Gaussian 09 GINC-KIMIK2066 CBGUSER 000024534 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 60.0122 0 1 AuxInfo=1/0/N:4,3,1,2/E:(3,4)/CRV:3.1,4.1/rA:6O1O1NNHH/rB:;s1s2;s3;s4;s4;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3489.inp" -scrdir="/scratch/" chk=000024534.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024534 1 2 3 4 5 6 16 16 14 14 1 1 15.9949146 15.9949146 14.0030740 14.0030740 1.0078250 1.0078250 0 0 2 2 1 1 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 1 2 3 4 4 3 3 4 5 6 1.2328 1.2327 1.353 1.0157 1.0158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 2 3 3 5 3 3 3 4 4 4 2 4 4 5 6 6 128.1691 115.908 115.9229 108.7381 108.7433 111.396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 1 1 2 2 3 3 3 3 4 4 4 4 5 6 5 6 -150.7302 -29.2698 29.2698 150.7302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 25 100 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 6 6 6 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= 406 NPrTT= 2170 LenC2= 404 LenP2D= 1765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 44 RedAO= T EigKep= 1.13D-02 NBF= 44 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 44 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00457 0.01916 0.11967 0.14264 0.16000 0.25000 0.31741 0.43888 0.45021 0.52489 0.76285 0.89965 RFO step: Lambda=-3.95382859D-06. 1 2 3 0.00150967 0.00000240 0.00000000 0.00009636 0.00009633 0.00009633 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 2.43534 2.43535 2.62569 1.92342 1.92342 2.21731 2.03293 2.03294 2.04368 2.04368 2.19528 -3.12633 -0.01783 0.01783 3.12632 0.00014 0.00013 0.00158 0.00020 0.00020 0.00022 -0.00011 -0.00011 -0.00002 -0.00002 0.00004 -0.00003 0.00006 -0.00006 0.00003 0.00013 0.00012 -0.00019 0.00009 0.00009 -0.00009 0.00005 0.00005 0.00095 0.00095 -0.00096 -0.00464 0.00541 -0.00541 0.00464 0.00012 0.00012 0.00327 0.00052 0.00051 0.00072 -0.00036 -0.00036 -0.00021 -0.00022 0.00032 0.00177 -0.00167 0.00166 -0.00177 0.00025 0.00024 0.00308 0.00060 0.00060 0.00062 -0.00031 -0.00031 0.00053 0.00052 -0.00085 -0.00288 0.00375 -0.00375 0.00288 2.43558 2.43559 2.62877 1.92402 1.92402 2.21793 2.03262 2.03263 2.04421 2.04420 2.19443 -3.12920 -0.01408 0.01407 3.12920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001585 0.000425 0.003394 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.996991e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 2 3 4 4 3 3 4 5 6 1.2887 1.2887 1.3895 1.0178 1.0178 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0016|-DE/DX = 0.0002|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 1 1 2 3 3 5 3 3 3 4 4 4 2 4 4 5 6 6 127.0423 116.4786 116.4789 117.0944 117.0945 125.7805 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 1 1 2 3 3 3 4 4 4 5 6 5 -179.1253 -1.0215 1.0213 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 60.0122 AuxInfo=1/0/N:4,3,1,2/E:(3,4)/CRV:3.1,4.1/rA:6O1O1NNHH/rB:;s1s2;s3;s4;s4;/rC:;;;;;; 0.000000 2.217505 0.000000 1.232753 1.232675 0.000000 2.192674 2.192786 1.353003 0.000000 2.989136 2.283456 1.935288 1.015749 0.000000 2.283329 2.989260 1.935373 1.015781 1.678204 0.000000 12.4427212 12.2906211 6.2401709 -1.01724 -0.92543 -0.64153 -0.53291 -0.52507 -0.50435 -0.44337 -0.29852 -0.28345 -0.27805 -0.25326 -0.10755 0.03672 0.08035 0.08725 0.17290 0.26625 0.36564 0.38582 0.44218 0.46639 0.47434 0.48051 0.57844 0.63313 0.69275 0.69326 0.72391 0.75457 0.79253 0.90718 0.90969 1.21343 1.58883 1.70917 31.09725 31.37602 41.45210 41.55111 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 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 -18.80628 -18.80625 -14.25693 -14.08309 -1.19478 -1.01724 -0.92543 -0.64153 -0.53291 -0.52507 -0.50435 -0.44337 -0.29852 -0.28345 -0.27805 -0.25326 -0.10755 0.03672 0.08035 0.08725 0.17290 0.26625 0.36564 0.38582 0.44218 0.46639 0.47434 0.48051 0.57844 0.63313 0.69275 0.69326 0.72391 0.75457 0.79253 0.90718 0.90969 1.21343 1.58883 1.70917 31.09725 31.37602 41.45210 41.55111 -0.08495 0.57427 -0.00001 0.00001 -0.06033 -0.08602 0.03976 0.03814 0.03265 -0.02182 0.06068 0.04872 -0.00107 -0.00093 -0.00183 0.00371 0.00158 -0.01689 0.00750 0.01545 0.04636 0.05258 0.00758 0.00931 0.00504 -0.00432 0.00020 0.01419 0.00500 0.00590 0.00257 -0.00779 0.00419 0.00414 -0.00879 0.01224 0.00479 -0.02176 0.10237 -0.11082 -0.01492 -0.00277 -1.22367 1.22381 -0.06718 0.45436 0.00004 0.00004 -0.08003 -0.11441 0.05306 0.05107 0.04369 -0.02916 0.08104 0.06517 -0.00149 -0.00120 -0.00259 0.00483 0.00212 -0.02303 0.01017 0.02113 0.06277 0.06957 0.01065 0.01335 0.00536 -0.00634 0.00335 0.01887 0.00385 0.00708 0.00363 -0.01287 0.00697 0.00570 -0.01479 0.01986 0.00654 -0.03598 0.17202 -0.18605 0.01029 0.00181 1.33269 -1.33699 -0.00157 0.00874 -0.00023 -0.00039 0.23125 0.33409 -0.15687 -0.15253 -0.12758 0.08506 -0.23470 -0.19212 0.00781 0.00253 0.01324 -0.00855 -0.00661 0.07049 -0.02945 -0.06257 -0.18357 -0.16202 -0.04074 -0.05516 0.02934 0.02649 -0.09501 -0.03477 0.06806 0.00001 -0.02005 0.08795 -0.04654 -0.01296 0.10789 -0.13196 -0.01879 0.31239 -1.51085 1.66201 0.01657 0.01680 -0.31985 0.34897 0.00200 -0.00797 0.00133 0.00080 0.15024 0.23894 -0.12087 -0.15376 -0.19854 0.11051 -0.31924 -0.21660 -0.04702 0.02026 -0.06632 -0.12570 -0.01282 0.25450 -0.11327 -0.26423 -0.82498 -1.46945 -0.18153 -0.19413 -0.87599 0.12108 1.02215 -0.75573 -0.56902 -0.06726 0.41370 0.15621 -0.27047 -0.53564 -0.14075 -0.11928 -0.27797 -1.04410 3.05806 -3.65889 -0.07795 -0.01653 0.40167 -0.49970 0.00028 -0.00164 0.00022 0.00007 -0.13330 -0.13768 0.07384 -0.00809 -0.03767 0.07399 -0.28453 -0.30315 -0.04391 0.00826 -0.04052 0.34120 -0.00342 -0.05694 0.09786 0.24721 0.37862 0.15619 -0.11982 -0.12022 -0.38555 0.06851 0.10760 -0.11717 -0.57523 -0.21198 -0.22097 -0.03269 0.01145 0.46528 -0.04191 -0.05455 0.00526 0.09375 -0.04154 0.01164 -0.01498 0.00124 0.00085 -0.00408 0.00016 -0.00088 0.00009 -0.00002 -0.06707 -0.08999 -0.00352 -0.06781 -0.08555 0.01489 0.00985 -0.19331 0.26578 -0.00056 0.42337 -0.43672 0.01738 -0.12681 0.07765 0.13334 0.00364 0.23736 -0.01612 0.01901 -0.06230 -0.02508 0.20842 -0.39705 0.10352 -0.37449 -0.28875 -0.24696 0.38521 -0.31332 0.15468 0.05904 0.18818 0.04588 -0.01463 0.01643 -0.00536 0.00266 0.00008 -0.00207 0.00000 -0.00002 0.00000 -0.00001 -0.00111 -0.00125 -0.00185 0.02394 -0.00273 0.24380 0.07608 0.00832 -0.20470 0.54323 0.13175 -0.00342 -0.42627 -0.05669 -0.05283 -0.02024 0.00238 0.02845 0.10658 -0.15996 -0.02581 -0.22622 -0.15842 -0.00850 -0.02095 -0.41861 0.42302 0.43285 0.31111 0.02622 -0.14226 0.02449 0.03726 -0.02179 -0.00193 -0.00471 0.00062 0.00090 0.00026 -0.00038 -0.00017 0.00272 -0.00044 -0.00038 -0.01312 -0.00392 0.00795 -0.00803 -0.00357 0.02120 -0.08163 -0.10149 0.00147 0.00105 0.00336 0.17331 0.00114 -0.14847 0.05610 0.24428 0.64140 0.62124 0.04546 0.10997 0.17356 -0.12555 -0.22759 0.56470 1.09367 0.45170 0.37273 -0.01472 