Gaussian 09 GINC-KIMIK2033 CBGUSER 000102468 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.0972 0 1 AuxInfo=1/0/N:9,10,7,13,6,8,12,11,5,4,3,1,2/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:29OO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s6;s6;s1s2s8;s3s4;s5s12;s7;s7;s6;s8;s9;s9;s9;s10;s10;s10;s4;s13;s13;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5421.inp" -scrdir="/scratch/" chk=000102468.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 000102468 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 16 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 11 27 11 12 8 12 24 13 28 29 7 9 10 16 8 14 15 11 17 18 19 20 21 22 23 13 25 26 1.3544 0.981 1.2263 1.2291 1.44 1.3902 1.0157 1.4559 1.0193 1.0191 1.5456 1.5334 1.527 1.0974 1.5361 1.0991 1.0985 1.5205 1.0981 1.0951 1.0947 1.0957 1.0927 1.0946 1.0967 1.515 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 12 13 13 28 7 7 7 9 9 10 6 6 6 8 8 14 4 4 4 7 7 11 6 6 6 18 18 19 6 6 6 21 21 22 1 1 2 3 3 4 5 5 5 12 12 25 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 27 12 24 24 28 29 29 9 10 16 10 16 16 8 14 15 14 15 15 7 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 8 8 4 13 13 12 25 26 25 26 26 111.9667 123.4646 117.4919 118.5008 109.8905 109.9236 106.5023 109.2182 113.8452 107.3981 109.4138 108.641 108.1897 117.6925 107.8059 108.4873 108.3309 108.6175 105.2108 112.2661 113.1599 106.0648 112.9445 108.0574 103.5887 110.9563 112.3295 110.1614 108.3074 107.5418 107.3579 113.3863 111.4627 109.2858 109.5588 105.8172 106.9821 122.2787 114.5269 123.1418 124.8695 123.0292 112.0878 108.7495 110.3974 109.4179 108.7258 110.9961 108.5511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 12 12 12 24 24 24 8 8 24 24 28 28 28 29 29 29 9 9 9 10 10 10 16 16 16 7 7 7 10 10 10 16 16 16 7 7 7 9 9 9 16 16 16 6 6 6 14 14 14 15 15 15 4 4 7 7 17 17 3 3 3 4 4 4 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 2 8 7 11 17 7 11 17 3 13 3 13 12 25 26 12 25 26 8 14 15 8 14 15 8 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 11 17 4 11 17 4 11 17 1 2 1 2 1 2 5 25 26 5 25 26 0.9534 178.3929 146.7318 -83.9726 28.9269 -41.8597 87.4359 -159.6647 0.0012 -178.6948 -171.3259 9.9781 58.8562 178.0609 -62.5338 -58.0445 61.1602 -179.4345 -59.0598 178.1457 64.6955 63.5512 -59.2433 -172.6934 -176.7027 60.5028 -52.9474 -53.4388 67.9565 -172.4145 -178.6638 -57.2686 62.3605 63.4191 -175.1856 -55.5566 -79.8616 44.3284 162.3671 42.642 166.832 -75.1293 160.841 -74.969 43.0696 -51.4931 179.0995 65.1224 71.0342 -58.3732 -172.3502 -175.1829 55.4097 -58.5674 -4.1831 173.2315 124.7652 -57.8202 -118.5796 58.835 29.9965 -90.2485 150.4161 -151.2796 88.4754 -30.86 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5750 LenP2D= 19403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.83D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00178 0.00206 0.00326 0.00352 0.00415 0.00495 0.00705 0.01565 0.01868 0.02300 0.03112 0.03456 0.03636 0.03665 0.03924 0.04755 0.04829 0.04920 0.05143 0.05226 0.05427 0.05516 0.05581 0.05726 0.05886 0.06549 0.06883 0.09109 0.10335 0.12767 0.13491 0.15603 0.15739 0.15875 0.15998 0.16004 0.16031 0.16085 0.16120 0.16189 0.16474 0.17368 0.18243 0.19328 0.19655 0.22504 0.22957 0.24178 0.24647 0.26289 0.27163 0.27800 0.28979 0.29365 0.30416 0.31914 0.32641 0.33602 0.33827 0.33904 0.34024 0.34148 0.34180 0.34213 0.34265 0.34331 0.34393 0.34455 0.35531 0.37182 0.41662 0.44045 0.44442 0.44459 0.45213 0.47589 0.50562 0.53186 0.84735 0.95081 RFO step: Lambda=-4.34236330D-08. 1 2 3 0.00130081 0.00000122 0.00000000 0.00000116 0.00000006 0.00000006 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 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 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 2.66028 1.88023 2.35673 2.40097 2.77449 2.61303 1.93215 2.76816 1.93998 1.94110 2.94165 2.92547 2.92595 2.10093 2.96021 2.09563 2.09410 2.88962 2.08752 2.09112 2.08936 2.08927 2.08432 2.09071 2.09010 2.93320 2.09540 2.09200 1.90914 2.13986 2.04383 2.08859 1.96791 1.95083 1.91455 1.96004 1.99239 1.82086 1.93480 1.87850 1.86764 2.03929 1.91293 1.88260 1.89296 1.85893 1.86967 2.00674 1.94105 1.86353 1.87571 1.89957 1.87281 1.94681 1.93775 1.92612 1.89509 1.88145 1.87418 1.94193 1.94802 1.92092 1.89491 1.87346 1.88205 2.12966 1.95564 2.19632 2.14408 2.12828 2.01004 2.00070 1.89973 1.90863 1.87175 1.91959 1.85770 -0.01156 -3.09636 1.93673 -2.20988 -0.17206 -1.36375 0.77283 2.81064 -0.06711 3.11652 -3.04589 0.13774 1.20953 -2.97802 -0.95513 -0.95694 1.13870 -3.12160 -0.96431 -3.12578 1.12746 1.25712 -0.90435 -2.93430 -2.99364 1.12808 -0.90187 -0.87284 1.24334 -2.96382 -3.12466 -1.00848 1.06755 1.12151 -3.04550 -0.96946 -1.28835 0.83136 2.92041 0.94602 3.06573 -1.12841 2.98971 -1.17377 0.91528 -1.27421 2.83762 0.81474 0.89742 -1.27393 2.98637 2.90463 0.73328 -1.28960 -0.41372 2.78727 1.79686 -1.28533 -2.44586 0.75514 0.36092 -1.75018 2.51975 -2.82229 1.34979 -0.66347 0.00006 -0.00001 -0.00007 0.00006 0.00005 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00002 -0.00002 0.00010 0.00000 -0.00010 0.00001 0.00008 0.00003 0.00005 -0.00003 0.00006 0.00009 -0.00006 0.00003 0.00005 -0.00004 -0.00011 0.00005 -0.00001 0.00002 0.00004 0.00000 -0.00003 0.00001 -0.00011 0.00004 0.00000 0.00006 0.00013 -0.00003 -0.00006 -0.00005 -0.00013 -0.00008 -0.00006 0.00001 -0.00005 -0.00007 0.00005 0.00014 0.00012 -0.00008 -0.00007 -0.00010 0.00005 0.00009 -0.00010 0.00015 -0.00013 0.00007 -0.00004 0.00005 0.00008 0.00005 -0.00001 -0.00005 -0.00001 -0.00007 -0.00010 0.00002 0.00000 0.00013 -0.00009 0.00004 0.00005 0.00007 -0.00012 -0.00003 -0.00014 0.00016 -0.00004 0.00006 -0.00006 -0.00006 0.00014 -0.00005 0.00002 -0.00001 