38115640e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0297 -1.3266 1.3678 1.9056 -65.0491 -83.6725 -83.2828 2.7796 -1.0530 2.1994 12.2857 -6.3377 -5.9480 2.7796 -1.0530 2.1994 -80.8303 -1.4020 -8.7411 -6.2856 -3.7629 -6.9630 -5.3692 -3.3847 0.6298 -0.5681 -4604.8879 -557.8994 -480.7644 -50.7613 46.2390 -47.7706 -12.9525 7.1549 -1.6726 -935.0762 -907.8689 -178.2919 -15.1731 -2.1222 -11.2434 0 -580.8420787 5.976E-9 5.285E-5 9.1340937,-4.7118991,-4.4221947,2.0665514,-0.7828536,1.6351707 C01 [X(C11H20O2)] 0.0116737 -0.5219243 0.5381156 @ -0.000051695 -0.000136861 0.000159717 -0.000035799 -0.000037991 0.000032577 0.000021774 -0.000010089 0.000047424 -0.000025570 0.000017392 -0.000063546 -0.000024478 0.000000802 -0.000010766 -0.000010605 -0.000024885 -0.000037620 0.000207928 0.000069469 -0.000101613 -0.000004270 -0.000020441 0.000028559 -0.000204490 0.000027481 -0.000082084 0.000234823 0.000062405 0.000003699 -0.000020643 0.000047674 0.000054909 -0.000136275 0.000007453 -0.000033371 0.000064919 0.000018857 0.000012386 -0.000011623 0.000005186 -0.000017710 0.000004312 0.000003449 0.000006096 0.000032521 0.000012740 -0.000003408 -0.000014004 -0.000017822 -0.000014880 -0.000012031 -0.000020900 0.000005925 -0.000000825 -0.000000275 -0.000020012 0.000002657 -0.000000810 -0.000021482 0.000012604 0.000012125 -0.000033837 0.000009727 -0.000017352 -0.000006741 -0.000015791 -0.000016996 0.000021619 -0.000006329 -0.000028616 0.000009537 -0.000010241 -0.000011284 0.000017152 -0.000014619 -0.000003169 -0.000007668 0.000047162 0.000009827 0.000017509 -0.000007806 -0.000016371 -0.000011859 -0.000012621 0.000042340 -0.000002346 -0.000002660 0.000003851 0.000027742 0.000003684 -0.000005016 -0.000007687 -0.000007605 0.000038331 0.000008769 -0.000012130 -0.000010504 0.000023014 164.11649999999997 AuxInfo=1/0/N:8,13,6,11,5,12,4,7,3,10,9,2,1/CRV:6.3,10.3,11.3,12.1/rA:33OO1CCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s1s2;s9;s10;s10;s12;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000103735 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:8,13,6,11,5,12,4,7,3,10,9,2,1/CRV:6.3,10.3,11.3,12.1/rA:33OO1CCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s1s2;s9;s10;s10;s12;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4463.inp" -scrdir="/scratch/" chk=000103735-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 000103735 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 16 16 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000372 0.000098 0.106347 0.030108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.078488e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 796.4994760260 170 392 170 51 51 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 33 33 33 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 0 164.11649999999997 AuxInfo=1/0/N:8,13,6,11,5,12,4,7,3,10,9,2,1/CRV:6.3,10.3,11.3,12.1/rA:33OO1CCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s1s2;s9;s10;s10;s12;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329222 0.000000 3.852546 5.250586 0.000000 2.422585 4.226234 1.557309 0.000000 4.463757 5.431035 1.555412 2.604656 0.000000 4.503626 5.544637 1.549575 2.575362 2.551861 0.000000 1.492149 2.729349 2.591123 1.530686 3.138013 3.167325 0.000000 4.707042 5.828425 2.608267 3.124002 1.544424 3.957660 3.718064 0.000000 1.402330 1.259261 5.023237 3.725522 5.423537 5.512315 2.449855 5.664129 0.000000 2.396334 2.466725 6.244767 4.804678 6.723074 6.816274 3.773214 6.777135 1.498818 0.000000 2.724555 