0.13453 -0.78509 0.16850 0.22065 0.07732 0.33761 -1.11274 0.76111 0.03060 0.01215 -0.13230 0.09751 -0.00085 0.00109 -0.00067 0.00021 -0.00089 -0.00996 -0.00637 -0.00939 -0.02586 -0.00364 0.01924 -0.06806 0.10700 -0.00109 0.18276 -0.18540 0.00778 -0.09900 0.09159 0.21783 -0.05836 0.51356 -0.12175 -0.12087 0.19194 0.02709 -0.29766 0.08067 0.11385 0.54007 0.37000 0.48406 -0.97064 0.74480 -0.77796 -0.03534 -0.22527 0.41333 0.04649 0.72185 0.02731 -0.03329 -0.00630 0.08999 0.00001 0.00003 0.00003 0.00015 -0.00053 -0.00163 -0.00010 0.00794 -0.00351 0.05584 0.01726 0.00444 -0.08791 0.26993 0.06086 -0.00349 -0.29195 -0.05395 -0.00807 -0.03350 0.01358 -0.01623 -0.01003 0.03989 0.02301 -0.10240 0.16959 -0.02715 0.00117 0.56641 -0.61133 -0.89574 -0.77346 -0.04378 0.43110 -0.07328 -0.08680 0.12354 0.01503 0.00937 -0.00457 -0.00793 -0.00190 0.00110 0.57427 0.08495 -0.00001 0.00001 -0.06036 0.08602 0.03971 0.03814 -0.03265 -0.02181 0.06070 -0.04871 -0.00107 0.00094 -0.00183 -0.00371 0.00158 -0.01690 -0.00752 0.01544 0.04634 -0.05261 0.00754 0.00928 -0.00502 -0.00432 -0.00016 0.01420 0.00500 -0.00589 -0.00214 -0.00792 0.00419 -0.00414 -0.00878 0.01222 -0.00483 -0.02176 0.10234 0.11085 -0.01493 -0.00277 -1.22363 -1.22386 0.45435 0.06724 0.00004 0.00004 -0.08008 0.11441 0.05300 0.05107 -0.04370 -0.02914 0.08105 -0.06516 -0.00149 0.00121 -0.00258 -0.00484 0.00212 -0.02303 -0.01020 0.02111 0.06274 -0.06962 0.01060 0.01332 -0.00533 -0.00633 -0.00329 0.01888 0.00385 -0.00707 -0.00292 -0.01305 0.00697 -0.00570 -0.01479 0.01983 -0.00661 -0.03597 0.17197 0.18610 0.01029 0.00181 1.33264 1.33703 0.00882 0.00103 -0.00023 -0.00039 0.23138 -0.33408 -0.15669 -0.15252 0.12759 0.08501 -0.23476 0.19208 0.00780 -0.00257 0.01322 0.00855 -0.00661 0.07051 0.02953 -0.06252 -0.18349 0.16218 -0.04062 -0.05507 -0.02941 0.02633 0.09497 -0.03509 0.06809 -0.00004 0.01524 0.08892 -0.04656 0.01296 0.10790 -0.13190 0.01924 0.31228 -1.51045 -1.66248 0.01657 0.01679 -0.31985 -0.34899 -0.00821 -0.00039 0.00133 0.00080 0.15032 -0.23893 -0.12074 -0.15377 0.19858 0.11041 -0.31928 0.21651 -0.04701 -0.02005 -0.06625 0.12583 -0.01281 0.25462 0.11364 -0.26398 -0.82466 1.47032 -0.18050 -0.19357 0.87529 0.12248 -1.02493 -0.75257 -0.56893 0.06706 -0.42153 0.13358 -0.27053 0.53572 -0.14091 -0.11829 0.27827 -1.04370 3.05757 3.66011 -0.07793 -0.01654 0.40171 0.49977 0.00166 0.00020 -0.00022 -0.00007 0.13364 -0.13803 -0.07377 0.00836 -0.03805 -0.07405 0.28460 -0.30386 0.04306 0.00811 0.03930 0.33934 0.00335 0.05749 0.09861 -0.24749 -0.37849 0.15718 0.11990 0.12018 -0.38579 -0.06856 0.10888 0.11864 0.57493 -0.21340 -0.22363 0.02162 -0.01302 0.46396 0.04116 0.05435 0.00586 -0.09387 0.04163 0.01177 0.01501 -0.00126 -0.00085 -0.00409 -0.00088 -0.00010 0.00009 -0.00002 -0.06657 0.08942 -0.00386 -0.06780 0.08540 0.01455 0.01098 0.19221 0.26611 -0.00074 0.42398 0.43748 0.01739 -0.12663 -0.07750 0.13221 0.00194 -0.23676 -0.01571 0.01945 0.06054 -0.02507 -0.20949 -0.39590 0.10581 0.37362 0.30066 -0.23088 0.38522 0.31517 0.15494 0.05858 -0.18833 0.04547 -0.01449 -0.01641 -0.00531 0.00266 0.00008 0.00205 -0.00002 0.00000 0.00000 -0.00001 -0.00112 0.00125 -0.00185 0.02394 0.00286 0.24389 0.07611 -0.00831 -0.20543 -0.54321 0.13051 0.00336 -0.42630 -0.05668 0.05287 -0.02012 0.00235 -0.02845 0.10656 -0.15998 0.02579 -0.22648 0.15803 -0.00914 -0.02105 0.41854 -0.44577 0.40946 0.31105 -0.02626 -0.14229 0.02437 -0.03734 -0.02180 -0.00193 0.00470 0.00062 0.00090 0.00026 0.00038 -0.00266 -0.00063 0.00045 0.00038 0.01312 -0.00395 -0.00792 0.00807 -0.00369 -0.02119 0.08159 -0.10175 -0.00180 0.00106 -0.00386 0.17255 -0.00117 0.14891 0.05686 -0.24500 -0.64096 0.62377 -0.04441 -0.10910 0.17368 0.12567 -0.23068 -0.56437 -1.09429 0.45361 0.37305 0.03297 -0.13064 -0.78199 -0.16521 -0.22022 0.07702 -0.33929 1.11240 0.76432 -0.03070 -0.01202 0.13234 0.09788 0.00127 -0.00050 -0.00066 0.00021 -0.00084 0.00993 -0.00641 -0.00936 0.02583 -0.00374 0.01956 0.06769 0.10706 0.00054 0.18292 0.18582 0.00777 -0.09843 -0.09181 0.21668 -0.06118 -0.51102 -0.12241 -0.12161 -0.19101 0.02724 0.29724 0.07747 0.10941 -0.53822 -0.39371 0.46350 -0.97132 -0.74796 -0.77874 -0.03543 0.22565 0.41202 0.05125 -0.71884 0.02719 -0.03336 -0.00576 -0.08961 0.00003 0.00002 0.00003 0.00015 -0.00053 0.00163 -0.00010 0.00794 0.00354 0.05586 0.01727 -0.00444 -0.08826 -0.26993 0.06024 0.00346 -0.29197 -0.05396 0.00814 -0.03349 0.01359 0.01621 -0.01003 0.03994 -0.02299 -0.10215 -0.16978 -0.02647 0.00129 -0.56640 0.65880 -0.86157 -0.77342 0.04389 0.43119 -0.07302 0.08702 0.12358 0.01503 -0.00934 -0.00457 -0.00793 -0.00190 -0.00110 0.00001 0.00001 0.59295 -0.00009 -0.11154 -0.00002 -0.00849 -0.06062 0.00000 0.02265 -0.04877 0.00000 0.00832 -0.00001 0.00063 0.00000 -0.00244 0.02308 0.00010 -0.09416 -0.04218 0.00001 0.00734 0.01150 0.00000 -0.01612 0.00008 0.04947 0.00502 0.00001 0.00123 -0.04544 0.02069 0.00000 -0.07510 0.06006 -0.00009 0.07779 0.00063 0.00000 -1.63627 0.65100 0.01773 0.00000 0.00007 0.00010 0.44335 0.00004 -0.14396 -0.00003 -0.01097 -0.07966 0.00000 0.02986 -0.06485 -0.00001 0.01107 -0.00001 0.00059 0.00000 -0.00346 0.02943 0.00013 -0.12504 -0.05625 0.00001 0.01105 0.01771 0.00000 -0.02564 0.00012 0.07326 0.00469 0.00002 0.00202 -0.07443 0.03359 0.00000 -0.12395 0.10149 -0.00015 0.13179 0.00548 0.00000 1.78251 -0.71714 -0.02595 -0.00001 -0.00019 -0.00025 0.01346 -0.00060 0.43809 0.00008 0.03186 0.26331 -0.00001 -0.10032 0.23064 0.00002 -0.04653 0.00003 -0.00069 0.00000 0.01986 -0.05096 -0.00039 0.36442 0.16475 0.00000 -0.04083 -0.10407 -0.00008 0.19651 -0.00069 -0.46161 -0.00664 -0.00019 -0.01694 0.62315 -0.28101 0.00004 1.09016 -0.92287 0.00140 -1.48778 0.02602 0.00002 -0.40212 0.20270 0.02824 0.00000 0.00211 0.00284 -0.01166 0.00289 0.19752 0.00005 0.01072 0.23336 -0.00003 -0.09684 0.20311 0.00005 0.03998 0.00000 -0.01801 -0.00006 -0.04649 -0.66582 -0.00211 2.05006 0.66843 -0.00010 -0.92755 -0.38760 0.00077 -0.46605 0.00238 1.38587 1.68286 0.00051 0.01755 -0.63541 0.03281 -0.00025 -2.07311 1.69443 -0.00261 5.32649 -1.88995 -0.00072 0.49342 -0.39994 -0.29559 -0.00005 0.00021 -0.00016 0.00000 0.00000 -0.00017 0.39855 0.00058 0.00063 0.14286 0.00006 -0.00075 0.42440 -0.00007 -0.00289 0.00010 -0.01375 0.00003 -0.00016 0.13204 0.00091 -0.00110 0.68535 0.00132 0.00098 -0.87897 -0.00033 0.25895 0.00047 -0.00015 0.09679 0.11018 0.00302 0.00024 -0.10344 0.00063 -0.00026 0.00301 0.00006 0.00012 0.21532 -0.00001 0.00001 -0.00001 0.00400 -0.00011 -0.00015 -0.00013 0.00021 0.04731 0.00073 -0.32953 -0.30921 0.00027 -0.04878 0.35461 0.00093 0.02227 0.00006 -0.07185 0.00001 -0.01701 0.08700 0.00073 -0.35220 0.65687 0.00144 -0.55062 -0.39452 -0.00180 0.04702 -0.00016 -0.35787 0.10308 0.00027 0.00033 -0.00037 -0.14986 -0.00026 -0.32084 0.12355 -0.00018 -0.03080 -0.07268 0.00041 0.00443 -0.00634 0.00286 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00463 0.00000 -0.01608 0.07901 0.00015 0.58319 0.15817 0.00001 -0.06655 0.00007 0.01483 0.00000 0.65748 0.08337 -0.00001 0.02257 0.01591 -0.00002 0.23048 -0.38704 0.00000 -0.57668 -0.00045 -0.02686 -0.02531 -0.00003 0.00579 -0.21388 -0.21087 0.00002 0.13145 -0.00434 0.00001 0.01647 0.00310 0.00000 -0.00021 -0.00048 -0.00006 0.00000 -0.00387 0.00286 -0.00001 0.00001 0.00010 -0.00805 -0.00002 0.00018 0.08627 -0.00007 0.00004 -0.06689 -0.00024 -0.03708 -0.00037 0.19258 -0.00007 0.00025 0.02626 0.00121 -0.00272 2.20418 -0.00184 -0.00161 1.88341 0.00178 -2.16024 -0.00032 -0.00004 -0.16055 -1.18059 -0.03093 -0.00325 1.22439 -0.00449 0.00149 0.54645 0.00370 0.00555 3.18947 0.00021 -0.00049 0.00060 0.40741 0.00219 0.00296 0.00297 -0.00267 -0.04448 -0.00002 0.00270 -0.08989 0.00018 0.01875 0.00275 -0.00009 0.13069 -0.00041 0.21131 0.00025 0.03696 -0.08944 0.00076 -0.55263 1.45209 0.00353 1.25258 0.97244 0.00431 -0.14056 -0.00113 1.86950 0.12674 -0.00032 0.01136 -0.52469 1.58616 0.00254 2.14531 -0.22492 0.00150 -1.59453 -2.79500 0.00610 -0.09067 0.22815 -0.28330 0.00081 -0.00005 -0.00006 -0.00007 -0.00061 -0.00058 0.00000 0.00045 0.00670 0.00005 0.18560 0.06333 0.00000 -0.04866 0.00004 0.01974 0.00000 0.33729 0.15521 -0.00015 0.11526 -0.06994 0.00007 -0.30706 0.38002 -0.00001 1.45876 0.00128 0.14675 0.10675 0.00013 -0.02698 0.99796 1.18062 -0.00011 -0.78690 0.14785 -0.00021 -0.33016 -0.03797 -0.00003 0.01348 0.02486 0.00554 0.00000 0.00000 0.00000 0.00011 0.59294 -0.03509 -0.00004 -0.11260 0.04712 -0.00001 -0.02126 -0.00837 0.00000 -0.04855 0.00003 -0.00113 0.00001 0.01840 -0.07373 -0.00003 0.03362 -0.02386 0.00000 0.01502 0.02789 -0.00001 -0.00630 -0.00004 -0.01935 -0.01802 -0.00001 -0.00009 0.00331 -0.01940 0.00001 -0.00411 0.11806 -0.00019 -0.08499 -0.04235 0.00000 -0.65117 -1.63639 0.01198 0.00000 0.00004 0.00005 0.00018 0.44328 -0.04501 -0.00005 -0.14475 0.06086 -0.00001 -0.02773 -0.01126 0.00000 -0.06419 0.00004 -0.00158 0.00002 0.02411 -0.09692 -0.00004 0.04436 -0.02979 -0.00001 0.02559 0.03938 -0.00001 -0.00789 -0.00005 -0.02627 -0.02677 -0.00001 -0.00001 0.00041 -0.02828 0.00001 -0.01330 0.18650 -0.00031 -0.14661 -0.07193 0.00000 0.70438 1.79028 -0.01756 0.00000 -0.00033 -0.00045 -0.00075 0.01383 0.12871 0.00013 0.41727 -0.17108 0.00003 0.08649 0.03621 0.00001 0.20660 -0.00013 -0.00451 -0.00005 -0.07106 0.26378 0.00011 -0.12295 0.03357 0.00009 -0.23218 -0.18184 0.00004 0.00306 0.00020 0.10092 0.16922 0.00004 -0.00277 0.10270 0.13849 -0.00007 0.20156 -1.42525 0.00232 1.60188 0.77119 0.00002 -0.13226 -0.45072 0.04022 0.00000 0.00125 0.00168 0.00445 -0.01186 0.05235 0.00009 0.34042 -0.24305 0.00005 0.08399 0.01910 0.00004 0.30732 -0.00049 0.23897 -0.00020 -0.17642 1.55703 0.00037 -0.58291 1.00412 -0.00080 1.06213 0.21397 -0.00007 0.32350 0.00171 0.83833 -0.28469 0.00005 0.01320 -0.49428 0.92799 0.00000 1.17019 2.14722 -0.00354 -4.86789 -2.32903 -0.00034 0.00508 0.69489 -0.14370 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00018 0.03940 -0.00026 -0.00082 0.54200 -0.00006 0.00037 -0.20198 -0.00003 0.01982 -0.00066 -0.10560 -0.00018 0.00031 0.55077 0.00175 -0.00012 -0.18836 0.00147 0.00075 -0.19992 0.00050 -0.65419 0.00043 0.00021 -0.08797 -0.24773 -0.00672 -0.00040 -0.27859 -0.00076 -0.00139 -0.57005 0.00045 -0.00010 -0.10057 -0.00002 -0.00002 -0.00002 -0.00635 -0.00004 -0.00005 -0.00009 0.00080 0.08363 0.00014 0.10553 0.37614 0.00116 -0.03884 -0.16885 -0.00042 0.01100 -0.00033 0.30992 -0.00036 0.08347 -0.10880 0.00180 -0.52699 0.00206 -0.00012 -0.71438 -0.35327 -0.00032 -0.02241 -0.00067 0.40373 -0.07998 -0.00011 -0.00085 0.01376 0.15369 -0.00061 0.35403 0.22663 -0.00161 -0.20009 0.05009 -0.00023 0.00701 0.00733 0.00702 -0.00001 -0.00003 -0.00004 -0.00009 -0.00142 -0.01714 -0.00002 -0.09747 0.18522 0.00006 0.17144 -0.01240 0.00000 0.51640 0.00003 -0.31976 0.00007 -0.19785 -0.29012 0.00016 -0.09400 -0.03709 0.00003 0.38527 -0.59908 -0.00004 0.54024 0.00045 0.02987 0.04947 0.00002 0.00015 -0.00519 -0.01070 -0.00002 0.12755 0.22202 -0.00040 0.09414 0.05709 -0.00001 0.00793 0.00491 0.00385 0.00000 0.00065 -0.00049 -0.00001 0.00000 0.00005 0.01258 -0.00002 -0.00006 0.09246 -0.00002 0.00019 0.00798 0.00004 0.07094 -0.00032 -0.01868 -0.00024 0.00055 1.15414 0.00389 -0.00226 -0.81839 -0.00313 -0.00211 0.30337 -0.00194 2.69490 -0.00431 0.00000 0.34902 1.75987 0.04712 0.00074 0.29437 -0.00090 0.00239 0.40228 0.00269 0.00202 -0.61172 0.00025 -0.00029 0.00018 -0.08779 0.00080 0.00107 0.00291 -0.00158 -0.02296 0.00002 0.00677 0.02498 0.00019 -0.00297 -0.09812 0.00001 -0.01012 -0.00005 0.17874 -0.00011 0.10429 -0.18409 0.00385 -1.19530 0.91438 -0.00250 1.35695 0.90896 0.00057 0.05630 0.00493 -0.41794 -0.10364 0.00053 -0.00364 0.26573 -0.26667 0.00075 0.38704 -0.86864 0.00227 -1.26184 -0.93761 -0.00126 -0.11964 0.13255 -0.08876 -0.00017 0.00017 0.00023 0.00037 0.00207 -0.01413 -0.00001 -0.03090 0.04125 0.00001 0.04956 -0.02758 -0.00001 0.28085 0.00004 -0.20225 0.00006 -0.15877 -0.51083 0.00041 -0.26534 0.12437 -0.00010 -0.29905 0.91022 0.00009 -1.27033 -0.00121 -0.18766 -0.16883 -0.00019 -0.00166 0.06082 -0.55830 0.00012 0.40071 -0.68193 0.00111 0.50625 -0.02947 0.00006 -0.04711 -0.06812 -0.02065 0.00001 -0.00010 -0.00011 -0.00033 -0.00007 0.02024 -0.00872 0.10232 -0.14983 -0.21981 0.00700 0.04446 0.10558 -0.06276 -0.00057 -0.00743 0.05689 0.05527 -0.10046 0.13663 -0.04713 0.00015 0.07940 0.01231 0.07553 0.12837 0.06073 0.18260 -0.13517 -0.06345 -0.19480 -0.03792 0.36812 -0.18709 -0.08539 0.53393 0.52866 -0.96424 0.58286 0.20577 -0.01454 0.01775 -0.00870 0.00969 -0.00080 0.00040 0.00037 0.00081 0.00224 -0.01761 -0.00282 -0.00631 -0.06825 -0.12613 0.01367 -0.01163 0.10364 -0.05006 0.05438 -0.06511 0.04999 0.12638 -1.18068 1.51052 -0.42617 0.07408 -0.49250 0.11293 0.43382 0.32939 -0.26872 1.05190 0.02848 -0.01693 0.25687 0.96379 0.04886 -0.16085 0.25520 -0.14448 -1.45883 1.35358 0.25327 -0.19281 -0.07879 -0.08302 -0.09193 -0.03795 -0.01642 -0.00008 -0.00013 -0.00033 -0.00007 0.02024 0.00877 0.10230 -0.14984 0.21980 0.00688 0.04447 -0.10558 -0.06276 0.00067 -0.00747 -0.05686 0.05528 -0.10054 -0.13651 -0.04742 0.00014 -0.07942 0.01227 0.07550 -0.12842 0.06099 -0.18292 -0.13445 -0.06349 0.19468 0.01799 0.36975 -0.18716 0.08544 0.53410 0.53180 0.96236 0.58286 0.20580 0.01456 0.01775 -0.00870 0.00969 0.00080 0.00024 0.00049 0.00081 0.00224 -0.01761 0.00281 -0.00631 -0.06826 0.12612 0.01360 -0.01161 -0.10367 -0.05011 -0.05415 -0.06525 -0.04987 0.12643 -1.18111 -1.50906 -0.42966 0.07470 0.49240 0.11315 0.43395 -0.32916 -0.26738 -1.05216 0.03261 -0.01669 -0.25703 -0.96514 -0.00353 -0.16110 -0.25504 -0.14470 -1.46312 -1.34874 0.25320 -0.19280 0.07892 -0.08301 -0.09192 -0.03794 0.01645 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S 1.13264 0.85891 0.98547 0.89638 0.97514 1.28639 1.07885 0.22537 0.38673 0.36815 1.13264 0.85891 0.98547 0.89635 0.97373 1.28784 1.07886 0.22449 0.38754 0.36812 1.15953 0.83079 0.92654 0.41378 0.98913 0.97924 1.01389 0.11205 0.16007 0.28681 1.15939 0.83090 0.86736 0.74454 1.02814 0.85714 1.18803 0.13365 0.09406 0.47430 0.49695 0.18441 0.49692 0.18440 0.0074 -3.7440 -1.8430 4.1730 -25.2506 -21.0154 -21.7845 -0.0092 -0.0070 3.2692 -2.5671 1.6681 0.8990 -0.0092 -0.0070 3.2692 0.0273 -2.0096 0.6331 -0.0141 -4.4719 -0.6953 -0.0045 1.9959 -5.1973 0.0096 -106.4404 -104.7434 -19.0518 -0.0223 -0.0085 0.0213 7.5524 0.0014 -0.6865 -31.6363 -19.5946 -22.0061 1.3269 -0.0106 0.0056 0 0 0 0 0 0 60.0122 AuxInfo=1/0/N:4,3,1,2/E:(3,4)/CRV:3.1,4.1/rA:6O1O1NNHH/rB:;s1s2;s3;s4;s4;/rC:;;;;;; 0.000000 2.307080 0.000000 1.288726 1.288731 0.000000 2.277752 2.277760 1.389456 0.000000 3.183612 2.440281 2.062719 1.017830 0.000000 2.440275 3.183621 2.062721 1.017831 1.812014 0.000000 11.4482451 11.4281497 5.7191404 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= 44 44 44 44 44 MxSgAt= 6 MxSgA2= 6. 