0.00007 0.00021 0.00027 0.00032 0.00047 0.00053 0.00017 0.00032 -0.00010 0.00006 0.00183 0.00178 0.00172 0.00208 0.00203 0.00197 -0.00038 -0.00027 -0.00029 -0.00053 -0.00041 -0.00043 -0.00038 -0.00027 -0.00029 -0.00014 -0.00011 -0.00017 -0.00004 -0.00002 -0.00008 -0.00020 -0.00018 -0.00024 -0.00142 -0.00132 -0.00125 -0.00156 -0.00145 -0.00139 -0.00146 -0.00135 -0.00129 0.00010 -0.00008 -0.00016 0.00000 -0.00019 -0.00027 0.00008 -0.00010 -0.00019 0.00072 0.00069 0.00075 0.00071 0.00077 0.00073 0.00094 0.00093 0.00094 0.00079 0.00078 0.00079 0.00013 0.00000 -0.00004 0.00003 0.00010 -0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00006 0.00000 0.00001 -0.00007 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00006 0.00001 0.00000 0.00002 0.00000 0.00006 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00004 -0.00003 -0.00002 0.00006 -0.00001 -0.00004 -0.00002 0.00003 0.00001 -0.00006 0.00009 0.00002 -0.00003 0.00004 -0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00006 0.00000 0.00006 -0.00003 -0.00003 0.00007 -0.00006 0.00001 0.00002 0.00000 0.00005 -0.00001 0.00003 0.00006 -0.00031 -0.00035 -0.00023 -0.00069 -0.00072 -0.00061 -0.00010 -0.00019 0.00029 0.00020 0.00064 0.00061 0.00061 0.00054 0.00051 0.00051 -0.00025 -0.00023 -0.00022 -0.00027 -0.00025 -0.00024 -0.00024 -0.00021 -0.00021 0.00010 0.00006 0.00009 0.00011 0.00007 0.00010 0.00008 0.00003 0.00006 0.00021 0.00023 0.00020 0.00017 0.00019 0.00016 0.00020 0.00022 0.00019 -0.00045 -0.00040 -0.00048 -0.00043 -0.00038 -0.00047 -0.00043 -0.00037 -0.00046 -0.00015 -0.00012 -0.00021 -0.00018 -0.00022 -0.00019 0.00041 0.00043 0.00042 0.00050 0.00052 0.00051 0.00006 -0.00002 -0.00006 0.00013 0.00010 -0.00013 0.00001 0.00005 0.00002 0.00005 0.00001 0.00003 0.00010 -0.00006 -0.00002 0.00005 -0.00003 -0.00018 0.00008 -0.00001 0.00003 0.00005 0.00000 -0.00004 0.00001 -0.00012 0.00005 -0.00001 0.00009 0.00006 -0.00002 -0.00006 -0.00002 -0.00013 -0.00002 -0.00011 0.00003 -0.00006 -0.00008 0.00006 0.00016 0.00009 -0.00004 -0.00011 -0.00012 0.00011 0.00008 -0.00015 0.00013 -0.00011 0.00009 -0.00009 0.00014 0.00010 0.00002 0.00002 -0.00008 -0.00003 -0.00004 -0.00009 0.00001 -0.00001 0.00015 -0.00008 0.00003 -0.00001 0.00007 -0.00006 -0.00006 -0.00017 0.00023 -0.00010 0.00007 -0.00005 -0.00006 0.00019 -0.00006 0.00005 0.00005 -0.00025 -0.00014 0.00004 -0.00036 -0.00026 -0.00008 0.00007 0.00013 0.00019 0.00025 0.00247 0.00238 0.00233 0.00262 0.00254 0.00248 -0.00063 -0.00049 -0.00051 -0.00080 -0.00066 -0.00068 -0.00062 -0.00048 -0.00050 -0.00004 -0.00006 -0.00008 0.00007 0.00005 0.00002 -0.00013 -0.00015 -0.00017 -0.00121 -0.00108 -0.00105 -0.00140 -0.00127 -0.00123 -0.00126 -0.00113 -0.00110 -0.00035 -0.00048 -0.00065 -0.00044 -0.00057 -0.00074 -0.00035 -0.00048 -0.00065 0.00057 0.00057 0.00054 0.00053 0.00055 0.00054 0.00135 0.00136 0.00137 0.00129 0.00130 0.00130 2.66034 1.88021 2.35667 2.40110 2.77459 2.61290 1.93216 2.76822 1.94000 1.94115 2.94166 2.92549 2.92605 2.10087 2.96019 2.09568 2.09407 2.88944 2.08760 2.09111 2.08938 2.08932 2.08432 2.09067 2.09011 2.93308 2.09545 2.09199 1.90923 2.13993 2.04380 2.08853 1.96789 1.95069 1.91452 1.95994 1.99243 1.82080 1.93472 1.87856 1.86781 2.03938 1.91289 1.88249 1.89283 1.85904 1.86976 2.00659 1.94118 1.86342 1.87580 1.89947 1.87295 1.94690 1.93777 1.92615 1.89501 1.88142 1.87414 1.94183 1.94803 1.92092 1.89506 1.87337 1.88207 2.12965 1.95571 2.19626 2.14402 2.12811 2.01027 2.00060 1.89980 1.90858 1.87169 1.91978 1.85765 -0.01151 -3.09631 1.93648 -2.21002 -0.17202 -1.36412 0.77257 2.81056 -0.06705 3.11665 -3.04571 0.13799 1.21200 -2.97563 -0.95280 -0.95432 1.14124 -3.11912 -0.96494 -3.12627 1.12695 1.25632 -0.90501 -2.93498 -2.99425 1.12760 -0.90236 -0.87288 1.24328 -2.96390 -3.12459 -1.00843 1.06758 1.12138 -3.04564 -0.96964 -1.28957 0.83027 2.91936 0.94462 3.06446 -1.12964 2.98844 -1.17490 0.91418 -1.27455 2.83714 0.81409 0.89698 -1.27450 2.98563 2.90429 0.73280 -1.29025 -0.41315 2.78784 1.79740 -1.28479 -2.44531 0.75568 0.36227 -1.74882 2.52111 -2.82100 1.35109 -0.66216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000014 0.005839 0.001301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.973109e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 11 27 11 12 8 12 24 13 28 29 7 9 10 16 8 14 15 11 17 18 19 20 21 22 23 13 25 26 1.4078 0.995 1.2471 1.2705 1.4682 1.3828 1.0225 1.4648 1.0266 1.0272 1.5567 1.5481 1.5483 1.1118 1.5665 1.109 1.1082 1.5291 1.1047 1.1066 1.1056 1.1056 1.103 1.1064 1.106 1.5522 1.1088 1.107 -DE/DX = 0.0001|-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|-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 11 8 8 12 13 13 28 7 7 7 9 9 10 6 6 6 8 8 14 4 4 4 7 7 11 6 6 6 18 18 19 6 6 6 21 21 22 1 1 2 3 3 4 5 5 5 12 12 25 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 27 12 24 24 28 29 29 9 10 16 10 16 16 8 14 15 14 15 15 7 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 8 8 4 13 13 12 25 26 25 26 26 109.3859 122.6052 117.1026 119.6674 112.7531 111.7742 109.6955 112.3022 114.1557 104.3275 110.8558 107.63 107.008 116.8427 109.603 107.8648 108.4584 106.5087 107.1245 114.9777 111.2142 106.7721 107.4702 108.8372 107.304 111.5437 111.0248 110.3587 108.5805 107.7991 107.3828 111.2643 111.6131 110.0609 108.5702 107.3411 107.8334 122.0207 112.0497 125.8399 122.8466 121.9414 115.1666 114.6316 108.8466 109.3562 107.2431 109.9844 106.4386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 12 12 12 24 24 24 8 8 24 24 28 28 28 29 29 29 9 9 9 10 10 10 16 16 16 7 7 7 10 10 10 16 16 16 7 7 7 9 9 9 16 16 16 6 6 6 14 14 14 15 15 15 4 4 7 7 17 17 3 3 3 4 4 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 2 8 7 11 17 7 11 17 3 13 3 13 