Gaussian 09 GINC-KIMIK2064 CBGUSER 000296086 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:15,16,13,11,12,7,10,8,14,5,6,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NC3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;;s2s4s8;s6;s7;s10s11;s1;s3s8;s13;s14;s4;s7;s8;s8;s10;s11;s13;s13;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10044.inp" -scrdir="/scratch/" chk=000296086.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000296086 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 1 1 2 3 4 4 4 5 5 6 7 7 8 8 8 8 10 10 11 11 12 13 13 13 14 15 15 15 16 16 16 6 13 9 14 5 9 17 6 7 10 11 18 9 14 19 20 12 21 12 22 25 15 23 24 16 26 27 28 29 30 31 1.3905 1.4585 1.2172 1.212 1.4268 1.3946 1.0418 1.4235 1.4009 1.3933 1.3995 1.0962 1.5238 1.5144 1.1141 1.1141 1.4002 1.0873 1.3963 1.0897 1.0883 1.5149 1.1071 1.102 1.495 1.0954 1.0973 1.1037 1.1011 1.1021 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 9 4 4 6 1 1 5 5 5 11 9 9 9 14 14 19 2 2 4 6 6 12 7 7 12 10 10 11 1 1 1 15 15 23 3 3 8 13 13 13 26 26 27 14 14 14 29 29 30 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 9 17 17 6 7 7 5 10 10 11 18 18 14 19 20 19 20 20 4 8 8 12 21 21 12 22 22 11 25 25 15 23 24 23 24 24 8 16 16 26 27 28 27 28 28 29 30 31 30 31 31 116.0463 125.4066 114.561 119.7409 117.0014 124.3299 118.666 116.2659 122.1207 121.4274 119.7175 120.0319 120.2499 114.7506 109.1267 107.1747 108.9978 111.8005 104.4673 124.2518 121.0961 114.6236 118.9448 120.1223 120.9266 121.0025 119.0993 119.8982 120.2374 119.6233 120.1388 110.7229 100.1827 109.2864 112.7971 112.8543 110.2588 121.3864 122.6809 115.9256 111.6361 111.896 111.4473 107.7394 107.1947 106.652 111.4901 111.3567 112.5121 106.9091 106.9783 107.2879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 6 9 9 17 17 5 5 17 17 4 4 7 7 4 4 6 6 1 1 5 5 5 5 18 18 14 14 19 19 20 20 9 9 19 19 20 20 6 6 21 21 7 7 22 22 1 1 1 23 23 23 24 24 24 3 3 3 8 8 8 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 6 6 13 13 13 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 5 10 15 23 24 6 7 6 7 2 8 2 8 1 10 1 10 11 18 11 18 12 21 12 21 12 22 12 22 2 4 2 4 2 4 3 16 3 16 3 16 11 25 11 25 10 25 10 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 -118.1665 66.7269 71.6427 -169.092 -53.2703 177.4277 -3.1774 3.6806 -176.9246 1.7564 179.8279 175.2053 -6.7232 5.1038 -179.7529 -174.3266 0.8167 179.9277 0.24 -0.6868 179.6254 174.399 -4.6939 -0.4579 -179.5507 0.2234 -179.8192 179.9105 -0.1321 -128.246 53.6155 109.1188 -69.0197 -3.4598 178.4016 -48.4227 132.5192 74.282 -104.7761 -170.7395 10.2024 -0.0267 -179.7539 179.0586 -0.6686 0.1445 179.8703 -179.8126 -0.0868 174.3114 -64.8456 54.4757 62.9626 -176.1943 -56.873 -62.8225 58.0206 177.3419 115.3462 -3.967 -124.4624 -65.6091 175.0777 54.5823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7349 LenP2D= 24306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.47D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00272 0.00422 0.00669 0.00716 0.01335 0.01484 0.01772 0.01831 0.02067 0.02087 0.02106 0.02109 0.02118 0.02126 0.02238 0.02547 0.02661 0.02972 0.03428 0.04514 0.04995 0.05519 0.05803 0.05880 0.06388 0.07307 0.07459 0.10728 0.11821 0.14248 0.14417 0.15228 0.15300 0.15878 0.15980 0.16004 0.16011 0.16061 0.16106 0.16176 0.16268 0.16591 0.20902 0.21873 0.22426 0.22766 0.23242 0.23865 0.24555 0.24990 0.25187 0.25897 0.26725 0.29087 0.30750 0.31792 0.32157 0.32175 0.32701 0.32981 0.33286 0.33425 0.33538 0.33693 0.33825 0.33940 0.34205 0.34298 0.34868 0.35033 0.35145 0.35419 0.37096 0.40997 0.41462 0.41712 0.43265 0.44130 0.45458 0.45734 0.46480 0.47014 0.51821 0.56907 0.79703 0.97259 RFO step: Lambda=-5.39709586D-08. 1 2 0.00074062 0.00000068 0.00000072 0.00000030 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 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 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 2.65758 2.78870 2.39838 2.39133 2.68379 2.60698 1.95746 2.70551 2.67463 2.66363 2.67254 2.06247 2.93178 2.89198 2.09883 2.08084 2.67548 2.06768 2.66565 2.06925 2.06987 2.90015 2.08297 2.09398 2.86689 2.09013 2.08488 2.08499 2.09257 2.07986 2.09072 2.08893 2.22517 2.01896 2.03769 2.02393 2.17757 2.08168 1.98551 2.19335 2.10412 2.09246 2.07157 2.11915 2.04977 1.86524 1.86042 1.86859 1.94286 1.86821 2.19170 2.08189 2.00881 2.08720 2.10773 2.08825 2.10392 2.08193 2.09733 2.09697 2.08436 2.10186 1.95810 1.80474 1.91453 1.93415 1.95508 1.89047 2.11744 2.12512 2.04061 1.91676 1.95286 1.92322 1.88912 1.88997 1.89044 1.91427 1.92975 1.93093 1.90906 1.86074 1.91778 -3.04481 0.11889 1.34906 -2.84917 -0.83562 3.13756 -0.00929 0.05435 -3.09250 -0.00725 3.09129 3.07542 -0.10922 0.02164 -3.14080 -3.11500 0.00574 -3.13713 0.00613 -0.00096 -3.14088 3.11125 -0.02833 -0.00684 3.13676 -0.00267 -3.14092 3.13721 -0.00105 -2.49267 0.68906 1.69269 -1.40876 -0.30046 2.88127 -0.79200 2.35631 1.30406 -1.83081 -2.94288 0.20544 0.00318 -3.14056 -3.14040 -0.00095 0.00158 -3.13785 3.13980 0.00038 3.07521 -1.10969 0.99466 1.06771 -3.11718 -1.01283 -1.04575 1.05254 -3.12630 2.01310 -0.09360 -2.22228 -1.13525 3.04124 0.91255 0.00006 0.00009 0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00020 0.00025 0.00005 -0.00004 0.00002 0.00000 -0.00001 -0.00010 0.00009 0.00004 -0.00005 -0.00001 -0.00004 0.00002 -0.00002 0.00001 -0.00004 -0.00002 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00005 -0.00003 