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 6 6 6 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 6 6 6 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 6 6 6 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 6 6 6 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 6 6 6 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 6 6 6 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 6 6 6 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 6 6 6 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= 406 NPrTT= 2170 LenC2= 404 LenP2D= 1749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 44 RedAO= T EigKep= 8.39D-03 NBF= 44 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 44 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= 44 44 44 44 44 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -260.513746606673 -260.595650845370 -0.081904238697 -260.707946775686 -0.112295930316 -260.626414143283 0.081532632402 -260.727955969410 -0.101541826127 -260.738409738694 -0.010453769284 -260.738648818773 -0.000239080079 -260.738723645687 -0.000074826914 -260.738726213701 -0.000002568014 -260.738738352712 -0.000012139011 -260.738738346716 0.000000005996 -260.738738357029 -0.000000010313 -260.738738357828 -0.000000000800 -260.738738358130 -0.000000000301 -260.738738358331 -0.000000000201 -260.738738358334 -0.000000000003 -260.738738358333 0.000000000001 -260.738738358 17 2.603616677696e+02 -8.687336186825e+02 2.201102249538e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1380369. IVT= 24898 IEndB= 24898 NGot= 402653184 MDV= 402137742 LenX= 402137742 LenY= 402135365 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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.90546142e-03 -1.47300012e+00 -7.25072989e-01 1 2 3 4 5 6 8 8 7 7 1 1 0.065791471 0.039541564 0.003664093 -0.066025023 0.039275656 0.003664615 0.000117309 -0.005335762 -0.000735059 0.000100518 -0.053773063 -0.017616780 -0.014035252 -0.009896833 0.005504198 0.014050977 -0.009811562 0.005518932 0.066025023 0.029534447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -260.755707160514 -260.756184496799 -0.000477336285 -260.756191304349 -0.000006807550 -260.756190529649 0.000000774700 -260.756192956145 -0.000002426496 -260.756193156458 -0.000000200313 -260.756212774555 -0.000019618097 -260.756212774508 0.000000000047 -260.756212771970 0.000000002538 -260.756212779075 -0.000000007105 -260.756212780104 -0.000000001028 -260.756212780105 -0.000000000001 -260.756212780108 -0.000000000003 -260.756212780 13 2.598275731309e+02 -8.589968806581e+02 2.157704521746e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1380369. IVT= 24898 IEndB= 24898 NGot= 402653184 MDV= 402137742 LenX= 402137742 LenY= 402135365 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= 990 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 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 -18.803963 -18.803953 -14.248534 -14.084745 -1.136381 -0.970357 -0.891270 -0.642301 -0.546015 -0.500901 -0.490146 -0.438884 -0.279487 -0.275522 -0.270455 -0.246113 -0.112970 0.015015 0.057331 0.081089 0.136555 0.220255 0.349006 0.380026 0.419741 0.477106 0.485756 0.558610 0.577571 0.642964 0.661504 0.715277 0.761036 0.763936 0.778946 0.902254 1.069481 1.140925 1.561789 1.764463 31.097529 31.336768 41.434822 41.560979 29.115958 29.118014 22.050830 22.047011 2.456650 2.786512 2.243124 2.211187 1.540294 2.667568 1.756561 2.556148 1.941972 2.390327 2.466896 2.564734 2.832344 2.409407 2.402117 1.461709 3.119393 3.140725 2.508558 2.068942 2.615730 1.981911 2.347360 2.230358 2.519483 2.680826 2.400222 2.370734 2.659765 2.199112 2.555262 3.563110 2.604875 3.314399 4.915265 5.313710 80.103924 80.059154 105.851250 105.837278 2.598275731309D+02 PT110.900S 2017-04-28T13:17:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 O O N N H H -0.194046 -0.193944 0.128172 -0.377506 0.318645 0.318680 0.00000 -0.97036 -0.89127 -0.64230 -0.54602 -0.50090 -0.49015 -0.43888 -0.27949 -0.27552 -0.27045 -0.24611 -0.11297 0.01501 0.05733 0.08109 0.13656 0.22026 0.34901 0.38003 0.41974 0.47711 0.48576 0.55861 0.57757 0.64296 0.66150 0.71528 0.76104 0.76394 0.77895 0.90225 1.06948 1.14093 1.56179 1.76446 31.09753 31.33677 41.43482 41.56098 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 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 -18.80396 -18.80395 -14.24853 -14.08475 -1.13638 -0.97036 -0.89127 -0.64230 -0.54602 -0.50090 -0.49015 -0.43888 -0.27949 -0.27552 -0.27045 -0.24611 -0.11297 0.01501 0.05733 0.08109 0.13656 0.22026 0.34901 0.38003 0.41974 0.47711 0.48576 0.55861 0.57757 0.64296 0.66150 0.71528 0.76104 0.76394 0.77895 0.90225 1.06948 1.14093 1.56179 1.76446 31.09753 31.33677 41.43482 41.56098 0.42378 0.39678 0.00000 0.00001 -0.06049 -0.08806 0.04105 0.04425 0.02645 0.06059 0.00116 0.04942 -0.00011 -0.00212 0.00003 0.00368 0.00001 -0.01982 0.01244 -0.01202 0.03953 0.04717 0.01263 0.00018 0.01328 -0.00026 0.01991 -0.01309 0.01210 0.00043 -0.01624 0.00035 0.00404 -0.00394 0.00170 0.01067 -0.02471 -0.01133 0.10336 -0.10900 -0.01172 -0.00382 -1.22365 -1.22383 0.33527 0.31397 0.00004 0.00005 -0.08029 -0.11705 0.05470 0.05913 0.03542 0.08084 0.00155 0.06619 -0.00016 -0.00311 0.00003 0.00474 0.00001 -0.02701 0.01685 -0.01655 0.05342 0.06259 0.01780 0.00025 0.01608 -0.00038 0.02708 -0.01549 0.01519 0.00060 -0.02687 0.00057 0.00579 -0.00666 0.00358 0.01717 -0.03763 -0.01901 0.17308 -0.18331 0.00800 0.00258 1.33181 1.33731 0.00658 0.00573 -0.00020 -0.00039 0.23259 0.34196 -0.16148 -0.17618 -0.10448 -0.23441 -0.00446 -0.19670 0.00093 0.01722 0.00006 -0.00779 -0.00002 0.08422 -0.04910 0.05617 -0.15831 -0.15336 -0.07028 -0.00100 0.00920 0.00161 -0.06864 -0.01604 -0.00610 -0.00216 0.18869 -0.00387 -0.02500 0.05423 -0.05463 -0.10923 0.21377 0.18438 -1.50062 1.66574 0.01517 0.01586 -0.31327 -0.35237 -0.00661 -0.00464 0.00125 0.00081 0.15744 0.26887 -0.13256 -0.18108 -0.13954 -0.31400 -0.00625 -0.21136 -0.00441 -0.07429 -0.00167 -0.11512 -0.00004 0.25932 -0.19248 0.07660 -0.61574 -1.13295 -0.22308 -0.00303 -1.13325 0.00494 -0.77064 0.88822 -0.50469 0.00090 -0.02108 -0.00443 -0.08571 -0.38740 0.89434 -0.08796 0.68364 -0.73465 2.89841 -3.95853 -0.07655 -0.01484 0.36977 0.52568 -0.00108 -0.00097 0.00014 0.00007 -0.12480 -0.12668 0.06524 -0.01785 -0.02738 -0.28300 -0.00625 -0.29816 -0.00485 -0.07851 -0.00003 0.34668 -0.00051 -0.17695 0.27112 -0.13081 0.35386 0.20778 -0.12981 -0.00165 -0.36536 0.00239 -0.11656 0.19091 -0.54543 -0.00829 -0.15354 0.00267 0.30238 -0.00592 -0.40552 -0.04351 -0.14129 0.10667 -0.02089 0.02666 -0.00995 -0.00057 0.00176 0.00257 -0.00059 -0.00054 0.00006 0.00001 -0.06392 -0.08363 0.00077 -0.05601 -0.06019 -0.00338 -0.04209 -0.20282 0.07281 0.48558 0.09273 -0.42170 0.07180 -0.18372 0.07221 -0.11460 0.00198 0.25971 0.03218 0.02981 -0.05262 0.04310 -0.38495 0.40579 0.15865 0.09408 -0.19232 -0.08293 -0.39224 0.41881 -0.01736 0.05233 -0.25455 0.05947 -0.00017 0.05822 -0.00361 0.00066 0.00077 -0.00033 -0.00010 -0.00009 0.00001 0.00000 -0.01113 -0.01458 0.00013 -0.00930 -0.01046 -0.00562 0.24436 -0.03515 -0.25606 0.09944 -0.53356 -0.07328 -0.41220 -0.03276 0.01104 -0.01830 0.00058 0.04639 0.00671 -0.16704 -0.00854 -0.25062 -0.06749 0.05880 0.02529 -0.62018 -0.01875 0.53371 -0.06080 0.06714 0.00877 0.00991 -0.04059 0.00997 -0.00003 0.00857 -0.00060 0.00013 0.00014 0.00003 0.00183 0.00189 -0.00044 -0.00041 -0.01386 -0.01034 0.00974 -0.00947 -0.00310 -0.08236 -0.00179 -0.10694 -0.00029 -0.00541 0.00029 0.18152 -0.00027 -0.20633 0.21691 -0.07182 0.51206 0.52974 0.11653 0.00264 0.35406 -0.00573 0.63828 -0.59904 1.05393 0.01693 0.23159 -0.00108 -0.52430 0.24289 0.58818 0.19296 0.11128 0.20882 -1.08765 0.81763 0.03105 0.01212 -0.12315 -0.10558 0.00134 0.00033 -0.00062 0.00022 -0.00222 -0.01304 -0.00455 -0.00707 -0.01836 0.01483 -0.01094 -0.07471 0.03142 0.21197 0.04666 -0.17923 0.04724 -0.16258 0.12892 -0.11632 -0.06974 0.41195 -0.16892 -0.01212 0.31028 0.01231 0.14356 -0.66125 0.02574 -0.12464 0.33706 0.18334 0.77271 -1.17139 -0.12664 -0.05131 0.28744 0.42678 -0.01775 0.69812 0.02553 -0.02902 -0.00865 -0.09185 0.00024 0.00006 -0.00010 0.00004 -0.00041 -0.00233 -0.00081 -0.00100 -0.00327 0.00117 0.06542 -0.01298 -0.11042 0.04347 -0.26738 -0.03117 -0.27227 -0.02892 0.02048 -0.01996 -0.01130 0.07134 -0.02874 0.05964 0.05354 -0.06557 0.02393 -0.10116 0.00600 0.83719 0.03293 -1.17355 0.12284 -0.18989 -0.04087 -0.01140 0.04315 0.07522 -0.00308 0.12520 0.00419 -0.00516 -0.00158 -0.01627 -0.39678 0.42378 0.00000 0.00001 -0.06048 0.08806 0.04105 0.04425 -0.02645 0.06059 0.00116 -0.04942 -0.00011 -0.00212 -0.00003 -0.00368 0.00001 -0.01982 0.01244 0.01201 0.03953 -0.04717 0.01263 0.00018 -0.01328 -0.00026 0.01991 0.01309 0.01210 -0.00043 -0.01624 0.00035 -0.00404 -0.00394 -0.00170 0.01067 0.02471 -0.01133 0.10336 0.10900 -0.01172 -0.00382 -1.22365 1.22383 -0.31391 0.33532 0.00004 0.00005 -0.08028 0.11705 0.05471 0.05913 -0.03542 0.08084 0.00155 -0.06619 -0.00016 -0.00311 -0.00003 -0.00474 0.00001 -0.02701 0.01685 0.01655 0.05342 -0.06258 0.01780 0.00025 -0.01608 -0.00038 0.02708 0.01549 0.01519 -0.00060 -0.02687 0.00057 -0.00579 -0.00667 -0.00358 0.01717 0.03763 -0.01901 0.17308 0.18331 0.00800 0.00258 1.33181 -1.33731 -0.00619 0.00615 -0.00020 -0.00039 0.23258 -0.34197 -0.16149 -0.17618 0.10448 -0.23441 -0.00446 0.19670 0.00093 0.01722 -0.00006 0.00779 -0.00002 0.08422 -0.04910 -0.05616 -0.15831 0.15335 -0.07028 -0.00100 -0.00920 0.00161 -0.06864 0.01604 -0.00610 0.00216 0.18869 -0.00387 0.02495 0.05425 0.05463 -0.10923 -0.21378 0.18437 -1.50063 -1.66573 0.01517 0.01586 -0.31327 0.35237 0.00629 -0.00506 0.00125 0.00081 0.15744 -0.26887 -0.13256 -0.18108 0.13955 -0.31400 -0.00625 0.21136 -0.00441 -0.07429 0.00167 0.11511 -0.00004 0.25933 -0.19249 -0.07659 -0.61577 1.13290 -0.22311 -0.00302 1.13325 0.00494 -0.77066 -0.88822 -0.50467 -0.00090 -0.02109 -0.00443 0.08603 -0.38730 -0.89435 -0.08796 -0.68360 -0.73467 2.89843 3.95849 -0.07655 -0.01484 0.36977 -0.52568 -0.00102 0.00105 -0.00014 -0.00007 0.12506 -0.12703 -0.06524 0.01808 -0.02763 0.28301 0.00642 -0.29900 0.00455 0.07648 0.00035 0.34493 0.00022 0.17772 -0.27143 -0.13128 -0.35388 0.20885 0.12968 0.00152 -0.36557 -0.00256 0.11816 0.19261 0.54475 -0.00791 0.15434 -0.00232 0.30075 0.00443 -0.40560 0.04329 -0.14234 -0.10692 0.02089 0.02690 0.00997 0.00057 -0.00177 0.00257 0.00055 -0.00057 0.00006 0.00001 -0.06339 0.08310 0.00050 -0.05594 0.06008 -0.00221 -0.04206 0.20158 0.07283 0.48590 -0.09273 0.42315 0.07180 -0.18299 0.07109 0.11405 0.00052 -0.25884 0.03272 0.02982 0.05110 0.04309 -0.38446 -0.40498 0.16092 -0.09412 -0.19168 -0.08294 0.39316 0.41915 0.01568 0.05251 0.25396 0.05904 -0.00009 -0.05810 -0.00357 0.00066 0.00077 0.00034 0.00010 -0.00010 0.00001 0.00000 -0.01112 0.01458 0.00013 -0.00930 0.01045 -0.00562 0.24436 0.03515 -0.25603 0.09942 0.53358 0.07329 -0.41220 -0.03276 0.01104 0.01830 0.00057 -0.04639 0.00671 -0.16704 0.00853 -0.25062 -0.06749 -0.05880 0.02530 0.62017 -0.01875 0.53371 0.06075 0.06720 -0.00876 0.00991 0.04059 0.00997 -0.00003 -0.00857 -0.00060 0.00013 0.00014 -0.00003 0.00170 -0.00201 0.00045 0.00041 0.01387 -0.01040 -0.00972 0.00950 -0.00318 0.08229 0.00184 -0.10725 0.00016 0.00452 0.00048 0.18077 0.00008 0.20701 -0.21745 -0.07229 -0.51178 0.53142 -0.11583 -0.00259 0.35536 0.00568 -0.63889 -0.60180 -1.05400 0.01643 -0.23298 0.00033 -0.52088 -0.23844 0.58764 -0.19274 0.11248 -0.21059 1.08772 0.82053 -0.03116 -0.01200 0.12318 -0.10596 -0.00131 0.00041 -0.00062 0.00023 -0.00216 0.01299 -0.00459 -0.00703 0.01835 0.01518 -0.01093 0.07427 0.03141 0.21199 -0.04665 0.17999 0.04724 -0.16173 0.12803 0.11600 -0.07186 -0.40974 -0.16940 -0.01213 -0.30881 0.01234 0.14091 0.65874 0.02135 0.12471 0.33609 0.18334 -0.77394 -1.17302 0.12906 -0.05211 -0.28698 0.42590 -0.01323 -0.69471 0.02540 -0.02907 -0.00814 0.09141 -0.00023 0.00007 -0.00010 0.00004 -0.00041 0.00233 -0.00081 -0.00100 0.00327 0.00117 0.06542 0.01298 -0.11041 0.04346 0.26738 0.03118 -0.27227 -0.02891 0.02048 0.01995 -0.01130 -0.07134 -0.02874 0.05964 -0.05354 -0.06557 0.02393 0.10115 0.00598 -0.83718 0.03292 -1.17355 -0.12269 -0.19000 0.04086 -0.01140 -0.04315 0.07522 -0.00307 -0.12519 0.00419 -0.00517 -0.00157 0.01627 0.00000 0.00001 0.59305 -0.00005 -0.10941 0.00000 -0.00994 -0.06588 0.00000 -0.05195 -0.00081 0.00000 0.00055 0.00584 0.00000 0.00000 0.00002 0.06635 -0.07835 0.00000 -0.02761 0.00000 0.00092 0.00002 0.00000 -0.00071 0.04396 0.00000 0.01673 0.00000 -0.06928 0.00143 0.00001 -0.01834 0.00000 0.05481 0.00000 0.09994 -0.00104 0.00000 -1.62049 0.68931 0.01257 0.00000 0.00000 0.00009 0.44339 0.00007 -0.14122 0.00000 -0.01288 -0.08623 0.00000 -0.06860 -0.00108 0.00000 0.00073 0.00752 0.00000 0.00000 0.00001 0.08710 -0.10354 0.00000 -0.03734 0.00000 0.00087 