12 25 26 12 25 26 8 14 15 8 14 15 8 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 11 17 4 11 17 4 11 17 1 2 1 2 1 2 5 25 26 5 25 -0.6624 -177.4084 110.9664 -126.6167 -9.8586 -78.1372 44.2797 161.0379 -3.8453 178.5634 -174.5168 7.8919 69.301 -170.6277 -54.725 -54.8286 65.2427 -178.8547 -55.2511 -179.094 64.5985 72.0274 -51.8155 -168.123 -171.5227 64.6344 -51.6731 -50.0102 71.2379 -169.8142 -179.0297 -57.7816 61.1663 64.2579 -174.494 -55.5462 -73.8172 47.6332 167.3271 54.2028 175.6533 -64.6529 171.2975 -67.252 52.4418 -73.0068 162.5837 46.6811 51.4185 -72.9911 171.1064 166.4232 42.0136 -73.8889 -23.7046 159.6989 102.9527 -73.6438 -140.1372 43.2663 20.6795 -100.2782 144.3708 -161.7052 77.3372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.0972 AuxInfo=1/0/N:9,10,7,13,6,8,12,11,5,4,3,1,2/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:29OO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s6;s6;s1s2s8;s3s4;s5s12;s7;s7;s6;s8;s9;s9;s9;s10;s10;s10;s4;s13;s13;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260994 0.000000 3.519969 4.381691 0.000000 2.652260 3.620708 2.323161 0.000000 4.798305 6.489403 2.745831 3.599120 0.000000 4.892060 4.523051 4.703911 3.036152 6.280074 0.000000 3.563384 3.048100 4.271335 2.471770 6.053828 1.545630 0.000000 2.419871 2.419576 2.893383 1.440000 4.853459 2.637327 1.536139 0.000000 5.511979 4.902786 4.471156 3.554762 6.383970 1.533384 2.510082 3.092333 0.000000 5.186416 5.446884 4.680104 2.892160 5.584755 1.527047 2.574721 3.222548 2.497949 0.000000 1.354371 1.226308 3.479073 2.471355 5.367190 3.971374 2.548045 1.520452 4.476705 4.613381 0.000000 3.212767 4.397328 1.229060 1.390234 2.415108 4.095017 3.728227 2.492824 4.210972 3.797597 3.290066 0.000000 4.219597 5.754164 2.415714 2.410801 1.455880 4.911817 4.798363 3.790776 5.158919 4.141833 4.575246 1.515001 0.000000 3.518382 3.302499 4.908299 2.802350 6.335949 2.153133 1.099108 2.151690 3.451901 2.792181 2.764107 4.181859 5.055632 0.000000 3.974537 2.773915 4.886237 3.397260 6.941812 2.161598 1.098520 2.154976 2.765164 3.497058 2.745449 4.556635 5.761410 1.745953 0.000000 5.663949 5.076459 5.790015 4.046731 7.331532 1.097446 2.146566 3.533685 2.152075 2.140687 4.693820 5.172115 5.937499 2.448701 2.409372 0.000000 3.065045 2.656369 2.527982 2.038269 4.948398 2.914421 2.147381 1.098089 2.786198 3.657623 2.074154 2.572698 4.024429 3.045606 2.449616 3.849255 0.000000 5.673931 4.626225 4.889929 4.145348 7.099852 2.179836 2.705785 3.326398 1.095105 3.461604 4.477424 4.821992 5.953537 3.711313 2.510107 2.520899 2.856632 0.000000 5.176300 4.823070 3.532730 3.076529 5.503316 2.196645 2.844000 2.849403 1.094732 2.749328 4.265681 3.412307 4.390723 3.834195 3.253647 3.081529 2.326285 1.775062 0.000000 6.549214 5.992167 5.257526 4.417617 6.952709 2.170216 3.466886 4.137719 1.095653 2.758135 5.555398 4.971181 5.719090 4.289501 3.721256 2.458679 3.841875 1.767197 1.764816 0.000000 5.046932 5.556299 3.899274 2.470998 4.646134 2.202388 3.031615 3.161382 2.658309 1.092704 4.605291 3.022551 3.235790 3.412005 4.003697 3.061675 3.440610 3.699041 2.460239 2.937896 0.000000 4.936598 5.454038 5.034534 2.936749 5.625845 2.180156 2.736894 3.385073 3.455155 1.094559 4.558721 3.992639 4.177059 2.516132 3.730491 2.593700 4.093050 4.313385 3.701095 3.806544 1.786858 0.000000 6.282138 6.458909 5.578500 3.952789 6.335853 2.154305 3.490048 4.275403 2.854772 1.096749 5.681624 4.732763 4.913660 3.682499 4.276526 2.358595 4.610080 3.836350 3.254886 2.680565 1.746473 1.761295 0.000000 2.961397 4.155273 3.199505 1.015667 3.808584 3.117081 2.670107 2.110802 3.980545 2.623705 2.989570 2.076505 2.505025 2.629323 3.712557 4.001437 2.933307 4.676343 3.682550 4.736030 2.357634 2.317835 3.659081 0.000000 5.109427 6.411312 2.928654 2.893030 2.104061 4.772985 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2.601100 2.041872 6.751414 7.121885 7.559181 4.931680 6.995314 5.358446 6.872630 4.903097 6.118132 6.618688 4.366431 2.407012 2.941995 5.886200 1.633250 0.000000 0.8175608 0.6141152 0.4136828 -10.04109 -9.99659 -9.96023 -9.92891 -9.91364 -9.91060 -9.88806 -9.88340 -1.04564 -0.97343 -0.95546 -0.86546 -0.81355 -0.75155 -0.70801 -0.63718 -0.62541 -0.62377 -0.57411 -0.54660 -0.51714 -0.48702 -0.45878 -0.44789 -0.44135 -0.42245 -0.41579 -0.40655 -0.39634 -0.39273 -0.37927 -0.36933 -0.35655 -0.34784 -0.34516 -0.34000 -0.32714 -0.31914 -0.29837 -0.29695 -0.29090 -0.28349 -0.25503 -0.21946 -0.21427 -0.18007 -0.04982 -0.02301 0.02787 0.04727 0.06837 0.07996 0.09357 0.09516 0.11645 0.12364 0.13235 0.13455 0.13835 0.14492 0.14663 0.15411 0.16363 0.17661 0.18360 0.18760 0.19102 0.19846 0.20621 0.21794 0.22294 0.23261 0.24568 0.24950 0.26047 0.27160 0.28446 0.29814 0.29966 0.31246 0.32030 0.32727 0.34578 0.35646 0.36636 0.37518 0.38057 0.38721 0.41590 0.43163 0.44260 0.45082 0.46446 0.46935 0.48312 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H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13228 0.85946 0.95179 0.86177 1.17502 1.08633 1.21888 0.38065 0.27810 0.44937 1.13248 0.85919 0.97433 0.84200 1.12025 1.20900 1.06884 0.33135 0.32367 0.35872 1.13245 0.85925 0.97056 0.83784 1.25902 1.08836 1.06039 0.42711 0.37198 0.23088 1.15913 0.83110 0.82154 0.71489 0.98962 1.13959 0.99885 0.13238 0.41304 0.17343 1.15935 0.83107 0.84514 0.74632 1.03116 1.01909 1.02370 0.34298 0.23838 0.25974 1.17431 0.81418 0.72616 0.54006 0.90470 0.84687 0.86987 0.07987 0.04457 0.00058 1.17427 0.81415 0.72344 0.64214 0.86819 0.88579 0.91885 0.15624 0.09461 0.23200 1.17423 0.81409 0.73378 0.56827 0.84409 0.84187 0.96161 0.00865 0.02248 0.16652 1.17422 0.81431 0.72543 0.69358 0.92788 0.92361 0.87281 0.24601 0.22638 0.13036 1.17422 0.81426 0.72617 0.68829 