3.781166 6.349011 4.802960 7.007413 7.069227 4.212990 6.913099 2.585618 1.514778 0.000000 3.637900 2.856192 7.429990 6.057721 7.790896 7.911613 4.876482 7.853148 2.431267 1.368925 2.569636 0.000000 4.976695 4.352748 8.817728 7.387070 9.210149 9.336772 6.305756 9.172681 3.888682 2.583008 3.183278 1.505230 0.000000 4.567309 6.218562 1.111500 2.146496 2.159566 2.161001 3.501362 2.822520 5.849260 6.942657 6.831440 8.198651 9.522408 0.000000 2.650855 4.636204 2.185048 1.107270 3.544827 2.773778 2.158411 4.126614 3.987846 4.887696 4.688391 6.183342 7.431870 2.470379 0.000000 2.590901 4.580673 2.194845 1.106163 2.873053 3.524197 2.152535 2.803494 3.913815 4.786776 4.578408 6.078564 7.314386 2.439634 1.773884 0.000000 5.522562 6.402549 2.169311 3.536302 1.108825 2.722243 4.145383 2.175329 6.471833 7.801338 8.090748 8.854086 10.288474 2.471268 4.341435 3.853413 0.000000 4.252139 4.745775 2.192536 2.911773 1.109181 2.788343 2.868685 2.183092 4.968750 6.363816 6.882463 7.299452 8.760233 3.083886 3.899736 3.325880 1.768667 0.000000 5.574579 6.532536 2.199643 3.533734 2.804040 1.105892 4.198757 4.237454 6.570643 7.898529 8.151668 8.980103 10.417648 2.481969 3.758833 4.360723 2.512548 3.146363 0.000000 4.323533 4.903791 2.211492 2.913533 2.816919 1.106448 2.933606 4.286773 5.094579 6.489987 6.972082 7.455293 8.919787 3.099574 3.229322 3.934715 3.074370 2.597277 1.781831 0.000000 4.574788 5.797579 2.207136 2.785438 3.524615 1.106137 3.468067 4.799673 5.628250 6.808432 6.931912 7.937174 9.300107 2.535636 2.525413 3.772637 3.748046 3.807929 1.787538 1.787806 0.000000 2.117597 2.691239 2.920873 2.209693 3.577888 2.917358 1.104628 4.486657 2.718109 4.103194 4.715731 5.065883 6.522539 3.907913 2.524625 3.097550 4.425045 3.153827 3.960655 2.399613 3.109602 0.000000 2.113957 2.634253 2.879338 2.207737 2.832977 3.584379 1.104909 3.252259 2.677704 4.062372 4.692569 5.010669 6.465608 3.852529 3.103297 2.553320 3.863634 2.305497 4.471835 3.224795 4.154692 1.787264 0.000000 5.542251 6.358819 3.558796 4.161634 2.197050 4.744050 4.549379 1.105412 6.341342 7.469480 7.715321 8.441171 9.755105 3.800789 5.195673 3.860478 2.487071 2.543527 4.877801 4.953543 5.684090 5.262999 3.883261 0.000000 3.955850 5.117849 2.934062 2.863899 2.208641 4.358040 3.235571 1.105365 4.850139 5.854443 5.973038 6.916753 8.186880 3.278905 3.895970 2.315478 3.108225 2.538991 4.869329 4.577331 5.089533 4.172306 2.717871 1.782284 0.000000 5.240761 6.663663 2.845360 3.413611 2.199028 4.261734 4.358729 1.106765 6.342793 7.345816 7.267977 8.507080 9.767901 2.610004 4.240243 2.930118 2.565633 3.109727 4.443827 4.829484 4.972197 5.156404 4.103253 1.786766 1.785855 0.000000 3.820683 4.629155 7.433824 5.882880 8.088057 8.153433 5.311332 7.926407 3.524262 2.178730 1.102089 2.728299 2.769933 7.877678 5.720702 5.608619 9.175026 7.963939 9.237699 8.056385 7.975915 5.782674 5.759385 8.703836 6.954155 8.249184 0.000000 2.680167 4.082706 5.966476 4.445399 6.518936 6.899827 4.062717 6.217387 2.876939 2.169684 1.104921 3.285580 3.935728 6.359100 4.464116 3.986716 7.609321 6.497015 7.938072 6.910289 6.858945 4.792115 4.434116 7.000783 5.233693 6.498794 1.790663 0.000000 2.659363 4.075136 6.002271 4.458114 6.882777 6.594511 4.054775 6.948614 2.865527 2.169107 1.104698 3.295932 3.956766 6.416581 4.104504 4.366990 7.919969 6.843119 7.680625 6.573886 6.303353 4.438524 4.765885 7.851906 6.116136 7.223111 1.790535 1.767852 0.000000 3.910774 2.424872 7.487488 6.250822 7.719146 7.854421 4.899976 7.884348 2.530581 2.098719 