0.00004 0.00000 -0.00113 0.06660 0.00000 0.02568 0.00000 -0.11356 0.00236 0.00001 -0.03064 0.00000 0.09115 0.00000 0.16763 0.00069 0.00000 1.76470 -0.75796 -0.01863 0.00000 -0.00001 -0.00026 0.01302 -0.00063 0.42943 -0.00001 0.03900 0.28518 0.00000 0.23593 0.00379 0.00000 -0.00284 -0.02648 0.00000 0.00000 0.00047 -0.24545 0.30227 -0.00001 0.13130 0.00001 0.03837 -0.00014 0.00000 0.00837 -0.46116 0.00000 -0.21965 0.00000 0.92008 -0.01973 -0.00011 0.26821 0.00000 -0.78911 0.00003 -1.75866 0.12882 0.00000 -0.39594 0.20746 0.02622 0.00000 0.00010 0.00306 -0.01092 0.00266 0.22290 0.00000 0.02135 0.22935 0.00000 0.24076 0.00438 0.00000 0.00028 -0.02084 0.00000 0.00000 -0.00381 -1.15439 1.51521 -0.00005 0.09500 0.00004 -1.17538 -0.00331 -0.00001 -0.01647 1.44371 0.00000 1.77168 0.00000 -0.56668 0.01331 0.00029 -0.70628 -0.00002 1.32330 -0.00008 5.02102 -1.91503 0.00002 0.47625 -0.36622 -0.24968 0.00000 -0.00015 0.00001 0.00000 0.00000 -0.00008 0.36791 0.00063 0.00057 0.11829 -0.00079 0.00019 0.45142 -0.00002 0.00005 -0.00001 -0.01528 0.00023 -0.00046 0.00027 -0.21910 -0.00153 0.73478 0.00116 -0.00013 -0.79434 -0.00023 0.00089 -0.08349 -0.00031 0.00551 -0.00003 -0.00011 -0.06151 0.00066 0.21994 -0.00028 0.18586 -0.00016 0.00009 0.15522 -0.00001 0.00002 0.00000 -0.00453 0.00000 -0.00013 -0.00025 0.00018 0.04047 0.00077 -0.29986 -0.27602 0.00024 0.38038 -0.09415 0.00094 0.01046 -0.02399 0.00000 -0.00003 -0.11162 0.22419 -0.13717 -0.00044 0.72824 0.00154 -0.55498 0.06098 -0.00166 0.11174 -0.42912 -0.00017 0.14731 0.00001 0.01497 0.05339 0.00001 -0.32866 0.00045 0.13603 0.00038 0.08044 -0.04161 0.00032 0.00452 -0.00897 0.00207 -0.00001 0.00000 -0.00002 -0.00004 0.00003 0.00713 0.00000 -0.05226 -0.04619 0.00000 0.05294 0.59739 0.00000 -0.05758 -0.00156 0.00000 0.00000 0.64121 0.04029 -0.02068 0.00000 0.12673 0.00001 -0.09380 -0.37727 0.00000 -0.63218 -0.07724 0.00000 0.02388 0.00000 -0.00149 -0.32656 0.00002 -0.05318 0.00000 0.02323 0.00000 0.01456 -0.00721 0.00000 0.00074 -0.00158 0.00035 0.00000 0.00545 -0.00019 -0.00001 0.00001 0.00009 -0.01686 0.00000 0.00015 0.03575 -0.00001 0.00007 -0.06391 -0.00005 -0.00049 0.00314 0.17664 0.00012 -0.00025 0.00072 0.10058 -0.00274 1.73673 -0.00310 0.00010 2.36145 0.00053 -0.00397 -1.71823 -0.00030 -0.01101 0.00051 0.00050 0.07450 -0.00474 -2.26236 0.00024 -2.21457 0.00381 0.00528 4.15687 0.00016 -0.00043 0.00054 -0.48874 0.00012 0.00340 0.00269 -0.00272 -0.04188 -0.00003 -0.00052 -0.07307 0.00007 0.00428 -0.03255 -0.00013 0.02498 0.23581 0.00001 0.00037 -0.05622 0.12172 -0.34599 0.00023 1.30647 0.00364 1.47912 -0.04385 0.00492 -0.25728 1.89769 -0.00357 0.15031 -0.00002 -0.24885 -0.24081 -0.00079 2.31311 -0.00467 -0.11372 -0.00459 -1.84874 -2.52243 0.00865 -0.07751 0.20533 -0.25925 -0.00102 0.00002 0.00059 0.00045 -0.00049 -0.00725 0.00000 0.00000 -0.01279 0.00000 -0.00280 0.18996 0.00000 -0.06544 0.04446 0.00000 0.00000 0.33279 0.02318 -0.05336 0.00000 0.22298 0.00002 0.24937 0.32529 0.00001 1.42569 0.33729 -0.00001 0.03198 -0.00001 -0.02256 1.54630 -0.00016 0.38299 0.00000 -0.01401 -0.00001 -0.32241 -0.43757 0.00003 -0.01267 0.03593 -0.04479 0.00000 0.00000 0.00000 0.00006 0.59300 -0.03577 0.00000 -0.11662 0.05029 0.00000 -0.00111 -0.00069 0.00000 -0.00291 -0.02809 0.00000 0.00000 0.00062 -0.08743 -0.00975 0.00000 -0.02706 0.00000 0.02412 0.00055 0.00000 -0.00022 -0.01264 0.00000 -0.01057 0.00000 -0.02237 0.00004 0.00001 -0.02673 0.00000 0.12105 0.00000 -0.07840 -0.03553 0.00000 -0.68949 -1.62047 0.01194 0.00000 0.00000 0.00006 0.00014 0.44330 -0.04608 0.00000 -0.15011 0.06502 0.00000 -0.00181 -0.00092 0.00000 -0.00384 -0.03697 0.00000 0.00000 0.00082 -0.11519 -0.01283 0.00000 -0.03427 0.00000 0.03616 0.00068 0.00000 -0.00033 -0.01640 0.00000 -0.01392 0.00000 -0.04317 0.00024 0.00002 -0.04386 0.00000 0.19044 0.00000 -0.13335 -0.05971 0.00000 0.74583 1.77023 -0.01751 0.00000 -0.00002 -0.00053 -0.00074 0.01333 0.13518 0.00000 0.43765 -0.18676 0.00000 0.00767 0.00304 0.00000 0.01191 0.10720 0.00000 0.00000 -0.00247 0.32889 0.03307 0.00000 0.05436 0.00000 -0.23018 -0.00084 0.00000 0.00149 0.04675 0.00000 0.05485 0.00000 0.48467 -0.00597 -0.00013 0.32476 0.00000 -1.43997 -0.00002 1.41017 0.62213 0.00000 -0.13304 -0.42436 0.03866 0.00000 0.00006 0.00190 0.00413 -0.01058 0.04519 0.00000 0.34508 -0.22613 0.00000 -0.02314 0.00129 0.00000 0.02497 0.36988 0.00000 0.00001 -0.00504 1.48541 0.36179 0.00002 0.85322 0.00001 0.86422 -0.00938 0.00000 0.00376 0.83792 0.00000 -0.17606 0.00001 -0.77403 0.02591 -0.00048 1.16294 0.00003 2.22874 0.00007 -4.33165 -1.81684 0.00000 -0.00025 0.60672 -0.13307 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00016 0.03672 -0.00014 -0.00082 0.55506 0.00043 0.00009 -0.16128 0.00021 -0.00051 -0.00024 -0.07871 -0.00010 -0.00017 0.00109 -0.51835 -0.00030 -0.28049 0.00161 -0.00028 -0.07418 0.00016 -0.00060 -0.51306 0.00025 -0.00892 -0.00041 -0.00002 -0.60605 -0.00103 -0.64941 -0.00060 0.10230 0.00040 -0.00020 -0.03144 -0.00001 -0.00002 -0.00002 -0.00145 0.00000 -0.00011 -0.00009 0.00032 0.07757 0.00007 0.06821 0.39420 0.00116 -0.20426 -0.04389 -0.00034 -0.10212 0.24632 0.00000 -0.00016 0.05082 0.08140 -0.52637 -0.00107 0.14684 -0.00058 -0.77219 0.13539 -0.00016 -0.07658 0.28598 -0.00107 -0.11886 -0.00002 0.19729 0.00781 -0.00142 0.38372 -0.00134 0.28656 0.00022 -0.19100 0.09486 -0.00007 0.00677 0.00799 0.00916 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.01273 0.00000 0.00817 0.07337 0.00000 -0.04184 0.21761 0.00000 0.64706 0.00450 -0.00002 0.00000 -0.27395 0.00613 -0.09750 0.00000 0.02495 0.00000 -0.12797 -0.79260 0.00000 0.44107 0.05135 0.00000 -0.01963 0.00000 0.03637 -0.05295 -0.00003 0.06992 0.00000 0.05621 0.00000 -0.03050 0.01819 0.00000 0.00142 0.00155 0.00171 0.00000 -0.00204 0.00006 -0.00001 0.00000 0.00005 0.03373 0.00000 -0.00010 0.14800 0.00025 0.00003 0.06544 0.00012 -0.00029 -0.00453 0.00245 -0.00009 -0.00031 0.00223 -1.45939 -0.00222 -0.92163 -0.00384 0.00029 -0.28932 -0.00036 0.00054 2.57639 0.00031 0.03139 -0.00035 -0.00011 2.03594 0.00112 3.25266 0.00179 2.66052 0.00265 0.00188 -2.15836 0.00025 -0.00024 0.00020 0.23112 0.00004 0.00140 0.00274 -0.00124 -0.02563 0.00007 -0.00008 0.04638 0.00031 -0.11741 -0.01519 0.00014 -0.05855 0.14024 -0.00001 0.00001 0.04496 0.15281 -1.08273 -0.00300 1.07592 -0.00191 1.84296 -0.13908 -0.00059 0.17911 -0.25157 0.00536 -0.16009 0.00006 0.17814 0.05161 0.00431 -0.17793 0.00677 -0.86383 0.00555 -1.24305 -0.91360 -0.00449 -0.11921 0.11260 -0.09427 0.00048 0.00001 0.00025 0.00048 -0.00016 -0.00476 0.00000 -0.00104 0.00933 0.00000 -0.02294 0.06727 0.00000 0.36831 0.00174 -0.00001 0.00000 -0.23598 0.01547 -0.20086 0.00000 0.19056 0.00000 0.32212 0.88735 -0.00001 -1.03949 -0.05164 0.00001 -0.03514 0.00000 0.03679 -0.35457 0.00002 -0.03275 0.00001 -0.16860 0.00002 -0.20502 -0.15941 -0.00001 -0.02181 0.01770 -0.01676 0.00000 -0.00012 -0.00015 -0.00033 -0.00012 0.02136 -0.00600 0.10557 -0.14492 -0.22278 0.05104 0.00139 0.09103 -0.00393 -0.04217 -0.00014 0.04624 0.00191 -0.12322 -0.08912 -0.11746 0.00406 0.08118 0.13476 0.00375 0.13757 0.00393 -0.10726 0.16911 -0.20271 -0.00820 0.64603 -0.01429 -0.23926 0.17658 -0.40135 0.56076 0.90624 0.39388 0.17015 -0.25577 0.02218 0.00059 0.01088 0.01495 -0.00079 0.00057 0.00070 0.00168 -0.01301 0.01058 0.00120 -0.06323 -0.09283 -0.00587 0.00013 0.12250 -0.00463 -0.08006 -0.00320 0.04709 0.00359 -0.80237 -0.89863 -1.69921 0.24796 -0.79649 0.34247 0.01106 -0.02565 -0.00938 0.05184 1.31629 0.05733 0.02196 -0.15816 -0.00058 1.39388 -0.27202 2.26330 -1.38916 0.62529 0.10223 -0.27312 -0.82723 -0.07256 -0.07208 -0.03851 0.09818 0.00011 -0.00016 -0.00033 -0.00012 0.02136 0.00600 0.10557 -0.14492 0.22278 0.05104 0.00139 -0.09103 -0.00393 -0.04217 0.00014 -0.04624 0.00191 -0.12323 -0.08912 0.11746 0.00406 -0.08118 0.13476 0.00375 -0.13757 0.00393 -0.10726 -0.16911 -0.20271 0.00819 0.64604 -0.01429 0.23911 0.17676 0.40135 0.56076 -0.90625 0.39385 0.17016 0.25577 0.02218 0.00059 0.01088 -0.01495 0.00082 0.00052 0.00070 0.00168 -0.01302 -0.01058 0.00120 -0.06323 0.09283 -0.00587 0.00013 -0.12250 -0.00463 -0.08006 0.00320 -0.04709 0.00359 -0.80240 -0.89857 1.69924 0.24791 0.79649 0.34247 0.01106 0.02566 -0.00939 0.05182 -1.31629 0.05735 -0.02196 -0.15819 -0.00057 -1.39366 -0.27305 -2.26331 -1.38916 -0.62530 0.10219 -0.27310 0.82724 -0.07256 -0.07208 -0.03851 -0.09818 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S 1.13277 0.85881 0.99337 0.91284 0.94236 1.25393 1.09387 0.24188 0.39924 0.38870 1.13277 0.85881 0.99337 0.91284 0.94069 1.25560 1.09387 0.24098 0.40014 0.38870 1.15971 0.83076 0.92220 0.48657 0.97072 0.93965 0.99157 0.06663 0.15472 0.28651 1.15917 0.83141 0.83762 0.69744 1.02724 0.85305 1.22900 0.21536 0.10705 0.50738 0.48178 0.16355 0.48178 0.16355 Mulliken charges: 1 1 2 3 4 5 6 O O N N H H -0.217776 -0.217779 0.190956 -0.464730 0.354664 0.354665 0.00000 3.74575746e-03 -1.79497848e+00 -3.36121620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0095 -4.5624 -0.8543 4.6417 -24.7200 -19.2513 -22.7800 -0.0115 -0.0022 1.0427 -2.4696 2.9991 -0.5296 -0.0115 -0.0022 1.0427 0.0435 -10.3513 5.1665 -0.0084 -7.1376 0.1985 -0.0037 1.6073 -1.6393 0.0038 -112.7632 -100.2686 -22.8942 -0.0416 0.0070 0.0154 -3.4162 0.0204 -9.8641 -30.9529 -21.5859 -24.3021 -1.1591 0.0022 0.0058 0 -260.7562128 5.819E-9 5.38E-4 -1.836051,2.229765,-0.393714,-0.0085185,-0.0016373,0.7752558 C01 [X(H2N2O2)] 0.0037458 -1.7949785 -0.3361216 @ 0.000180283 -0.000055834 -0.000018447 -0.000176306 -0.000057873 -0.000018800 -0.000005912 0.001665598 0.000362020 0.000002350 -0.001409802 -0.000400632 -0.000190869 -0.000071548 0.000037923 0.000190454 -0.000070539 0.000037937 60.0122 AuxInfo=1/0/N:4,3,1,2/E:(3,4)/CRV:3.1,4.1/rA:6O1O1NNHH/rB:;s1s2;s3;s4;s4;/rC:;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000024534 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 12 C1[X(H2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 60.0122 0 1 AuxInfo=1/0/N:4,3,1,2/E:(3,4)/CRV:3.1,4.1/rA:6O1O1NNHH/rB:;s1s2;s3;s4;s4;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27571.inp" -scrdir="/scratch/" chk=000024534-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 000024534 1 2 3 4 5 6 16 16 14 14 1 1 15.9949146 15.9949146 14.0030740 14.0030740 1.0078250 1.0078250 0 0 2 2 1 1 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| 0.001668 0.000538 0.016189 0.004588 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.839107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 122.6426297161 44 104 44 16 16 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 6 6 6 1.00e+00 60 F 0 0 0 0 0 0 60.0122 AuxInfo=1/0/N:4,3,1,2/E:(3,4)/CRV:3.1,4.1/rA:6O1O1NNHH/rB:;s1s2;s3;s4;s4;/rC:;;;;;; 0.000000 2.307080 0.000000 1.288726 1.288732 0.000000 2.277752 2.277760 1.389456 0.000000 3.183612 2.440281 2.062719 1.017830 0.000000 2.440275 3.183622 2.062721 1.017831 1.812013 0.000000 H2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 60.0122 AuxInfo=1/0/N:4,3,1,2/E:(3,4)/CRV:3.1,4.1/rA:6O1O1NNHH/rB:;s1s2;s3;s4;s4;/rC:;;;;;; 11.4482432 11.4281459 5.7191390 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= 406 NPrTT= 2170 LenC2= 404 LenP2D= 1749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 44 RedAO= T EigKep= 8.39D-03 NBF= 44 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 44 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= 44 44 44 44 44 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -260.507417481536 -260.586419885742 -0.079002404206 -260.681612850147 -0.095192964405 -260.431327886746 0.250284963401 -260.728542102034 -0.297214215288 -260.751951411707 -0.023409309673 -260.755796566096 -0.003845154389 -260.756162099714 -0.000365533618 -260.756178437869 -0.000016338155 -260.756179326476 -0.000000888607 -260.756200246691 -0.000020920215 -260.756200249288 -0.000000002598 -260.756200247349 0.000000001939 -260.756200251424 -0.000000004075 -260.756200251608 -0.000000000183 -260.756200251638 -0.000000000030 -260.756200251639 -0.000000000001 -260.756200252 17 2.598276181406e+02 -8.589969307376e+02 2.157704826292e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1380441. IVT= 24970 IEndB= 24970 NGot= 939524096 MDV= 939008582 LenX= 939008582 LenY= 939006205 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= 990 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= 6. Will process 7 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111 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= 939523988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1355733. 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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 2.13D-15 4.76D-09 XBig12= 1.19D+02 9.99D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.13D-15 4.76D-09 XBig12= 1.20D+02 3.07D+00. 18 vectors produced by pass 2 Test12= 2.13D-15 4.76D-09 XBig12= 1.00D+00 3.18D-01. 18 vectors produced by pass 3 Test12= 2.13D-15 4.76D-09 XBig12= 3.41D-04 6.21D-03. 16 vectors produced by pass 4 Test12= 2.13D-15 4.76D-09 XBig12= 2.46D-07 1.85D-04. 3 vectors produced by pass 5 Test12= 2.13D-15 4.76D-09 XBig12= 2.52D-11 1.80D-06. 1 vectors produced by pass 6 Test12= 2.13D-15 4.76D-09 XBig12= 1.59D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 92 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 23.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 30.682 0.000 32.628 0.013 0.000 8.433 64.200 -0.002 100.440 0.137 0.000 10.