0.90979 0.90951 0.90468 0.19598 0.21685 0.20024 1.17459 0.81383 0.81254 0.19951 0.78152 0.93674 0.74250 0.09993 0.13032 0.15398 1.17452 0.81411 0.79584 0.20307 0.86211 0.78814 0.85434 0.12496 0.10909 0.06601 1.17422 0.81420 0.73134 0.63780 0.81898 0.93481 0.92638 0.10740 0.21162 0.18851 0.51859 0.26699 0.51381 0.23407 0.52110 0.26713 0.50920 0.19659 0.51568 0.26076 0.51600 0.24867 0.51491 0.26641 0.51610 0.24729 0.51803 0.27989 0.51569 0.25794 0.49893 0.20042 0.51539 0.23571 0.51905 0.25880 0.47576 0.13637 0.50903 0.22663 0.50425 0.20905 -1.8211 -0.9782 3.0870 3.7152 -89.2517 -76.7308 -80.5082 11.3833 -1.0055 5.8378 -7.0882 5.4327 1.6554 11.3833 -1.0055 5.8378 -48.7013 39.7805 6.9859 23.9874 19.2355 -13.3928 -3.2284 9.4649 14.5417 4.5850 -2201.3088 -1238.3947 -378.7591 136.0118 -108.6054 81.2253 78.1469 -0.5904 1.1140 -594.5856 -391.4103 -284.8159 37.4815 -19.6663 -14.1218 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 0 172.0972 AuxInfo=1/0/N:9,10,7,13,6,8,12,11,5,4,3,1,2/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:29OO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s6;s6;s1s2s8;s3s4;s5s12;s7;s7;s6;s8;s9;s9;s9;s10;s10;s10;s4;s13;s13;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323552 0.000000 4.647904 4.889299 0.000000 2.647215 3.643975 2.330681 0.000000 5.844650 6.962456 2.878502 3.751028 0.000000 4.807487 4.492657 3.857782 3.311823 6.163570 0.000000 3.346547 3.139230 3.883904 2.559644 6.080233 1.556656 0.000000 2.436440 2.475222 2.869062 1.468195 5.016412 2.660672 1.566477 0.000000 5.519501 4.703595 3.632465 3.933158 6.308280 1.548092 2.578526 3.139078 0.000000 5.341326 5.590574 3.677874 3.297685 5.419147 1.548347 2.606374 3.335709 2.549647 0.000000 1.407758 1.247126 4.067532 2.473574 5.924937 3.920065 2.496050 1.529121 4.378798 4.755534 0.000000 3.847660 4.659192 1.270536 1.382757 2.539752 3.862109 3.580655 2.501100 4.127212 3.527406 3.608856 0.000000 4.645291 5.939184 2.471887 2.479258 1.464850 5.083653 4.847604 3.874090 5.505607 4.372890 4.801858 1.552183 0.000000 3.232160 3.611492 4.518877 2.751515 6.301948 2.193465 1.108957 2.187158 3.530759 2.797855 2.825740 3.931925 4.938539 0.000000 3.581490 2.721824 4.665911 3.450476 7.027910 2.170149 1.108152 2.160648 2.835239 3.525152 2.535963 4.492808 5.836590 1.783670 0.000000 5.448336 5.014056 4.967720 4.283508 7.218583 1.111767 2.125028 3.541072 2.162211 2.154168 4.584684 4.939066 6.098717 2.478794 2.362209 0.000000 3.259029 2.697941 2.391651 2.076517 4.962673 2.815288 2.188971 1.104668 2.701661 3.584863 2.136203 2.541495 4.074166 3.089492 2.571822 3.774787 0.000000 5.540556 4.279611 4.266085 4.430841 7.067015 2.208893 2.776009 3.328053 1.106572 3.522692 4.254397 4.780971 6.257431 3.810368 2.591295 2.546394 2.804510 0.000000 5.351145 4.665687 2.668901 3.497977 5.428414 2.201636 2.934610 2.926694 1.105641 2.792202 4.247217 3.388883 4.785853 3.912859 3.363219 3.093509 2.236026 1.796281 0.000000 6.589988 5.790150 4.302259 4.856787 6.846132 2.193129 3.529171 4.203892 1.105594 2.809164 5.478023 4.892943 6.150897 4.361668 3.776884 2.470779 3.764366 1.787397 1.781900 0.000000 5.218648 5.602331 2.740858 2.807528 4.372815 2.202877 2.990705 3.177911 2.767198 1.102976 4.681320 2.652766 3.443412 3.302237 3.991919 3.084851 3.279395 3.795532 2.552952 3.106731 0.000000 5.184259 5.799073 4.286834 3.368204 5.604222 2.209831 2.798102 3.599958 3.521832 1.106358 4.859997 3.812366 4.404278 2.534356 3.764228 2.558472 4.135686 4.386150 3.797507 3.843018 1.793830 0.000000 6.438028 6.554249 4.387317 4.360950 6.054892 2.189871 3.543173 4.368189 2.833762 1.106032 5.796530 4.418399 5.164219 3.755918 4.322193 2.436962 4.481526 3.846974 3.190375 2.643335 1.779630 1.787968 0.000000 2.312369 3.927454 3.234578 1.022452 4.000424 3.932394 3.008301 2.137479 4.789646 3.801560 2.681319 2.087340 2.605234 2.822306 3.874531 4.775435 2.973715 5.269909 4.463091 5.698699 3.427295 3.570524 4.881949 0.000000 5.148484 6.498042 3.034707 2.863932 2.103499 4.922426 4.889091 4.242230 5.522397 3.923917 5.315143 2.158510 1.108838 4.838595 5.959585 5.845302 4.556001 6.394290 4.937690 6.042482 3.057564 3.807739 4.610178 2.885512 0.000000 4.213407 5.851067 3.292773 2.634404 2.108618 5.639765 5.124247 4.068376 6.209852 5.039357 4.682697 2.193018 1.107038 5.058732 6.063211 6.608112 4.454681 6.868883 5.558622 6.954245 4.241880 4.892760 5.926280 2.370672 1.774769 0.000000 0.994977 2.402247 5.535202 3.630603 6.677779 5.632096 4.115304 3.300446 6.301358 6.271846 1.975252 4.784387 5.537735 3.979486 4.141274 6.188524 4.026614 6.193978 6.171980 7.386951 6.194226 6.097537 7.359431 3.271407 6.082718 5.016478 0.000000 5.804141 6.846516 3.090437 4.023310 1.026596 6.665672 6.432850 5.185612 6.696319 6.113573 5.899049 2.870004 2.088759 6.723828 7.290009 7.752437 5.043544 7.337036 5.752202 7.312555 5.077197 6.347468 6.810551 4.285563 2.981053 2.410954 6.545707 0.000000 6.416148 7.272377 2.680888 4.094322 1.027186 6.007717 6.165905 5.215522 5.973935 5.213580 6.293504 2.750313 2.077790 6.501701 7.107852 7.059534 5.002079 6.785536 5.049848 6.378315 4.118832 5.557379 5.700465 4.532766 2.455749 2.981533 7.290320 1.679223 0.000000 0.7971449 0.5751212 0.3970187 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5711 LenP2D= 19245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.55D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -648.411256772951 -648.314276800652 0.096979972299 -648.661988663235 -0.347711862583 -648.558923885713 0.103064777522 -648.775259406971 -0.216335521257 -648.812452634436 -0.037193227465 -648.813223719903 -0.000771085467 -648.813557795591 -0.000334075688 -648.813572965858 -0.000015170267 -648.813573350877 -0.000000385019 -648.813573347458 