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00008 0.00007 -0.00005 -0.00002 0.00000 0.00002 -0.00002 -0.00008 0.00002 0.00006 -0.00002 -0.00006 0.00008 -0.00008 0.00013 -0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00002 -0.00004 0.00000 0.00004 0.00002 0.00006 -0.00008 0.00000 0.00007 -0.00007 -0.00027 -0.00007 -0.00003 0.00012 0.00017 0.00007 -0.00002 -0.00004 0.00006 0.00016 -0.00008 -0.00014 0.00002 0.00005 -0.00001 0.00011 -0.00004 0.00009 -0.00012 -0.00002 -0.00002 -0.00040 -0.00048 0.00082 0.00078 0.00081 -0.00023 -0.00015 -0.00018 -0.00011 0.00012 0.00013 0.00008 0.00009 0.00005 0.00013 -0.00002 0.00006 -0.00010 -0.00010 -0.00002 -0.00002 0.00001 -0.00003 -0.00008 -0.00012 0.00001 -0.00001 0.00000 -0.00002 0.00010 0.00010 0.00006 0.00005 0.00005 0.00005 -0.00033 -0.00028 -0.00022 -0.00016 -0.00025 -0.00020 0.00006 0.00000 0.00010 0.00005 -0.00003 0.00003 -0.00001 0.00005 -0.00068 -0.00059 -0.00075 -0.00050 -0.00041 -0.00057 -0.00079 -0.00071 -0.00087 -0.00076 -0.00066 -0.00066 -0.00081 -0.00071 -0.00072 0.00006 0.00019 0.00001 -0.00002 -0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00004 0.00001 -0.00005 0.00004 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00006 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00011 -0.00005 0.00004 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00015 -0.00001 -0.00002 -0.00006 -0.00006 -0.00002 -0.00004 -0.00005 0.00009 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00009 -0.00008 -0.00014 0.00001 0.00008 0.00002 0.00005 -0.00001 -0.00003 0.00000 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 -0.00016 0.00002 0.00012 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2.06987 2.90008 2.08297 2.09393 2.86682 2.09011 2.08488 2.08499 2.09259 2.07988 2.09070 2.08874 2.22520 2.01895 2.03768 2.02395 2.17756 2.08166 1.98542 2.19336 2.10420 2.09243 2.07149 2.11926 2.04984 1.86536 1.86038 1.86853 1.94282 1.86816 2.19164 2.08184 2.00892 2.08715 2.10771 2.08833 2.10395 2.08200 2.09723 2.09697 2.08446 2.10175 1.95792 1.80458 1.91436 1.93429 1.95533 1.89057 2.11746 2.12507 2.04064 1.91693 1.95284 1.92306 1.88912 1.89000 1.89041 1.91422 1.92974 1.93114 1.90885 1.86074 1.91784 -3.04501 0.11831 1.34921 -2.84905 -0.83554 3.13742 -0.00950 0.05411 -3.09280 -0.00721 3.09124 3.07555 -0.10919 0.02134 -3.14075 -3.11525 0.00585 -3.13705 0.00609 -0.00094 -3.14098 3.11155 -0.02815 -0.00695 3.13654 -0.00282 -3.14099 3.13718 -0.00099 -2.49275 0.68907 1.69255 -1.40881 -0.30057 2.88125 -0.79164 2.35662 1.30458 -1.83035 -2.94248 0.20577 0.00316 -3.14055 -3.14031 -0.00083 0.00173 -3.13773 3.13987 0.00041 3.07427 -1.11051 0.99368 1.06700 -3.11779 -1.01360 -1.04686 1.05154 -3.12745 2.01086 -0.09554 -2.22443 -1.13743 3.03936 0.91047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000013 0.004855 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.119542e-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 1 1 2 3 4 4 4 5 5 6 7 7 8 8 8 8 10 10 11 11 12 13 13 13 14 15 15 15 16 16 16 6 13 9 14 5 9 17 6 7 10 11 18 9 14 19 20 12 21 12 22 25 15 23 24 16 26 27 28 29 30 31 1.4063 1.4757 1.2692 1.2654 1.4202 1.3796 1.0358 1.4317 1.4154 1.4095 1.4142 1.0914 1.5514 1.5304 1.1107 1.1011 1.4158 1.0942 1.4106 1.095 1.0953 1.5347 1.1023 1.1081 1.5171 1.1061 1.1033 1.1033 1.1073 1.1006 1.1064 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 5 5 9 4 4 6 1 1 5 5 5 11 9 9 9 14 14 19 2 2 4 6 6 12 7 7 12 10 10 11 1 1 1 15 15 23 3 3 8 13 13 13 26 26 27 14 14 14 29 29 30 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 9 17 17 6 7 7 5 10 10 11 18 18 14 19 20 19 20 20 4 8 8 12 21 21 12 22 22 11 25 25 15 23 24 23 24 24 8 16 16 26 27 28 27 28 28 29 30 31 30 31 31 119.6868 127.4931 115.6778 116.751 115.9624 124.7654 119.2715 113.7612 125.6695 120.5572 119.8891 118.6923 121.4185 117.4431 106.8702 106.5941 107.0622 111.3176 107.0407 125.5754 119.2834 115.0964 119.5879 120.764 119.648 120.5458 119.2859 120.168 120.1474 119.425 120.4275 112.191 103.4038 109.6944 110.8189 112.0178 108.3159 121.3203 121.7604 116.9182 109.8224 111.8906 110.1922 108.2383 108.2873 108.3143 109.6793 110.5667 110.6343 109.3812 106.6124 109.8805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 6 6 6 9 9 17 17 5 5 17 17 4 4 7 7 4 4 6 6 1 1 5 5 5 5 18 18 14 14 19 19 20 20 9 9 19 19 20 20 6 6 21 21 7 7 22 22 1 1 1 23 23 23 24 24 24 3 3 3 8 8 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 6 6 13 13 13 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 5 10 15 23 24 6 7 6 7 2 8 2 8 1 10 1 10 11 18 11 18 12 21 12 21 12 22 12 22 2 4 2 4 2 4 3 16 3 16 3 16 11 25 11 25 10 25 10 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 -174.4547 6.8118 77.2956 -163.2453 -47.8775 179.769 -0.5322 3.1139 -177.1872 -0.4156 177.118 176.2084 -6.258 1.2401 -179.9547 -178.4762 0.3289 -179.7445 0.3513 -0.0549 -179.9592 178.2617 -1.623 -0.3921 179.7232 -0.1528 -179.9617 179.7488 -0.0601 -142.8197 39.4801 96.984 -80.7162 -17.215 165.0848 -45.3785 135.0067 74.7169 -104.8979 -168.6146 11.7706 0.1823 -179.9406 -179.9317 -0.0545 0.0903 -179.7856 179.8975 0.0216 176.1963 -63.5805 56.9899 61.1754 -178.6014 -58.031 -59.9172 60.306 -179.1236 115.3423 -5.3629 -127.3275 -65.0448 174.25 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:15,16,13,11,12,7,10,8,14,5,6,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NC3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;;s2s4s8;s6;s7;s10s11;s1;s3s8;s13;s14;s4;s7;s8;s8;s10;s11;s13;s13;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.937985 