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT30.600S 2017-04-28T13:17:25.000+02:00 -18.80396 -18.80395 -14.24853 -14.08474 -1.13638 -0.97036 -0.89127 -0.64230 -0.54601 -0.50090 -0.49014 -0.43888 -0.27948 -0.27552 -0.27045 -0.24611 -0.11297 0.01502 0.05733 0.08110 0.13655 0.22025 0.34901 0.38008 0.41974 0.47703 0.48578 0.55860 0.57757 0.64297 0.66150 0.71531 0.76104 0.76399 0.77893 0.90226 1.06947 1.14093 1.56179 1.76445 31.09753 31.33678 41.43482 41.56098 1-A. Mulliken charges: 1 1 2 3 4 5 6 O O N N H H -0.217772 -0.217775 0.190993 -0.464767 0.354660 0.354660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 O O N N -0.217772 -0.217775 0.190993 0.244553 0.00000 -1.82596977e+00 -6.96181487e-05 2.22428893e-02 3.06821091e+01 -1.76251544e-04 3.26282770e+01 1.28203922e-02 4.22605130e-06 8.43273362e+00 -31.3331 -24.3729 -21.7667 -0.0011 0.0004 0.0005 253.2951 481.9436 503.9304 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 253.2943 481.9387 503.9270 616.6820 683.7738 952.4627 1087.6765 1250.1057 1461.1201 1544.9551 3519.4510 3717.6626 1.2315 1.0484 2.9652 10.0469 11.4367 8.6104 1.6981 12.5006 5.3745 1.1146 1.0385 1.1138 0.0466 0.1435 0.4437 2.2512 3.1505 4.6022 1.1837 11.5100 6.7602 1.5675 7.5792 9.0698 429.0807 0.0612 0.0441 6.2391 2.2415 12.9230 25.8556 313.1147 206.0785 68.3343 67.0837 74.8384 8 8 7 7 1 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.13 0.01 0.00 0.70 0.01 0.00 0.70 0.01 0.00 -0.03 -0.01 0.00 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 -0.03 -0.71 -0.03 -0.03 0.71 0.19 0.05 0.00 -0.19 0.05 0.00 0.00 0.15 0.00 0.00 -0.19 0.00 0.48 -0.44 0.10 -0.48 -0.44 -0.10 -0.30 0.34 0.00 -0.30 -0.34 0.00 0.21 0.00 0.00 0.41 0.00 0.00 0.43 0.00 0.01 0.43 0.00 0.01 0.00 0.00 0.25 0.00 0.00 0.25 0.00 0.00 -0.79 0.00 0.00 0.17 0.01 0.00 0.33 0.01 0.00 0.33 0.15 0.36 0.00 0.15 -0.36 0.00 0.18 0.00 0.00 -0.45 0.00 0.00 -0.48 -0.01 -0.01 -0.48 0.01 -0.01 0.07 0.08 0.00 -0.07 0.08 0.00 0.00 -0.07 0.00 0.00 -0.15 0.00 -0.66 0.19 -0.01 0.66 0.19 0.01 -0.21 -0.24 0.00 -0.21 0.24 0.00 0.77 0.00 0.00 -0.25 0.00 0.00 -0.27 0.00 -0.01 -0.27 0.00 -0.01 0.06 0.17 0.00 -0.06 0.17 0.00 0.00 -0.49 0.00 0.00 0.13 0.00 0.56 -0.17 0.00 -0.56 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.61 0.36 0.01 -0.61 -0.36 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.32 0.63 -0.01 0.32 -0.63 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 -0.32 -0.63 0.01 0.32 -0.63 -0.01 298.150 1.00000 1 2 3 4 5 6 8 8 7 7 1 1 15.99491 15.99491 14.00307 14.00307 1.00783 1.00783 62.01163 157.64351 157.92074 315.56170 -0.00231 1.0 -8.1E-4 1.0 0.00231 0.0 0.0 8.1E-4 1.0 asymmetric 1 0.54943 0.54846 0.27448 11.44824 11.42815 5.71914 96138.2 364.43 693.40 725.04 887.27 983.80 1370.38 1564.92 1798.62 2102.22 2222.84 5063.70 5348.88 0.036617 0.040755 0.041699 0.010380 -260.719583 -260.715445 -260.714501 -260.745820 25.574 13.155 65.916 0.000 0.000 0.000 0.889 2.981 38.294 0.889 2.981 23.578 23.797 7.193 4.045 1 0.664 1.757 1.708 2 0.838 1.290 0.705 3 0.859 1.241 0.648 4 0.976 0.997 0.422 0.168078e-04 -4.774490 -10.993668 0.116996e+13 12.068172 27.787992 0.275994e-16 -16.559101 -38.128738 1 0.769324e+00 -0.113890 -0.262242 2 0.346451e+00 -0.460358 -1.060013 3 0.325006e+00 -0.488108 -1.123911 4 0.237971e+00 -0.623476 -1.435606 0.192115e+01 0.283561 0.652923 1 0.141753e+01 0.151532 0.348915 2 0.110830e+01 0.044657 0.102827 3 0.109635e+01 0.039948 0.091983 4 0.105374e+01 0.022734 0.052348 0.100000e+01 0.000000 0.000000 0.191940e+08 7.283165 16.770107 0.317283e+05 4.501446 10.364963 000024534 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6412 -0.0002 0.0565 4.6415 -19.2857 -24.7199 -23.0356 0.0002 -0.1065 0.0000 3.0614 -2.3728 -0.6885 0.0002 -0.1065 0.0000 -12.2999 -0.0009 0.0464 -7.7507 0.0002 0.1818 1.8692 0.0001 0.0393 0.0000 -102.4690 -112.7631 -18.8040 -0.0002 -0.3463 0.0009 0.0000 -0.0869 0.0000 -31.5183 -25.5284 -21.3882 0.0000 -0.0820 -0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -260.7562003 5.107E-9 5.382E-4 0.0366171 0.0407549 C01 [X(H2N2O2)] 0.0037457 -1.7949031 -0.3361087 -0.8239494 -0.2347059 -0.0393643 -0.146025 -0.551857 -0.054648 -0.0244939 -0.0550839 -0.2459001 -0.8255221 0.233562 0.039583 0.1448853 -0.5502741 -0.0544811 0.0247153 -0.0549778 -0.2459012 1.4633712 -0.0008266 -0.0005556 -0.0008274 1.8606583 0.2708713 -0.0005652 0.2753446 0.3246751 -0.2088978 0.0019563 0.0001446 0.0019521 -1.1466108 -0.0680546 0.0001299 -0.0611975 -0.7278674 0.1972546 0.071725 0.0105142 0.0454133 0.1942852 -0.0468219 0.0050314 -0.052032 0.4474966 0.1977435 -0.0717108 -0.0103219 -0.0453983 0.1937983 -0.0468657 -0.0048175 -0.0520535 0.4474969 32.6282662|0.0052969|30.0276922|-0.0076935|3.7593132|9.0871612 0.40398802 0.16340538 0.18359241 0.02839014 0.02709896 0.03219755 -0.08138968 0.00981476 0.00180536 0.40532973 -0.01028375 0.03137472 0.00161012 -0.16247435 0.18223173 -0.00181333 0.00160271 0.02254428 -0.02849641 0.02697746 0.03219836 -0.31289862 -0.11128394 -0.01949088 -0.31380802 0.11065897 0.01955668 0.75428288 -0.11129524 -0.16531677 -0.01689789 0.11066960 -0.16439026 -0.01681450 0.00038274 0.57357372 -0.01936706 -0.01676063 -0.07184783 0.01943220 -0.01667779 -0.07184845 -0.00013511 0.06719731 0.20237395 -0.01272624 -0.06271856 -0.01079457 -0.01315329 0.06285648 0.01083796 -0.13653629 0.00017129 0.00006224 0.93417096 -0.03982802 -0.04665487 -0.01059298 0.03996662 -0.04622600 -0.01054714 0.00017079 -0.21842045 -0.03008750 0.00072955 0.58433028 -0.00683543 -0.01074892 0.01293571 0.00687963 -0.01071928 0.01293559 0.00006630 -0.03208003 -0.04758744 -0.00021581 0.10609304 0.03505605 0.00453269 0.00223255 0.00036125 -0.00152627 0.00143239 0.00026815 0.00455469 0.00437310 0.00076461 -0.38526134 -0.15479689 -0.03140859 0.38057612 0.00139137 -0.00572958 -0.00197147 0.00337202 0.00275412 0.00075440 -0.04015478 -0.01279776 -0.00183433 -0.14262881 -0.13713144 -0.02633862 0.16242011 0.14109059 0.00031632 -0.00186783 0.00529055 0.00068782 0.00067857 -0.00112022 -0.00690986 -0.00071682 -0.00554518 -0.03081412 -0.02749774 -0.00667020 0.03337326 0.02648523 0.01059947 -0.00150616 -0.00145021 -0.00027130 0.00454753 -0.00218973 -0.00035304 0.00440536 -0.00430149 -0.00075688 -0.38649380 0.15375795 0.03151389 -0.00287590 0.01560011 0.00334657 0.38192297 -0.00338974 0.00273409 0.00075326 -0.00134864 -0.00574431 -0.00197293 0.04022622 -0.01264848 -0.00183705 0.14159005 -0.13589753 -0.02620619 -0.01566126 0.01181407 0.00291858 -0.16141662 0.13974216 -0.00069065 0.00067571 -0.00112027 -0.00030859 -0.00186908 0.00529044 0.00691287 -0.00068807 -0.00554506 0.03092430 -0.02736767 -0.00666971 -0.00335869 0.00290479 -0.00255442 -0.03347923 0.02634433 0.01059902 -0.00017649 0.00004838 0.00002406 0.00017217 0.00005229 0.00002458 0.00000638 -0.00166788 -0.00037044 -0.00000236 0.00140552 0.00040179 0.00019290 0.00008156 -0.00003991 -0.00019260 0.00008014 -0.00004007 0.000176491 -0.000048380 -0.000024062 -0.000172168 -0.000052289 -0.000024584 -0.000006383 0.001667883 0.000370444 0.000002357 -0.001405517 -0.000401786 -0.000192899 -0.000081562 0.000039913 0.000192601 -0.000080135 0.000040075 60.0122 AuxInfo=1/0/N:4,3,1,2/E:(3,4)/CRV:3.1,4.1/rA:6O1O1NNHH/rB:;s1s2;s3;s4;s4;/rC:;;;;;;