0.000000003420 -648.813573672156 -0.000000324699 -648.813573715976 -0.000000043820 -648.813573752731 -0.000000036755 -648.813573754091 -0.000000001360 -648.813573754165 -0.000000000074 -648.813573754205 -0.000000000039 -648.813573754204 0.000000000000 -648.813573754 18 6.465814795954e+02 -3.255630029643e+03 1.090816047320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.16478889e-01 -3.84844755e-01 1.21451652e+00 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 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025571319 -0.007719004 0.019383555 -0.029336687 0.025447706 -0.014599636 0.003400058 0.018727307 -0.048150916 0.009878018 0.002028260 -0.001889276 0.015002751 -0.006437794 0.004353598 0.014472472 0.008355344 -0.013832617 -0.010331840 0.004282217 0.013010656 0.002673292 -0.007486851 -0.010181761 -0.007137081 -0.004973810 -0.002270819 -0.004526073 -0.012404326 0.005515188 -0.002447220 -0.017779981 -0.002950030 -0.029293799 -0.015441661 0.050166071 0.008407446 0.005007460 -0.003399923 -0.000638243 0.002371135 0.008416962 -0.001606999 0.004079417 -0.003641280 -0.006482311 0.001405560 0.002526904 0.000189873 0.000402311 -0.007352321 -0.003989261 0.003604999 -0.005015320 0.006267687 0.001582850 -0.001041100 -0.001034026 -0.006705243 -0.002499507 0.004707962 0.002424769 -0.002495268 0.002291426 0.001586967 0.008296960 -0.002910550 -0.006571724 0.002029587 0.001261595 -0.001381202 0.003170783 0.000798087 -0.008305676 0.000079536 -0.001265673 -0.001357254 0.007418678 -0.001469899 0.011308931 -0.001212653 0.004517414 0.008003379 0.004868244 0.003030264 -0.004054088 -0.008704292 0.050166071 0.011824129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.831750977428 -648.831768044960 -0.000017067531 -648.831768044759 0.000000000200 -648.831768088219 -0.000000043460 -648.831768136438 -0.000000048218 -648.831768137981 -0.000000001543 -648.831768138057 -0.000000000077 -648.831768138100 -0.000000000042 -648.831768138087 0.000000000013 -648.831768138 9 6.457559900304e+02 -3.224366076674e+03 1.075827828081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.830030 -18.783133 -18.739859 -14.034875 -13.976103 -10.052947 -10.001591 -9.966419 -9.938298 -9.911405 -9.908260 -9.879510 -9.875250 -1.033849 -0.954564 -0.951738 -0.857157 -0.805171 -0.741311 -0.700169 -0.633223 -0.614248 -0.609505 -0.569086 -0.541809 -0.507491 -0.487332 -0.457014 -0.435560 -0.429806 -0.426273 -0.417790 -0.397292 -0.392741 -0.379135 -0.377232 -0.367320 -0.355633 -0.348996 -0.344074 -0.327614 -0.319308 -0.317384 -0.294919 -0.287609 -0.285487 -0.277201 -0.257797 -0.221070 -0.213931 -0.182757 -0.067809 -0.029525 0.016775 0.060251 0.063579 0.087608 0.095607 0.099504 0.109615 0.112131 0.132958 0.135510 0.136883 0.142329 0.146435 0.154287 0.161336 0.172241 0.173639 0.184385 0.189965 0.192626 0.197981 0.204744 0.213051 0.224768 0.232590 0.247337 0.266041 0.272567 0.277521 0.292726 0.296698 0.311735 0.318934 0.334259 0.341412 0.350559 0.358066 0.364893 0.372727 0.382398 0.395585 0.417961 0.443349 0.456225 0.461376 0.473061 0.488194 0.491118 0.506872 0.512103 0.518021 0.544924 0.574242 0.593032 0.606205 0.624492 0.632795 0.654750 0.665989 0.698459 0.725597 0.743852 0.763380 0.791185 0.811119 0.822274 0.837315 0.863588 0.882418 0.909692 0.928336 0.944707 0.956555 0.975224 0.986710 1.005486 1.024868 1.049392 1.069528 1.089342 1.108897 1.128714 1.163641 1.170878 1.174654 1.206425 1.237034 1.260092 1.290098 1.312706 1.377942 1.398000 1.500060 1.604308 1.686707 1.750288 22.379466 22.426022 22.525239 22.593799 22.602568 22.640522 22.649998 22.673510 31.455646 31.498111 41.438883 41.520636 41.574182 29.116324 29.116834 29.117601 22.045009 22.049823 15.956572 15.957392 15.957467 15.957879 15.957438 15.960269 15.956894 15.956842 2.507437 2.825079 2.467053 2.097796 1.826771 1.457146 1.541777 1.574008 1.647986 1.342407 1.626617 1.736924 1.356985 1.484437 1.164082 1.779806 1.213739 2.090583 1.493844 1.277476 1.423987 1.269298 1.338548 1.325163 2.115409 1.522294 1.847303 1.085210 1.167779 1.412294 2.128933 1.325660 1.459320 1.328384 2.317330 2.117183 2.320747 1.754860 2.324348 2.104763 1.575781 1.394100 1.228975 1.047406 1.254851 1.230771 1.800128 1.609327 1.257262 1.340057 1.288443 1.567041 1.352749 1.154764 1.480105 1.274253 1.266155 1.298809 1.358716 1.324175 1.475625 1.542280 1.212154 1.624039 1.521440 1.707245 1.650234 1.506041 1.635425 1.741210 1.540546 1.622145 1.571715 1.202850 1.909199 1.698925 1.860561 2.133056 1.884955 2.061118 2.271565 1.993675 2.636652 2.182516 2.358793 2.298181 2.701561 2.139986 2.155234 2.267428 2.482897 2.297082 2.444975 2.438152 2.289053 2.212096 1.990802 2.249628 2.338088 2.333541 2.543893 2.386342 2.777161 2.691838 2.583049 2.810665 2.809015 2.865823 2.866146 2.906605 2.737023 2.833253 3.204740 2.962616 2.887458 3.060731 2.851906 2.867100 2.675101 2.791188 2.703140 2.640418 2.799385 2.756569 2.829000 2.755777 2.772225 2.866452 2.714579 2.944038 2.843236 3.167168 3.712454 4.875195 5.178885 5.152078 57.408378 57.406860 57.414140 57.385228 57.400219 57.395627 57.390815 57.372691 80.073684 80.073716 105.853075 105.842157 105.843351 6.457559900303D+02 PT3165.200S 2017-07-26T23:43:21.000+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 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.393640 -0.219844 -0.237838 -0.373572 -0.496944 -0.001178 -0.509674 -0.135590 -0.734584 -0.739997 0.154539 0.207828 -0.545261 0.214419 0.252119 0.211764 0.294206 0.223565 0.235334 0.218682 0.236612 0.202080 0.226367 0.300645 0.248905 0.222154 0.387863 0.264346 0.286694 0.00000 -10.05295 -10.00159 -9.96642 -9.93830 -9.91140 -9.90826 -9.87951 -9.87525 -1.03385 -0.95456 -0.95174 -0.85716 -0.80517 -0.74131 -0.70017 -0.63322 -0.61425 -0.60951 -0.56909 -0.54181 -0.50749 -0.48733 -0.45701 -0.43556 -0.42981 -0.42627 -0.41779 -0.39729 -0.39274 -0.37913 -0.37723 -0.36732 -0.35563 -0.34900 -0.34407 -0.32761 -0.31931 -0.31738 -0.29492 -0.28761 -0.28549 -0.27720 -0.25780 -0.22107 -0.21393 -0.18276 -0.06781 -0.02953 0.01677 0.06025 0.06358 0.08761 0.09561 0.09950 0.10962 0.11213 0.13296 0.13551 0.13688 0.14233 0.14644 0.15429 0.16134 0.17224 0.17364 0.18438 0.18996 0.19263 0.19798 0.20474 0.21305 0.22477 0.23259 0.24734 0.26604 0.27257 0.27752 0.29273 0.29670 0.31173 0.31893 0.33426 0.34141 0.35056 0.35807 0.36489 0.37273 0.38240 0.39559 0.41796 0.44335 0.45623 0.46138 0.47306 0.48819 0.49112 0.50687 0.51210 0.51802 0.54492 0.57424 0.59303 0.60621 0.62449 0.63279 0.65475 0.66599 0.69846 0.72560 0.74385 0.76338 0.79118 0.81112 0.82227 0.83732 0.86359 0.88242 0.90969 0.92834 0.94471 0.95655 0.97522 0.98671 1.00549 1.02487 1.04939 1.06953 1.08934 1.10890 1.12871 1.16364 1.17088 1.17465 1.20643 1.23703 1.26009 1.29010 1.31271 1.37794 1.39800 1.50006 1.60431 1.68671 1.75029 22.37947 22.42602 22.52524 22.59380 22.60257 22.64052 22.65000 22.67351 31.45565 31.49811 41.43888 41.52064 41.57418 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13236 0.85940 0.95252 0.88454 1.23042 1.06429 1.15222 0.47243 0.29339 0.39893 1.13255 0.85913 0.97938 0.85014 1.04334 1.21065 1.11908 0.32249 0.34651 0.35081 1.13251 0.85919 0.97026 0.86670 1.26230 1.08235 1.03359 0.44148 0.39722 0.24201 1.15915 0.83114 0.82156 0.72077 0.98760 1.11882 1.01081 0.15967 0.37079 0.19468 1.15933 0.83116 0.84072 0.74082 1.05083 0.97574 1.04497 0.37580 0.19851 0.30312 1.17436 0.81418 0.72542 0.55390 0.89601 0.83813 0.86373 0.09029 0.03952 0.01126 1.17435 0.81414 0.72678 0.64544 0.85553 0.87969 0.90802 0.12074 0.10610 0.19815 1.17430 0.81406 0.73175 0.60944 0.81708 0.84531 0.95602 -0.00673 0.00088 0.18312 1.17424 0.81433 0.72260 0.70880 0.93247 0.91618 0.86003 0.24724 0.22782 0.12789 1.17426 0.81431 0.72409 0.70241 0.90427 0.89509 0.90456 0.19732 0.18624 0.21107 1.17471 0.81381 0.81270 0.25327 0.74984 0.91233 0.75044 0.14322 0.12498 0.11244 1.17460 0.81407 0.79537 0.24953 0.86842 0.75202 0.84502 0.10331 0.12845 0.06092 1.17429 0.81424 0.72828 0.65249 0.82295 0.94376 0.88017 0.11371 0.25313 0.13939 0.51285 0.27887 0.51156 0.25691 0.51657 0.29079 0.50274 0.20409 0.51106 0.27596 0.50778 0.23795 0.51081 0.27715 0.51266 0.24418 0.51183 0.28565 0.51117 0.27628 0.49004 0.18898 0.50966 0.24201 0.51231 0.26634 0.47013 0.14032 0.50227 0.22485 0.49852 0.21148 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 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.440504 -0.214075 -0.287609 -0.374991 -0.520997 -0.006806 -0.428945 -0.125226 -0.731609 -0.713612 0.152267 0.208292 -0.522402 0.208274 0.231522 0.192644 0.293174 0.212975 0.254270 0.212045 0.243155 0.202521 0.212541 0.320984 0.248329 0.221356 0.389546 0.272875 0.290008 0.00000 -2.76244756e-01 4.45220789e-01 1.29307153e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7021 1.1316 3.2867 3.5462 -85.6807 -76.7419 -80.6711 9.2849 -3.5909 5.6798 -4.6495 4.2893 0.3601 9.2849 -3.5909 5.6798 -16.7795 57.6078 1.6052 15.5019 21.3669 -19.1711 7.4254 18.9563 20.9200 -4.5192 -2177.5810 -1296.8807 -426.9663 231.1804 -170.8334 127.6023 56.2371 -38.6323 -62.1322 -617.1579 -388.1674 -302.0973 24.4979 -52.8744 30.3266 0 -648.8317681 3.532E-9 2.929E-5 -3.4567526,3.1890012,0.2677513,6.903086,-2.6697325,4.2227703 C01 [X(C8H16N2O3)] -0.2762448 0.4452208 1.2930715 @ 0.000018130 0.000043062 0.000031258 0.000040506 -0.000036747 0.000033745 -0.000004300 -0.000019106 -0.000056987 0.000032826 -0.000062343 -0.000015198 -0.000009290 -0.000005816 0.000020582 -0.000057841 -0.000018222 0.000018633 0.000019524 0.000016031 -0.000045035 -0.000061516 0.000115224 0.000026411 0.000004346 0.000019556 0.000016607 0.000038804 0.000001831 0.000032419 -0.000057483 -0.000040056 -0.000081752 0.000005125 0.000038006 0.000108129 -0.000001479 -0.000003223 -0.000033565 0.000007422 0.000001777 0.000014580 -0.000001240 -0.000017503 -0.000003751 0.000014275 0.000016051 -0.000006324 0.000004612 -0.000027109 -0.000022738 0.000007624 -0.000003897 -0.000012631 0.000005351 0.000005453 -0.000010882 -0.000006730 -0.000013991 -0.000007339 -0.000009670 -0.000011531 -0.000010270 -0.000007410 0.000001757 -0.000011318 -0.000001362 -0.000003875 -0.000000764 0.000006285 0.000008644 -0.000000925 0.000000586 -0.000000471 0.000017878 -0.000000168 0.000002897 0.000005670 0.000006071 -0.000009145 0.000002164 0.000007046 0.000002311 0.000003326 -0.000000047 0.000000433 -0.000011922 172.0972 AuxInfo=1/0/N:9,10,7,13,6,8,12,11,5,4,3,1,2/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:29OO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s6;s6;s1s2s8;s3s4;s5s12;s7;s7;s6;s8;s9;s9;s9;s10;s10;s10;s4;s13;s13;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000102468 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:9,10,7,13,6,8,12,11,5,4,3,1,2/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:29OO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s6;s6;s1s2s8;s3s4;s5s12;s7;s7;s6;s8;s9;s9;s9;s10;s10;s10;s4;s13;s13;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26089.inp" -scrdir="/scratch/" chk=000102468-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 000102468 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 16 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000147 0.000055 0.047692 0.015652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.442654e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.9504893497 162 376 162 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 29 29 29 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 