0.000000 3.918880 4.090032 0.000000 2.689104 2.310208 2.815201 0.000000 2.389940 2.910723 4.034508 1.426830 0.000000 1.390519 4.314654 4.475029 2.430325 1.423500 0.000000 3.669462 2.834139 5.171394 2.500561 1.400881 2.429408 0.000000 4.803203 2.391495 2.382017 2.457153 3.827628 4.864057 4.532299 0.000000 4.075160 1.217164 2.972084 1.394576 2.507268 3.752577 3.025584 1.523792 0.000000 2.436169 5.305552 5.820853 3.725576 2.456784 1.393261 2.822317 6.182109 4.954157 0.000000 4.163767 4.183545 6.366281 3.759751 2.421717 2.777731 1.399472 5.919986 4.421143 2.424791 0.000000 3.695717 5.243538 6.643040 4.237482 2.813207 2.406285 2.433367 6.622360 5.216270 1.400245 1.396323 0.000000 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0.000000 5.863850 2.482326 3.286856 3.370707 4.633068 5.799827 5.090494 1.114123 2.136778 7.061075 6.488086 7.348896 6.635466 2.188108 6.054791 2.608756 3.667459 4.582213 1.761480 0.000000 2.690128 6.333813 6.389622 4.585054 3.439932 2.154964 3.909517 7.014451 5.888474 1.087295 3.415062 2.169751 3.007798 7.158868 4.041190 8.559271 4.589165 5.005648 7.170785 7.953569 0.000000 5.252918 4.614208 7.266668 4.645960 3.404131 3.867391 2.151541 6.613714 5.090698 3.411061 1.089663 2.157295 6.117594 7.378618 6.321148 8.576622 5.478418 2.481623 7.033554 7.045856 4.315559 0.000000 1.980823 6.547114 4.234189 4.257678 4.259591 3.248174 5.556845 5.870771 5.531927 3.956982 5.987325 5.326841 1.107104 5.360323 2.195485 6.600554 3.448361 6.415758 5.880979 6.971781 3.740713 7.070211 0.000000 2.098388 6.571468 5.134364 4.452281 3.907558 2.647253 4.920323 6.523694 5.793431 2.788922 4.983179 4.091626 1.102017 6.168151 2.192263 7.435272 3.992543 5.909969 6.731929 7.562451 2.386656 6.003419 1.812464 0.000000 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6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85947 0.93557 0.90650 1.33805 0.96622 1.15315 0.48131 0.14637 0.39290 1.13242 0.85926 0.97029 0.83788 1.31136 1.06554 1.04102 0.43036 0.21300 0.35902 1.13243 0.85923 0.97166 0.84422 1.20476 1.17312 1.03555 0.30722 0.30172 0.36887 1.15914 0.83109 0.82183 0.76144 0.96146 1.02657 1.12923 0.10591 0.21982 0.43142 1.17434 0.81399 0.76293 0.31566 0.82062 0.94121 0.83205 -0.07028 -0.06531 0.16872 1.17435 0.81387 0.76683 0.31251 0.94636 0.79323 0.82683 0.01080 -0.01399 0.16983 1.17433 0.81404 0.75128 0.54421 0.94533 0.91075 0.78280 0.06910 0.13345 0.20764 1.17419 0.81408 0.72422 0.70601 0.90593 0.89990 0.91339 0.18504 0.12916 0.20395 1.17446 0.81412 0.78812 0.23545 0.87979 0.86041 0.77690 0.07039 0.06412 0.13741 1.17431 0.81408 0.75036 0.51705 0.91346 0.92335 0.81067 0.09890 0.12224 0.22949 1.17437 0.81410 0.75254 0.53262 0.91127 0.92624 0.78878 -0.01807 0.13201 0.23287 1.17437 0.81414 0.75368 0.51430 0.93500 0.90072 0.79025 0.13381 -0.01278 0.22657 1.17443 0.81415 0.75149 0.59665 0.94441 0.76400 0.87499 0.12908 0.10099 0.13006 1.17461 0.81391 0.80014 0.30140 0.90407 0.86648 0.70569 0.01138 0.04320 0.11040 1.17418 0.81433 0.72463 0.68934 0.90979 0.92760 0.90449 0.16671 0.22399 0.17576 1.17417 0.81427 0.72886 0.71021 0.88404 0.94740 0.92397 0.14803 0.25447 0.21199 0.46830 0.16240 0.50418 0.18943 0.49721 0.23462 0.50240 0.23985 0.51684 0.24150 0.51859 0.25222 0.51508 0.26574 0.51904 0.28022 0.51932 0.25259 0.51140 0.26832 0.51173 0.25656 0.50571 0.21518 0.50321 0.24261 0.50572 0.23707 0.50632 0.24304 1.9960 -2.4508 -0.2097 3.1678 -72.8273 -97.4655 -95.0392 -2.0606 7.1964 0.5563 15.6167 -9.0215 -6.5952 -2.0606 7.1964 0.5563 61.7699 41.5135 -29.0358 -30.5494 1.8371 -12.0264 22.0255 20.0054 -23.1924 3.1849 -2958.1349 -1600.9785 -331.2856 114.2428 -111.6524 168.1329 -7.8812 -185.3532 14.0508 -837.8986 -628.8344 -330.0851 -12.0238 -51.2392 56.1241 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 0 206.1332999999999 AuxInfo=1/0/N:15,16,13,11,12,7,10,8,14,5,6,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NC3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;;s2s4s8;s6;s7;s10s11;s1;s3s8;s13;s14;s4;s7;s8;s8;s10;s11;s13;s13;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.938100 0.000000 3.544675 4.292604 0.000000 2.620249 2.356099 2.805288 0.000000 2.376985 2.983860 4.027034 1.420201 0.000000 1.406333 4.389329 4.343740 2.418059 1.431696 0.000000 3.687308 2.930782 5.263762 2.512481 1.415352 2.456531 0.000000 4.684600 2.438023 2.440640 2.475012 3.850669 4.855091 4.598622 0.000000 3.980803 1.269168 3.066235 1.379555 2.511014 3.742417 3.067721 1.551433 0.000000 2.505258 5.397960 5.728029 3.725115 2.467480 1.409533 2.840421 6.195744 4.964057 0.000000 4.221203 4.297341 6.451477 3.782863 2.449133 2.820221 1.414245 5.996702 4.476393 2.449556 0.000000 3.769615 5.356757 6.648153 4.253593 2.836482 2.441719 2.453090 6.675334 5.256467 1.415803 1.410602 0.000000 1.475717 6.409022 4.492222 4.086902 3.751096 2.492224 4.942777 6.021395 5.435924 2.965769 5.188106 4.379390 0.000000 4.491663 3.707538 1.265437 2.976954 4.356190 5.024341 5.376649 1.530371 2.633900 6.417393 6.696329 7.139970 5.608643 0.000000 2.498762 7.039489 5.008888 4.818506 4.423208 3.212644 5.495966 6.724100 6.119581 3.436680 5.621800 4.742679 1.534692 6.129669 0.000000 5.880930 4.714968 2.433912 4.409141 5.759581 6.443716 6.688286 2.597263 3.867504 7.815418 8.019259 8.513213 6.889471 1.517093 7.232635 