3.523821 1.100484 2.221470 8.359862 6.481690 6.388450 8.739057 7.088244 8.884324 7.262019 7.967137 4.949024 4.886599 8.383410 7.005457 8.649973 3.812292 4.154965 4.161842 0.000000 5.621316 4.809744 9.436945 8.029659 9.900225 9.804151 6.898411 9.993267 4.484247 3.293699 3.940245 2.156639 1.108035 10.174168 7.993374 8.073341 10.953879 9.405526 10.887636 9.326569 9.699820 6.956184 7.122874 10.595313 9.050180 10.611724 3.507208 4.830192 4.513229 2.578549 0.000000 5.108356 4.973647 8.938396 7.438733 9.427723 9.543918 6.541876 9.304193 4.258871 2.787008 2.813883 2.191809 1.102077 9.535687 7.391149 7.263945 10.522174 9.099106 10.636841 9.245907 9.437455 6.856162 6.802279 9.950106 8.295318 9.788383 2.067689 3.539963 3.573029 3.145804 1.789615 0.000000 5.625138 4.801408 9.399831 8.012343 9.632885 9.995711 6.890318 9.483624 4.484673 3.301586 3.957375 2.155703 1.107879 10.125661 8.176818 7.866435 10.711952 9.136429 11.052825 9.548096 10.056078 7.172303 6.889058 9.962972 8.465101 10.119260 3.537537 4.508527 4.860994 2.566028 1.772062 1.789480 0.000000 C11H20O2 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 0 164.11649999999997 AuxInfo=1/0/N:8,13,6,11,5,12,4,7,3,10,9,2,1/CRV:6.3,10.3,11.3,12.1/rA:33OO1CCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s1s2;s9;s10;s10;s12;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7128849 0.2663465 0.2640510 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= 7021 NPrTT= 34786 LenC2= 6306 LenP2D= 20516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.54D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.472368059569 -580.470601329172 0.001766730397 -580.683025781957 -0.212424452785 -579.943020409556 0.740005372401 -580.778361378896 -0.835340969340 -580.838673677050 -0.060312298155 -580.841701225840 -0.003027548790 -580.841995374299 -0.000294148459 -580.842027323921 -0.000031949622 -580.842030897963 -0.000003574042 -580.841977610213 0.000053287751 -580.841977706380 -0.000000096168 -580.841977697705 0.000000008675 -580.841977817325 -0.000000119620 -580.841977827665 -0.000000010340 -580.841977828346 -0.000000000681 -580.841977828360 -0.000000000014 -580.841977828385 -0.000000000025 -580.841977828 18 5.778090301039e+02 -2.945829106166e+03 9.906786222072e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150016. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 2.27D+02 1.05D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 5.50D+01 2.28D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 9.23D-02 3.96D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 1.73D-05 5.01D-04. 42 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 1.09D-09 4.43D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 1.21D-13 4.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 441 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.566 1.819 103.748 -8.445 5.635 111.984 257.642 -1.108 162.008 -25.342 24.160 204.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1415.400S 2017-07-29T10:31:28.000+02:00 -18.79450 -18.74468 -10.01450 -9.94403 -9.91934 -9.91375 -9.90383 -9.89906 -9.89281 -9.89027 -9.88937 -9.88163 -9.88151 -0.99326 -0.91444 -0.74490 -0.73631 -0.68322 -0.66289 -0.64720 -0.60861 -0.58565 -0.55775 -0.52769 -0.48850 -0.46789 -0.44396 -0.43229 -0.40959 -0.39784 -0.39176 -0.38034 -0.37469 -0.37022 -0.36426 -0.35815 -0.35531 -0.34204 -0.34023 -0.33099 -0.32519 -0.31050 -0.30605 -0.30237 -0.29489 -0.27794 -0.27525 -0.26846 -0.24561 -0.21984 -0.21596 -0.07103 0.03661 0.05232 0.07882 