0 172.0972 AuxInfo=1/0/N:9,10,7,13,6,8,12,11,5,4,3,1,2/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:29OO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s6;s6;s1s2s8;s3s4;s5s12;s7;s7;s6;s8;s9;s9;s9;s10;s10;s10;s4;s13;s13;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323552 0.000000 4.647904 4.889299 0.000000 2.647215 3.643976 2.330680 0.000000 5.844650 6.962456 2.878502 3.751028 0.000000 4.807487 4.492657 3.857783 3.311823 6.163570 0.000000 3.346546 3.139230 3.883904 2.559644 6.080234 1.556656 0.000000 2.436440 2.475222 2.869062 1.468196 5.016412 2.660671 1.566477 0.000000 5.519501 4.703595 3.632465 3.933158 6.308280 1.548092 2.578527 3.139078 0.000000 5.341325 5.590574 3.677873 3.297684 5.419148 1.548347 2.606374 3.335708 2.549647 0.000000 1.407759 1.247126 4.067532 2.473575 5.924937 3.920065 2.496050 1.529121 4.378798 4.755534 0.000000 3.847660 4.659192 1.270536 1.382756 2.539753 3.862109 3.580655 2.501100 4.127212 3.527405 3.608856 0.000000 4.645291 5.939185 2.471887 2.479258 1.464850 5.083653 4.847604 3.874090 5.505607 4.372889 4.801859 1.552183 0.000000 3.232159 3.611492 4.518876 2.751515 6.301948 2.193464 1.108957 2.187157 3.530759 2.797854 2.825740 3.931925 4.938539 0.000000 3.581490 2.721824 4.665911 3.450476 7.027910 2.170148 1.108151 2.160647 2.835239 3.525152 2.535963 4.492808 5.836589 1.783670 0.000000 5.448335 5.014055 4.967720 4.283508 7.218583 1.111767 2.125028 3.541072 2.162211 2.154169 4.584683 4.939065 6.098717 2.478794 2.362209 0.000000 3.259029 2.697941 2.391651 2.076517 4.962673 2.815288 2.188971 1.104668 2.701662 3.584863 2.136203 2.541495 4.074166 3.089492 2.571822 3.774787 0.000000 5.540556 4.279612 4.266085 4.430841 7.067014 2.208893 2.776009 3.328053 1.106571 3.522692 4.254397 4.780971 6.257430 3.810368 2.591294 2.546393 2.804510 0.000000 5.351145 4.665687 2.668901 3.497977 5.428415 2.201636 2.934611 2.926694 1.105640 2.792202 4.247218 3.388884 4.785854 3.912859 3.363219 3.093508 2.236026 1.796281 0.000000 6.589988 5.790150 4.302259 4.856787 6.846132 2.193129 3.529171 4.203891 1.105594 2.809164 5.478023 4.892942 6.150897 4.361668 3.776883 2.470779 3.764366 1.787397 1.781899 0.000000 5.218648 5.602331 2.740857 2.807528 4.372815 2.202877 2.990706 3.177912 2.767198 1.102976 4.681321 2.652766 3.443412 3.302237 3.991919 3.084852 3.279395 3.795532 2.552953 3.106731 0.000000 5.184258 5.799072 4.286833 3.368204 5.604222 2.209830 2.798101 3.599957 3.521832 1.106358 4.859997 3.812366 4.404278 2.534356 3.764228 2.558472 4.135686 4.386149 3.797508 3.843018 1.793830 0.000000 6.438028 6.554249 4.387316 4.360950 6.054892 2.189871 3.543173 4.368189 2.833762 1.106032 5.796530 4.418398 5.164218 3.755918 4.322192 2.436963 4.481526 3.846974 3.190375 2.643335 1.779630 1.787968 0.000000 2.312369 3.927454 3.234578 1.022452 4.000425 3.932394 3.008301 2.137479 4.789646 3.801559 2.681319 2.087340 2.605234 2.822305 3.874531 4.775435 2.973715 5.269909 4.463091 5.698699 3.427295 3.570523 4.881949 0.000000 5.148484 6.498043 3.034706 2.863932 2.103499 4.922427 4.889091 4.242230 5.522396 3.923916 5.315143 2.158510 1.108838 4.838594 5.959585 5.845302 4.556001 6.394290 4.937690 6.042482 3.057564 3.807739 4.610177 2.885513 0.000000 4.213407 5.851067 3.292773 2.634404 2.108618 5.639765 5.124247 4.068377 6.209852 5.039357 4.682697 2.193019 1.107038 5.058732 6.063211 6.608112 4.454681 6.868883 5.558622 6.954245 4.241880 4.892761 5.926280 2.370673 1.774770 0.000000 0.994977 2.402248 5.535202 3.630604 6.677779 5.632097 4.115304 3.300447 6.301358 6.271846 1.975253 4.784387 5.537736 3.979487 4.141274 6.188525 4.026614 6.193978 6.171981 7.386952 6.194227 6.097538 7.359432 3.271407 6.082718 5.016479 0.000000 5.804140 6.846516 3.090437 4.023309 1.026595 6.665672 6.432849 5.185612 6.696318 6.113573 5.899049 2.870004 2.088759 6.723828 7.290009 7.752436 5.043544 7.337035 5.752202 7.312554 5.077197 6.347468 6.810550 4.285563 2.981053 2.410954 6.545707 0.000000 6.416147 7.272377 2.680887 4.094321 1.027186 6.007717 6.165905 5.215522 5.973935 5.213580 6.293504 2.750313 2.077790 6.501700 7.107852 7.059534 5.002079 6.785536 5.049848 6.378315 4.118832 5.557378 5.700465 4.532767 2.455749 2.981533 7.290320 1.679222 0.000000 C8H16N2O3 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 0 172.0972 AuxInfo=1/0/N:9,10,7,13,6,8,12,11,5,4,3,1,2/E:(1,2)/CRV:7.3,8.3,11.1,13.1/rA:29OO1O1NNCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s6;s6;s1s2s8;s3s4;s5s12;s7;s7;s6;s8;s9;s9;s9;s10;s10;s10;s4;s13;s13;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7971450 0.5751211 0.3970187 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= 6105 NPrTT= 30702 LenC2= 5711 LenP2D= 19245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.55D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -648.432855776357 -648.541815893350 -0.108960116993 -648.598774787190 -0.056958893840 -648.008522030093 0.590252757097 -648.793558123579 -0.785036093486 -648.827219424008 -0.033661300429 -648.831302010888 -0.004082586880 -648.831838279628 -0.000536268740 -648.831863917900 -0.000025638272 -648.831867002655 -0.000003084755 -648.831792004750 0.000074997905 -648.831792224967 -0.000000220217 -648.831792138007 0.000000086960 -648.831792273218 -0.000000135210 -648.831792284135 -0.000000010917 -648.831792284366 -0.000000000231 -648.831792284398 -0.000000000031 -648.831792284419 -0.000000000021 -648.831792284 18 6.457558996621e+02 -3.224365878268e+03 1.075827696972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340011. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.29D-15 1.11D-09 XBig12= 1.27D+02 4.70D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.29D-15 1.11D-09 XBig12= 6.13D+01 2.97D+00. 