0.000000 2.136179 3.241081 1.997943 1.035842 2.089217 2.521449 3.398994 2.552457 2.064598 3.929099 4.537832 4.748969 3.500871 2.545389 4.274492 4.022829 0.000000 4.539178 2.216267 5.462135 2.757130 2.162791 3.440052 1.091410 4.318715 2.782741 3.931707 2.191004 3.449170 5.884484 5.317664 6.438816 6.518541 3.771580 0.000000 4.864279 2.977231 2.830428 2.882377 4.204732 5.119058 4.983173 1.110651 2.154204 6.452870 6.344383 6.974237 6.157253 2.138459 7.069677 3.187931 2.867256 4.743217 0.000000 5.711822 2.508183 3.330957 3.351100 4.632196 5.765437 5.148832 1.101134 2.143643 7.054903 6.562071 7.392611 7.067321 2.186266 7.690151 2.648867 3.580725 4.657881 1.778435 0.000000 2.796730 6.434620 6.261191 4.599465 3.463583 2.182142 3.934542 7.031085 5.905975 1.094170 3.437573 2.175850 2.672315 7.095034 3.013964 8.475191 4.617179 5.025858 7.247960 7.946130 0.000000 5.315580 4.735178 7.397609 4.676549 3.436828 3.915220 2.171214 6.710578 5.162107 3.442733 1.095001 2.177447 6.264852 7.530746 6.645546 8.798408 5.513034 2.518933 7.068682 7.150513 4.342244 0.000000 2.036386 6.785127 4.240317 4.431513 4.405745 3.323405 5.705116 6.007392 5.692012 3.983897 6.104872 5.387198 1.102262 5.436480 2.184657 6.649034 3.651463 6.565672 6.028070 7.084498 3.720426 7.193227 0.000000 2.123147 6.900757 5.434997 4.661091 4.082801 2.711379 5.098432 6.740531 6.028424 2.739513 5.102051 4.107695 1.108089 6.498377 2.204136 7.847022 4.223062 6.108856 6.779286 7.791558 2.176415 6.130315 1.791790 0.000000 4.670174 6.376093 7.700473 5.348550 3.931808 3.431220 3.446811 7.768568 6.338486 2.174393 2.180493 1.095330 5.043767 8.224152 5.282369 9.588937 5.820409 4.359097 8.056579 8.472353 2.495176 2.515610 6.084373 4.608964 0.000000 3.445834 8.128501 5.866054 5.877790 5.480361 4.204299 6.531218 7.720026 7.184254 4.251377 6.553380 5.546467 2.174824 7.043505 1.106052 8.088915 5.280880 7.501955 8.012729 8.704570 3.601138 7.553678 2.531295 2.544179 5.942987 0.000000 2.817325 6.937185 5.548641 4.885526 4.225809 3.026719 5.072383 6.991563 6.175765 2.908059 4.994078 4.047172 2.198872 6.552423 1.103270 7.677114 4.558244 6.048675 7.423423 7.896062 2.477241 5.946783 3.111851 2.576399 4.482205 1.790076 0.000000 2.740973 6.825737 4.387375 4.666066 4.538850 3.581735 5.685165 6.286516 5.848966 4.099496 6.018670 5.342862 2.177510 5.505102 1.103330 6.458178 4.030696 6.514240 6.733217 7.201865 3.899137 7.042620 2.515481 3.112583 5.990928 1.790678 1.788727 0.000000 6.298951 4.562964 3.120690 4.620311 5.881957 6.682573 6.645017 2.901650 3.937862 7.994142 7.964964 8.561083 7.366266 2.158524 7.563975 1.107338 4.422001 6.373370 3.731122 2.654805 8.714970 8.659561 7.264679 8.331397 9.619285 8.469214 7.875444 6.755583 0.000000 6.044127 5.657835 2.572111 5.013578 6.306196 6.786895 7.352564 3.530457 4.711902 8.142207 8.619962 8.968352 6.854367 2.164732 7.075231 1.100612 4.446652 7.305384 4.039073 3.726920 8.687617 9.461840 6.508013 7.872118 10.021130 7.829188 7.618371 6.211817 1.801785 0.000000 6.633305 5.036502 3.193958 5.016208 6.418043 7.182183 7.288240 2.822141 4.295480 8.573607 8.663866 9.232564 7.677784 2.169930 8.155967 1.106363 4.689363 7.021929 3.129548 2.644434 9.264284 9.403725 7.372477 8.583481 10.322344 9.002872 8.630648 7.431617 1.775035 1.806529 0.000000 0.6964715 0.3540774 0.2447772 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7252 LenP2D= 23723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.93D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -745.387881271041 -745.336108524846 0.051772746194 -745.617186210031 -0.281077685184 -745.670224921566 -0.053038711535 -745.739788297770 -0.069563376205 -745.746378355130 -0.006590057360 -745.747179588407 -0.000801233277 -745.747280654334 -0.000101065927 -745.747295491055 -0.000014836722 -745.747434852568 -0.000139361513 -745.747435075035 -0.000000222467 -745.747435192448 -0.000000117413 -745.747435310869 -0.000000118421 -745.747435326551 -0.000000015682 -745.747435327307 -0.000000000756 -745.747435327430 -0.000000000123 -745.747435327413 0.000000000017 -745.747435327 17 7.429519347135e+02 -3.941758558651e+03 1.352866458094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.85298718e-01 -9.64237906e-01 -8.25161336e-02 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005127634 0.001699854 0.012622372 0.005463341 0.067989984 -0.022611105 -0.051759617 -0.054722212 -0.007707865 -0.005066676 -0.004374260 0.000015763 0.008291736 -0.007432118 0.005091367 0.006714348 0.007620677 0.002867951 0.008733663 0.015703413 -0.002911292 0.014743224 0.012229698 0.011754671 -0.014535479 -0.061100809 0.021216676 -0.002668472 -0.001294999 -0.001006468 -0.001027449 0.008605954 -0.002878986 -0.012119293 0.000813779 -0.004492894 -0.000088141 -0.012725317 0.009932349 0.045026162 0.043604534 0.011570543 0.010433643 -0.001426237 -0.003148607 0.014911040 -0.010614110 -0.009863130 0.001390176 0.010583199 -0.001901322 -0.002478763 -0.003810055 0.000465295 -0.002629526 -0.002949181 -0.003054346 -0.005855312 -0.005231282 -0.002295869 -0.003546265 -0.003763143 0.001419968 -0.000809194 0.003572038 -0.001141067 -0.001934107 -0.005022059 -0.008228200 -0.002776978 -0.003047483 -0.002436496 -0.004643027 0.001180306 -0.001370127 -0.002246606 -0.005888319 -0.003600359 -0.003131605 0.003808814 -0.003636838 -0.001647483 -0.001803646 0.001389622 -0.000372376 0.005092228 -0.001091613 -0.002653685 -0.001310521 0.000277082 0.001155085 