0.09086 0.09124 0.10526 0.11466 0.11608 0.12496 0.13413 0.13596 0.14623 0.14665 0.14994 0.15588 0.15733 0.16171 0.16384 0.17000 0.17577 0.18308 0.19111 0.19449 0.20368 0.20667 0.21140 0.22291 0.22480 0.23683 0.23802 0.24439 0.25386 0.26096 0.26444 0.27122 0.28160 0.28804 0.29871 0.31893 0.32008 0.32517 0.32563 0.33521 0.34885 0.35155 0.36408 0.37540 0.38248 0.39635 0.41706 0.42168 0.42414 0.43988 0.44865 0.45845 0.47006 0.48629 0.49283 0.50346 0.52280 0.52765 0.54844 0.59399 0.59908 0.60262 0.66884 0.68188 0.73263 0.77447 0.79990 0.83665 0.87462 0.87898 0.88905 0.90647 0.92027 0.95311 0.95513 0.96787 0.98682 1.00029 1.03374 1.03651 1.04555 1.06160 1.06864 1.08710 1.09694 1.10769 1.11788 1.12814 1.13926 1.16045 1.17536 1.19328 1.21100 1.25056 1.27021 1.30573 1.32233 1.36522 1.38021 1.42065 1.67696 1.77426 22.33743 22.47991 22.53786 22.54891 22.60922 22.61373 22.63874 22.65247 22.66143 22.67470 22.73156 41.52873 41.56747 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 O O 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 H H H H -0.278707 -0.264907 -0.014133 -0.434466 -0.375881 -0.731822 -0.297481 -0.706167 0.170883 0.221570 -0.763147 -0.219243 -0.735171 0.197663 0.210699 0.221644 0.196039 0.198137 0.213639 0.213241 0.214603 0.238141 0.239045 0.217251 0.220815 0.210159 0.207681 0.240435 0.241804 0.253210 0.235295 0.224143 0.235026 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.278707 -0.264907 0.183530 -0.002122 0.018295 -0.090339 0.179705 -0.057942 0.170883 0.221570 -0.073226 0.033966 -0.040706 0.00000 6.67077030e-04 3.86093370e-01 6.42735924e-01 1.77565850e+02 1.81912501e+00 1.03747855e+02 -8.44493947e+00 5.63461403e+00 1.11983964e+02 -30.9485 -8.0677 -0.0008 -0.0008 -0.0005 3.7313 12.4132 20.5831 51.5223 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 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 -12.0926 19.1600 51.2842 67.8339 81.5597 113.5865 124.8556 128.6183 148.5685 153.9873 209.2014 223.0416 230.2571 232.4266 259.8289 307.8450 329.5724 356.1003 401.7575 423.6441 435.4171 472.7648 559.0515 640.9122 697.4859 746.5994 765.8048 791.7716 805.4415 891.0632 894.9233 915.6824 948.5121 959.9175 971.2590 1008.1776 1019.9856 1031.9751 1045.1648 1050.0617 1051.4050 1059.3706 1133.5351 1144.4191 1150.8548 1181.3736 1210.0777 1232.6777 1244.9681 1277.4778 1292.4599 1304.6588 1339.7352 1347.2891 1358.2225 1381.4757 1387.4348 1388.4263 1393.5185 1404.5181 1457.9841 1462.3098 1463.6631 1464.1260 1472.1508 1473.5353 1475.6072 1479.8255 1481.1307 1486.6445 1490.6604 1596.4613 1672.7099 2953.2413 2967.0800 2969.5099 2971.9456 2973.8091 2992.0995 2996.1700 3009.7986 3016.0510 3037.3926 3042.7648 3064.7100 3067.3359 3069.0563 3070.3418 3072.4156 3079.7643 3088.2489 3100.5669 3110.8529 3.4345 3.2954 3.8926 3.6889 3.1202 1.0405 1.3267 1.2357 2.8064 3.1596 1.0828 2.4620 2.2778 1.6196 2.5099 4.0016 3.0289 2.2432 3.9213 2.8736 2.6296 3.7702 2.8274 3.3542 4.4279 2.2294 1.2510 1.7886 2.0327 3.2607 1.2638 2.3380 1.8248 1.3788 1.4777 1.6777 1.7249 1.8080 1.4315 1.6211 2.9892 2.6356 2.0817 1.9584 2.9839 1.9795 1.2198 3.0957 1.2874 1.1594 1.3037 1.3227 1.3415 1.5737 1.4095 1.4456 1.2446 1.2210 1.3315 1.2527 1.0455 1.0597 1.0501 1.0686 1.0544 1.0880 1.0456 1.0691 1.0648 1.0617 1.0736 11.3377 6.3815 1.0805 1.0593 1.0384 1.0373 1.0375 1.0368 1.0624 1.0644 1.0921 1.0957 1.1009 1.0999 1.0998 1.0994 1.0971 1.0992 1.1066 1.0946 1.0981 1.0925 0.0003 0.0007 0.0060 0.0100 0.0122 0.0079 0.0122 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