87 vectors produced by pass 2 Test12= 6.29D-15 1.11D-09 XBig12= 1.31D-01 6.86D-02. 87 vectors produced by pass 3 Test12= 6.29D-15 1.11D-09 XBig12= 7.22D-05 7.55D-04. 45 vectors produced by pass 4 Test12= 6.29D-15 1.11D-09 XBig12= 7.18D-09 9.53D-06. 4 vectors produced by pass 5 Test12= 6.29D-15 1.11D-09 XBig12= 6.65D-13 9.90D-08. 1 vectors produced by pass 6 Test12= 6.29D-15 1.11D-09 XBig12= 2.30D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 398 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.513 3.459 112.803 -2.215 5.997 95.909 188.575 10.005 169.652 -5.609 23.099 184.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1331.900S 2017-07-26T23:49:16.000+02:00 -18.83004 -18.78313 -18.73986 -14.03488 -13.97610 -10.05295 -10.00160 -9.96642 -9.93830 -9.91140 -9.90827 -9.87951 -9.87525 -1.03385 -0.95457 -0.95174 -0.85716 -0.80517 -0.74131 -0.70017 -0.63322 -0.61425 -0.60951 -0.56909 -0.54181 -0.50749 -0.48733 -0.45701 -0.43556 -0.42981 -0.42627 -0.41779 -0.39730 -0.39274 -0.37914 -0.37723 -0.36732 -0.35564 -0.34900 -0.34408 -0.32762 -0.31931 -0.31739 -0.29492 -0.28761 -0.28549 -0.27720 -0.25780 -0.22107 -0.21394 -0.18276 -0.06781 -0.02952 0.01677 0.06025 0.06358 0.08761 0.09560 0.09950 0.10962 0.11213 0.13295 0.13551 0.13688 0.14233 0.14643 0.15429 0.16133 0.17223 0.17363 0.18438 0.18996 0.19261 0.19797 0.20475 0.21305 0.22476 0.23259 0.24730 0.26603 0.27255 0.27750 0.29272 0.29668 0.31171 0.31891 0.33426 0.34141 0.35057 0.35806 0.36489 0.37272 0.38238 0.39557 0.41795 0.44334 0.45621 0.46137 0.47306 0.48819 0.49112 0.50687 0.51209 0.51801 0.54490 0.57424 0.59304 0.60620 0.62448 0.63279 0.65475 0.66599 0.69845 0.72559 0.74384 0.76338 0.79119 0.81112 0.82228 0.83734 0.86359 0.88242 0.90969 0.92835 0.94470 0.95655 0.97522 0.98671 1.00548 1.02487 1.04939 1.06953 1.08934 1.10890 1.12871 1.16363 1.17087 1.17466 1.20642 1.23702 1.26008 1.29010 1.31270 1.37793 1.39800 1.50005 1.60431 1.68669 1.75030 22.37947 22.42602 22.52523 22.59380 22.60257 22.64052 22.65000 22.67350 31.45565 31.49811 41.43888 41.52064 41.57418 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 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.440481 -0.214096 -0.287573 -0.374827 -0.520970 -0.006821 -0.428983 -0.125172 -0.731686 -0.713670 0.152251 0.208117 -0.522430 0.208262 0.231521 0.192675 0.293159 0.212995 0.254283 0.212077 0.243178 0.202542 0.212557 0.320963 0.248342 0.221361 0.389544 0.272874 0.290009 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 O N N C C C C C C C C -0.050937 -0.214096 -0.287573 -0.053864 0.041912 0.185854 0.010800 0.167987 -0.052332 -0.055393 0.152251 0.208117 -0.052727 0.00000 -4.12663145e-01 -5.12991673e-01 -1.23011521e+00 1.21513001e+02 3.45910990e+00 1.12802764e+02 -2.21520788e+00 5.99746758e+00 9.59085335e+01 -8.6160 -5.3895 -0.0005 0.0003 0.0006 13.6178 31.1252 33.7982 40.8415 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 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 30.8995 33.0323 40.7533 62.8424 75.5216 97.6314 120.6120 157.1238 202.2363 219.3300 245.5436 260.9345 274.5217 292.6917 333.4280 350.8090 365.7048 388.5775 510.8286 532.5496 546.2577 584.6104 598.5066 607.2669 670.6284 682.5537 752.2483 789.4550 837.5884 848.4255 892.0199 910.2074 921.3296 952.1978 970.1380 999.8032 1058.2228 1076.7422 1123.2005 1130.5431 1135.1277 1160.0394 1202.5770 1220.0732 1242.8773 1262.8923 1290.4701 1309.6422 1316.1437 1322.1711 1342.7813 1345.0688 1357.2192 1380.9748 1401.0646 1440.3733 1451.4146 1463.1963 1481.9038 1486.5373 1490.7086 1501.5744 1614.3874 1662.9370 1669.3313 2951.0638 2971.0607 2975.4649 2975.7226 2981.2708 3033.4809 3036.4293 3052.8011 3065.2155 3068.8324 3072.2040 3091.9584 3442.5013 3525.4622 3541.2946 3558.5389 4.9753 4.0150 2.8696 5.8558 2.6065 3.1101 4.2640 3.4965 2.6290 1.5909 1.1574 1.2692 1.9094 5.3748 2.8970 3.5796 2.1777 2.2932 2.9107 3.4814 2.8008 1.6634 1.5643 1.8947 2.5043 3.0609 2.2621 3.3898 3.1249 2.3584 1.6107 4.1074 1.2270 1.5979 1.8531 2.3275 2.1357 2.8473 1.7670 2.6201 1.4866 2.2747 1.9426 1.7112 1.4366 1.4223 1.6055 1.3982 1.3968 1.4639 1.4016 1.2920 1.2988 1.2181 1.2098 1.0884 1.1051 1.0468 1.1086 1.0555 1.6433 1.0561 6.4631 1.0819 9.1639 1.0795 1.0366 1.0611 1.0526 1.0464 1.0982 1.1009 1.0864 1.0995 1.0996 1.0996 1.0984 1.0457 1.0643 1.0770 1.0954 0.0028 0.0026 0.0028 0.0136 0.0088 0.0175 0.0365 0.0509 0.0634 0.0451 0.0411 0.0509 0.0848 0.2713 0.1898 0.2596 0.1716 0.2040 0.4475 0.5817 0.4924 0.3350 0.3302 0.4117 0.6636 0.8402 0.7542 1.2448 1.2916 1.0002 0.7551 2.0049 0.6136 0.8536 1.0276 1.3708 1.4091 1.9449 1.3134 1.9731 1.1286 1.8035 1.6553 1.5008 1.3075 1.3365 1.5753 1.4129 1.4256 1.5078 1.4890 1.3772 1.4096 1.3686 1.3992 1.3305 1.3717 1.3204 1.4344 1.3742 2.1516 1.4030 9.9245 1.7627 15.0458 5.5390 5.3910 5.5348 5.4915 5.4798 5.9542 5.9804 5.9655 6.0866 6.1013 6.1150 6.1871 7.3016 7.7934 7.9580 8.1728 1.3827 0.9944 0.3572 7.4902 2.0053 0.7460 0.1428 2.6827 12.2854 51.8711 3.6611 10.1773 26.7414 8.9130 1.8980 13.7641 1.3876 5.2081 11.2873 6.5948 4.3002 82.9670 80.4177 111.5023 55.2989 82.6765 262.6455 9.3272 33.2538 19.4670 13.8760 15.1085 3.9189 2.9044 3.7981 2.1583 64.7568 143.1754 22.4450 8.6995 13.0673 17.5095 5.3287 32.0316 25.8653 30.3106 35.5337 2.7422 8.0052 2.2189 0.8888 3.5019 2.5841 23.2130 22.2241 10.7033 30.4916 4.7587 61.9783 4.2191 143.8918 7.4278 130.7947 34.4478 230.8248 19.9556 38.6304 26.6615 43.5328 30.1395 13.5045 22.2836 15.0375 25.8594 38.8744 37.0931 37.3775 1.6994 32.3090 32.0525 2.8240 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.17 -0.14 0.25 -0.13 0.15 -0.12 0.03 0.01 -0.07 0.01 0.00 -0.06 0.01 -0.07 -0.06 -0.03 0.02 0.02 0.02 0.02 -0.06 0.02 0.02 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