0.004011274 0.004752923 0.067989984 0.015503092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.763696377646 -745.763735256769 -0.000038879123 -745.763734628752 0.000000628017 -745.763703443260 0.000031185492 -745.763703196450 0.000000246810 -745.763703765410 -0.000000568960 -745.763703849421 -0.000000084011 -745.763703856964 -0.000000007543 -745.763703858127 -0.000000001163 -745.763703858280 -0.000000000153 -745.763703858269 0.000000000011 -745.763703858 11 7.421536959479e+02 -3.882820414864e+03 1.323917388395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792553 -18.776768 -18.736724 -14.029527 -10.013306 -10.007675 -9.963164 -9.960183 -9.945548 -9.925245 -9.915018 -9.904301 -9.901056 -9.895903 -9.895123 -9.894048 -0.973037 -0.968615 -0.947481 -0.854173 -0.767021 -0.723863 -0.705317 -0.683160 -0.664575 -0.654393 -0.588792 -0.576717 -0.533097 -0.516313 -0.502005 -0.485337 -0.462203 -0.443800 -0.431944 -0.423271 -0.417152 -0.404017 -0.400089 -0.394219 -0.389718 -0.375907 -0.373915 -0.355640 -0.354293 -0.349670 -0.344822 -0.336498 -0.326803 -0.322653 -0.317140 -0.306944 -0.279011 -0.273602 -0.262653 -0.225203 -0.206595 -0.203366 -0.179275 -0.084179 -0.047998 -0.023174 0.002954 0.045372 0.077329 0.086961 0.096955 0.097866 0.106217 0.114912 0.118306 0.121418 0.134666 0.140615 0.144463 0.149197 0.153737 0.163156 0.166938 0.169397 0.178855 0.183973 0.185904 0.196116 0.205601 0.206507 0.215449 0.238406 0.239469 0.247002 0.256612 0.262296 0.270058 0.272889 0.280026 0.285141 0.288492 0.290915 0.302267 0.308141 0.314188 0.331553 0.339299 0.347918 0.359161 0.364750 0.373176 0.380589 0.383460 0.397632 0.400906 0.405441 0.413756 0.418652 0.423861 0.434397 0.445336 0.452652 0.464994 0.477533 0.484195 0.494999 0.504030 0.533627 0.549575 0.574135 0.604198 0.612615 0.622397 0.633543 0.649275 0.655769 0.684075 0.704813 0.721867 0.740992 0.778808 0.792990 0.819232 0.827910 0.856333 0.867110 0.877564 0.884520 0.910200 0.920015 0.938006 0.943509 0.960009 0.987663 0.992013 1.021527 1.030678 1.047352 1.054963 1.070461 1.075128 1.093057 1.105274 1.125224 1.165128 1.175594 1.188643 1.245959 1.249134 1.287075 1.314324 1.344039 1.353748 1.449111 1.512569 1.633315 1.698403 1.811299 22.289575 22.376083 22.468139 22.492871 22.558675 22.591742 22.598950 22.611712 22.623563 22.671979 22.689477 22.783374 31.520920 41.504508 41.556790 41.568950 29.116293 29.117147 29.117451 22.043888 15.957946 15.958308 15.955510 15.959821 15.955556 15.953962 15.954740 15.954699 15.956000 15.956763 15.955779 15.954523 2.589008 2.514797 2.498627 2.146915 1.590121 1.568393 1.551693 1.549113 1.637447 1.631591 1.517577 1.677905 1.466111 1.645964 1.612650 1.418333 1.508760 1.287246 1.323624 1.239945 1.384344 1.389182 1.286633 1.404335 1.288594 1.340196 1.362623 1.659147 1.408103 1.698473 1.487866 1.407832 1.626265 1.466777 1.448611 1.419304 1.961783 1.583146 1.690887 2.347017 1.444716 2.385699 1.741105 2.044552 1.801394 1.573642 1.869838 2.081010 1.215632 1.161938 1.199042 1.451109 1.315069 1.272945 1.553297 1.694366 1.215980 1.319872 1.093816 1.013197 1.210690 1.324918 1.396583 1.727541 1.399304 1.574419 1.566152 1.471593 1.314255 1.315497 1.889421 1.375786 1.296672 1.245189 1.606552 1.384232 1.304802 1.379941 1.417035 1.390836 1.450726 1.834762 1.457393 1.569626 1.887898 1.396915 1.678446 1.822715 2.245017 1.618387 1.803029 1.759739 1.805002 2.298929 2.049664 2.253130 1.818489 2.034960 1.920404 2.055864 2.195595 2.144725 2.242329 2.410322 2.084677 1.996998 2.145821 2.869253 1.733689 2.174859 2.174985 2.345759 3.219887 1.961270 2.241795 2.014557 2.493868 2.469427 2.817553 2.616507 2.642677 2.653171 2.496677 2.764765 2.944632 2.818272 2.987938 2.829779 2.804250 2.839598 2.958385 2.945085 2.895285 2.818696 2.823174 2.802944 2.674471 2.676812 2.659687 2.839742 2.565008 2.605720 2.723685 2.687466 2.863446 2.605143 2.567133 2.644095 2.968632 3.107516 2.786526 3.114722 3.021649 3.139123 3.571057 5.032140 5.077846 5.418008 57.409999 57.413302 57.402017 57.405314 57.409350 57.402780 57.380151 57.383443 57.392494 57.395197 57.399625 57.382164 80.072398 105.845987 105.845030 105.841187 7.421536959479D+02 PT5612.200S 2018-04-17T22:44:17.000+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 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.311806 -0.220152 -0.198782 -0.447909 0.306075 0.199385 -0.332915 -0.655883 0.198833 -0.353904 -0.246724 -0.230062 -0.280255 0.268721 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97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79255 -18.77677 -18.73672 -14.02953 -10.01331 -10.00768 -9.96316 -9.96018 -9.94555 -9.92525 -9.91502 -9.90430 -9.90106 -9.89590 -9.89512 -9.89405 -0.97304 -0.96861 -0.94748 -0.85417 -0.76702 -0.72386 -0.70532 -0.68316 -0.66457 -0.65439 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85942 0.93760 0.91169 1.19148 0.95856 1.28936 0.40090 0.16175 0.47147 1.13252 0.85919 0.97288 0.86273 1.29192 1.03162 1.05341 0.44063 0.22268 0.39392 1.13254 0.85917 0.97507 0.87539 1.19993 1.15314 1.01420 0.33353 0.32173 0.37471 1.15912 0.83110 0.82300 0.75216 0.97335 1.03303 1.12238 0.12133 0.19709 0.43313 1.17432 0.81404 0.75967 0.33309 0.81166 0.94402 0.83611 -0.05802 -0.09373 0.18655 1.17440 0.81390 0.76975 0.32369 0.92761 0.77795 0.83928 0.03067 -0.05971 0.18906 1.17436 0.81407 0.75253 0.54662 0.92717 0.92220 0.77371 0.06886 0.13080 0.21999 1.17422 0.81410 0.72519 0.70059 0.90125 0.89191 0.91243 0.17963 0.11537 0.20508 1.17453 0.81417 0.78698 0.26238 0.86552 0.85393 0.76156 0.09569 0.05021 0.15680 1.17431 0.81415 0.74694 0.51235 0.89243 0.93297 0.81589 0.07445 0.09950 0.26525 1.17439 0.81415 0.75136 0.53801 0.89844 0.93176 0.78280 0.00316 0.11228 0.23603 1.17440 0.81414 0.75230 0.53801 0.92369 0.90294 0.77999 0.14258 -0.01402 0.24136 1.17444 0.81419 0.74915 0.60986 0.90230 0.75142 0.92155 0.15174 0.09169 0.10732 1.17473 0.81394 0.79950 0.33887 0.89263 0.85347 0.67512 0.00393 0.04221 0.13601 1.17423 0.81440 0.72687 0.67836 0.93488 0.91986 0.86360 0.23565 0.21121 0.11465 1.17420 0.81429 0.72838 0.71728 0.86942 0.94876 0.91960 0.14150 0.25156 0.20671 0.46617 0.13002 0.50601 0.18623 0.49857 0.23381 0.50666 0.23540 0.51578 0.25219 0.51570 0.25840 0.51537 0.25058 0.51549 0.28468 0.51613 0.26027 0.50726 0.27688 0.51012 0.24885 0.50782 0.25094 0.50095 0.25001 0.50536 0.23574 0.50364 0.25218 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.314528 -0.261492 -0.239402 -0.445701 0.292293 0.213400 -0.330316 -0.619787 0.178238 -0.328230 -0.242371 -0.255401 -0.273657 0.269575 -0.673696 -0.771700 0.403812 0.307753 0.267614 0.257937 0.232030 0.225902 0.234047 0.199833 0.223602 0.215866 0.241031 0.241237 0.249033 0.258901 0.244178 0.00000 3.16335460e-01 -1.35809514e+00 2.89967100e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8040 -3.4519 0.0737 3.5451 -69.8224 -97.4269 -94.2664 1.8373 5.9606 -0.5711 17.3495 -10.2550 -7.0945 1.8373 5.9606 -0.5711 47.6663 7.0459 -22.1321 -57.7734 -3.0731 -6.5436 9.1245 11.3981 -25.3749 1.3565 -3106.5436 -1809.4217 -401.3165 -24.6854 -253.4336 -0.4291 -98.7285 -356.9026 -72.7365 -903.7075 -655.8514 -389.5634 -39.5648 -126.4792 8.5596 0 -745.7637039 8.566E-9 2.684E-5 12.898929,-7.6243588,-5.2745702,1.3660153,4.4315681,-0.4246044 C01 [X(C12H15N1O3)] 0.3163355 -1.3580951 0.0289967 @ 0.000104212 0.000030054 0.000045293 -0.000003612 0.000015937 0.000002412 0.000029463 0.000028704 -0.000000243 -0.000009814 0.000025107 0.000000614 -0.000000480 -0.000055622 -0.000002307 -0.000035752 0.000081768 -0.000007670 -0.000047202 0.000027281 -0.000030384 -0.000009452 0.000020648 0.000037804 0.000011579 -0.000043212 -0.000028350 -0.000024411 0.000017876 -0.000010973 0.000041427 0.000001054 0.000014558 0.000002835 -0.000043472 -0.000004273 -0.000083925 -0.000105122 -0.000047364 0.000003106 -0.000020104 -0.000026122 -0.000006075 -0.000002346 0.000012506 -0.000019788 0.000000766 0.000039057 0.000000900 -0.000004419 0.000007536 0.000005679 -0.000004214 0.000000857 -0.000001694 -0.000001674 -0.000004146 -0.000000990 0.000003525 -0.000003644 0.000008116 -0.000000076 -0.000000886 -0.000008455 -0.000006816 -0.000006011 0.000009815 0.000012911 0.000008476 0.000019505 0.000013231 0.000012187 0.000005215 0.000004320 -0.000003438 0.000008075 0.000002919 0.000000360 0.000001949 -0.000008297 0.000005782 0.000001736 0.000005031 0.000009713 -0.000005428 -0.000007803 -0.000010336 0.000003229 0.000000827 0.000000693 0.000000235 0.000011221 -0.000011701 206.1332999999999 AuxInfo=1/0/N:15,16,13,11,12,7,10,8,14,5,6,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NC3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;;s2s4s8;s6;s7;s10s11;s1;s3s8;s13;s14;s4;s7;s8;s8;s10;s11;s13;s13;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000296086 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:15,16,13,11,12,7,10,8,14,5,6,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NC3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;;s2s4s8;s6;s7;s10s11;s1;s3s8;s13;s14;s4;s7;s8;s8;s10;s11;s13;s13;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11220.inp" -scrdir="/scratch/" chk=000296086-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296086 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.000177 0.000049 0.114951 0.031023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.875329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1070.9856600223 190 444 190 59 59 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 31 31 31 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 0 206.1332999999999 AuxInfo=1/0/N:15,16,13,11,12,7,10,8,14,5,6,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NC3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;;s2s4s8;s6;s7;s10s11;s1;s3s8;s13;s14;s4;s7;s8;s8;s10;s11;s13;s13;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.938100 0.000000 3.544674 4.292604 0.000000 2.620249 2.356098 2.805288 0.000000 2.376985 2.983860 4.027033 1.420202 0.000000 1.406332 4.389329 4.343739 2.418059 1.431696 0.000000 3.687308 2.930782 5.263761 2.512482 1.415353 2.456531 0.000000 4.684600 2.438023 2.440641 2.475012 3.850669 4.855091 4.598622 0.000000 3.980802 1.269169 3.066234 1.379554 2.511014 3.742417 3.067721 1.551432 0.000000 2.505258 5.397959 5.728028 3.725115 2.467479 1.409533 2.840420 6.195744 4.964057 0.000000 4.221203 4.297340 6.451476 3.782863 2.449133 2.820222 1.414245 5.996702 4.476393 2.449556 0.000000 3.769615 5.356756 6.648152 4.253592 2.836482 2.441719 2.453090 6.675333 5.256466 1.415803 1.410602 0.000000 1.475717 6.409022 4.492222 4.086902 3.751096 2.492224 4.942777 6.021395 5.435924 2.965769 5.188106 4.379391 0.000000 4.491663 3.707538 1.265437 2.976954 4.356190 5.024341 5.376649 1.530371 2.633899 6.417393 6.696329 7.139970 5.608643 0.000000 2.498762 7.039488 5.008887 4.818505 4.423207 3.212643 5.495965 6.724099 6.119580 3.436679 5.621800 4.742679 1.534692 6.129669 0.000000 5.880929 4.714968 2.433912 4.409140 5.759581 6.443715 6.688286 2.597263 3.867503 7.815417 8.019259 8.513212 6.889471 1.517093 7.232635 0.000000 2.136178 3.241081 1.997942 1.035842 2.089217 2.521449 3.398994 2.552458 2.064598 3.929098 4.537832 4.748969 3.500871 2.545390 4.274491 4.022829 0.000000 4.539178 2.216268 5.462135 2.757130 2.162792 3.440053 1.091410 4.318716 2.782742 3.931706 2.191003 3.449169 5.884484 5.317664 6.438816 6.518541 3.771580 0.000000 4.864279 2.977231 2.830428 2.882377 4.204732 5.119058 4.983174 1.110651 2.154204 6.452869 6.344383 6.974237 6.157253 2.138458 7.069676 3.187930 2.867256 4.743218 0.000000 5.711822 2.508184 3.330957 3.351099 4.632196 5.765437 5.148832 1.101134 2.143643 7.054902 6.562070 7.392610 7.067321 2.186265 7.690150 2.648866 3.580725 4.657881 1.778435 0.000000 2.796731 6.434620 6.261191 4.599465 3.463582 2.182142 3.934542 7.031085 5.905975 1.094170 3.437573 2.175850 2.672315 7.095035 3.013964 8.475191 4.617179 5.025858 7.247960 7.946129 0.000000 5.315580 4.735178 7.397609 4.676550 3.436828 3.915221 2.171214 6.710578 5.162108 3.442733 1.095001 2.177446 6.264852 7.530746 6.645546 8.798408 5.513034 2.518933 7.068683 7.150513 4.342244 0.000000 2.036385 6.785127 4.240316 4.431513 4.405744 3.323404 5.705116 6.007392 5.692012 3.983896 6.104872 5.387197 1.102262 5.436480 2.184657 6.649034 3.651463 6.565672 6.028070 7.084497 3.720426 7.193227 0.000000 2.123147 6.900757 5.434997 4.661091 4.082800 2.711378 5.098431 6.740531 6.028424 2.739513 5.102051 4.107695 1.108089 6.498377 2.204136 7.847021 4.223061 6.108856 6.779286 7.791558 2.176414 6.130315 1.791789 0.000000 4.670175 6.376092 7.700472 5.348551 3.931808 3.431220 3.446811 7.768568 6.338486 2.174393 2.180493 1.095330 5.043767 8.224152 5.282369 9.588936 5.820409 4.359097 8.056579 8.472353 2.495176 2.515609 6.084373 4.608964 0.000000 3.445835 8.128501 5.866054 5.877790 5.480361 4.204299 6.531218 7.720026 7.184254 4.251377 6.553381 5.546468 2.174824 7.043506 1.106052 8.088915 5.280879 7.501956 8.012729 8.704569 3.601138 7.553678 2.531295 2.544179 5.942987 0.000000 2.817325 6.937185 5.548641 4.885526 4.225808 3.026719 5.072383 6.991563 6.175764 2.908059 4.994079 4.047172 2.198872 6.552424 1.103270 7.677114 4.558243 6.048675 7.423423 7.896062 2.477242 5.946783 3.111851 2.576398 4.482205 1.790077 0.000000 2.740973 6.825737 4.387375 4.666066 4.538850 3.581735 5.685165 6.286516 5.848966 4.099497 6.018671 5.342862 2.177511 5.505103 1.103330 6.458178 4.030695 6.514241 6.733217 7.201864 3.899138 7.042621 2.515480 3.112583 5.990929 1.790679 1.788728 0.000000 6.298951 4.562964 3.120690 4.620311 5.881957 6.682573 6.645017 2.901650 3.937861 7.994141 7.964964 8.561083 7.366266 2.158523 7.563975 1.107338 4.422001 6.373371 3.731122 2.654805 8.714970 8.659562 7.264679 8.331397 9.619284 8.469214 7.875444 6.755583 0.000000 6.044127 5.657835 2.572111 5.013577 6.306196 6.786895 7.352564 3.530457 4.711901 8.142206 8.619962 8.968352 6.854367 2.164732 7.075231 1.100612 4.446652 7.305384 4.039072 3.726920 8.687617 9.461840 6.508012 7.872118 10.021129 7.829188 7.618370 6.211817 1.801785 0.000000 6.633305 5.036503 3.193958 5.016208 6.418044 7.182183 7.288240 2.822141 4.295479 8.573607 8.663867 9.232564 7.677784 2.169930 8.155967 1.106363 4.689364 7.021930 3.129547 2.644434 9.264285 9.403725 7.372478 8.583481 10.322344 9.002872 8.630648 7.431617 1.775035 1.806530 0.000000 C12H15NO3 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 0 206.1332999999999 AuxInfo=1/0/N:15,16,13,11,12,7,10,8,14,5,6,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NC3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;;s2s4s8;s6;s7;s10s11;s1;s3s8;s13;s14;s4;s7;s8;s8;s10;s11;s13;s13;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6964716 0.3540775 0.2447773 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= 8001 NPrTT= 40851 LenC2= 7252 LenP2D= 23723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.93D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -745.401596474672 -745.244714604860 0.156881869812 -745.594976077534 -0.350261472674 -745.635043702082 -0.040067624548 -745.745178936722 -0.110135234640 -745.761488189872 -0.016309253150 -745.763190924484 -0.001702734612 -745.763497576968 -0.000306652484 -745.763561216428 -0.000063639459 -745.763563220309 -0.000002003882 -745.763728907497 -0.000165687188 -745.763729088417 -0.000000180920 -745.763729158832 -0.000000070414 -745.763729225472 -0.000000066640 -745.763729233802 -0.000000008330 -745.763729234847 -0.000000001045 -745.763729234893 -0.000000000046 -745.763729234924 -0.000000000031 -745.763729235 18 7.421534573334e+02 -3.882819834708e+03 1.323916988117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122618. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.05D-15 1.04D-09 XBig12= 3.88D+02 1.38D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 1.56D+02 2.17D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 3.46D-01 6.18D-02. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 1.54D-04 1.21D-03. 61 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 1.94D-08 1.41D-05. 8 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 2.25D-12 2.52D-07. 2 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 6.96D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 9.36D-15 Solved reduced A of dimension 443 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.616 2.323 171.040 -2.425 -7.837 83.982 349.278 -17.759 341.522 -7.951 -33.151 132.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1620S 2018-04-17T22:51:13.000+02:00 -18.79257 -18.77677 -18.73672 -14.02953 -10.01330 -10.00767 -9.96318 -9.96018 -9.94557 -9.92524 -9.91502 -9.90432 -9.90107 -9.89590 -9.89513 -9.89406 -0.97304 -0.96862 -0.94748 -0.85418 -0.76703 -0.72386 -0.70532 -0.68316 -0.66458 -0.65440 -0.58880 -0.57672 -0.53310 -0.51632 -0.50201 -0.48534 -0.46221 -0.44380 -0.43194 -0.42327 -0.41715 -0.40402 -0.40009 -0.39422 -0.38972 -0.37591 -0.37392 -0.35564 -0.35429 -0.34967 -0.34482 -0.33650 -0.32681 -0.32266 -0.31714 -0.30695 -0.27902 -0.27361 -0.26266 -0.22520 -0.20660 -0.20336 -0.17928 -0.08418 -0.04801 -0.02319 0.00295 0.04536 0.07733 0.08696 0.09694 0.09787 0.10622 0.11492 0.11831 0.12141 0.13467 0.14062 0.14447 0.14920 0.15374 0.16315 0.16696 0.16941 0.17886 0.18397 0.18590 0.19611 0.20560 0.20654 0.21544 0.23840 0.23946 0.24698 0.25662 0.26228 0.27006 0.27288 0.28002 0.28516 0.28853 0.29092 0.30227 0.30808 0.31416 0.33156 0.33931 0.34792 0.35916 0.36476 0.37318 0.38059 0.38344 0.39758 0.40089 0.40540 0.41370 0.41862 0.42384 0.43438 0.44534 0.45264 0.46501 0.47752 0.48418 0.49501 0.50403 0.53363 0.54947 0.57414 0.60418 0.61261 0.62240 0.63355 0.64929 0.65579 0.68408 0.70479 0.72186 0.74099 0.77878 0.79297 0.81918 0.82790 0.85634 0.86710 0.87756 0.88449 0.91021 0.92001 0.93801 0.94352 0.96005 0.98765 0.99200 1.02149 1.03067 1.04734 1.05494 1.07043 1.07512 1.09305 1.10528 1.12522 1.16511 1.17559 1.18869 1.24595 1.24914 1.28708 1.31432 1.34404 1.35372 1.44912 1.51258 1.63334 1.69840 1.81134 22.28956 22.37608 22.46814 22.49287 22.55866 22.59173 22.59895 22.61171 22.62357 22.67196 22.68947 22.78336 31.52091 41.50451 41.55679 41.56893 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.314505 -0.261570 -0.239432 -0.445783 0.292334 0.213228 -0.330422 -0.619643 0.178398 -0.328190 -0.242401 -0.255325 -0.273599 0.269573 -0.673726 -0.771740 0.403851 0.307778 0.267578 0.257925 0.232043 0.225909 0.234062 0.199816 0.223566 0.215858 0.241048 0.241238 0.249041 0.258907 0.244187 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C C C C C C C C C -0.314505 -0.261570 -0.239432 -0.041933 0.292334 0.213228 -0.022644 -0.094140 0.178398 -0.096147 -0.016492 -0.031759 0.160279 0.269573 0.024418 -0.019606 0.00000 2.71949163e-01 1.36478230e+00 -9.14141117e-02 2.03616236e+02 2.32333210e+00 1.71040496e+02 -2.42463933e+00 -7.83683236e+00 8.39816972e+01 -9.2199 -1.8539 -0.0008 -0.0007 -0.0007 6.9953 19.8618 38.0987 52.1552 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 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 19.7446 38.0655 52.1251 60.3339 85.5718 98.2813 111.0504 151.7920 169.5116 191.4778 210.5404 238.1016 283.2609 296.6455 317.2221 363.8626 393.3047 452.8172 464.1851 487.3717 507.4177 541.1292 563.1813 574.4000 601.1548 685.6014 736.5153 749.4705 753.1865 807.9483 814.9183 829.3853 855.0712 884.8583 897.8143 903.4340 932.5107 937.9626 980.6919 982.3554 1021.2155 1024.8035 1044.3995 1088.4081 1108.2492 1149.2445 1153.1172 1172.8021 1185.2401 1196.5718 1208.4196 1258.2757 1273.7373 1296.1571 1309.9453 1357.5248 1371.9710 1391.3782 1392.6591 1425.9550 1441.4510 1442.5353 1451.5111 1463.4368 1477.7753 1479.1807 1491.7176 1531.7944 1598.0715 1605.1675 1611.6456 1630.5884 2979.7780 2982.4255 2989.2508 2993.0200 3062.3929 3077.9176 3088.2361 3097.4831 3107.9131 3126.0508 3133.2537 3151.7431 3167.2960 3193.1747 3325.2608 3.4543 3.9451 5.1317 4.0173 3.7073 3.3574 3.9606 1.1564 3.5910 1.9806 2.3391 3.2865 4.5708 2.8513 3.9205 3.5425 3.5795 3.1788 3.1524 5.1252 3.6895 3.7354 3.8817 4.6913 4.5505 4.7649 4.5041 3.5330 1.3209 1.1667 2.2691 4.3180 1.3812 2.4843 1.5950 1.7507 4.2441 1.3500 1.9020 1.3003 1.8638 3.5185 2.1109 2.0740 2.1301 1.4222 1.6261 1.0701 2.1364 2.4116 2.8370 1.8584 1.1407 1.8558 1.7196 1.2842 1.2517 1.8113 2.4146 1.0995 2.1204 1.1506 1.0529 1.0459 2.0278 1.1859 1.0942 2.2359 5.4474 6.8938 7.7449 4.9041 1.0445 1.0597 1.0540 1.0482 1.0958 1.0990 1.0971 1.0931 1.1020 1.1002 1.0856 1.0913 1.0974 1.0953 1.0792 0.0008 0.0034 0.0082 0.0086 0.0160 0.0191 0.0288 0.0157 0.0608 0.0428 0.0611 0.1098 0.2161 0.1478 0.2324 0.2763 0.3262 0.3840 0.4002 0.7173 0.5597 0.6444 0.7254 0.9120 0.9689 1.3196 1.4395 1.1692 0.4415 0.4487 0.8878 1.7500 0.5950 1.1461 0.7575 0.8419 2.1744 0.6998 1.0778 0.7393 1.1452 2.1772 1.3566 1.4476 1.5415 1.1067 1.2739 0.8672 1.7682 2.0343 2.4408 1.7336 1.0904 1.8370 1.7385 1.3944 1.3882 2.0660 2.7592 1.3172 2.5958 1.4107 1.3070 1.3197 2.6091 1.5288 1.4346 3.0910 8.1966 10.4652 11.8523 7.6824 5.4641 5.5535 5.5491 5.5322 6.0546 6.1341 6.1645 6.1793 6.2716 6.3344 6.2793 6.3872 6.4864 6.5801 7.0310 1.6564 2.2148 1.7332 3.7907 10.0196 1.9299 2.9868 1.0365 3.4044 1.6238 3.0210 3.6701 4.0289 2.6049 0.5403 0.7247 3.9983 7.3005 1.3549 5.9206 38.8847 0.9996 2.0857 3.0082 4.9694 5.8088 0.2494 6.8361 94.3194 2.4927 6.7102 4.7348 1.8860 16.5481 54.3932 19.4692 14.9568 9.5298 18.9369 4.4105 14.9356 60.5652 31.2121 14.8493 75.7323 32.8084 2.7655 4.6633 20.2387 84.8466 110.9253 103.1154 16.1198 86.3482 29.9832 11.2776 78.1732 32.1826 12.1699 59.6741 48.0994 48.6539 18.9810 15.0490 75.4675 12.2690 26.3413 556.8376 26.4006 129.9109 13.3291 192.9004 0.4617 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