Gaussian 16 4-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 24 24 47 47 494 (5D, 7F) def2TZVP 66 C1[X(C14H10)] RM06 def2TZVP SP # m06/def2tzvp scrf=(smd,solvent=generic,read) 168.14979999999997 0 1 AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s5;s6;s8;s13;s14;s15;/rC:3.6559,-.7132,0;2.4771,-1.4073,0;1.2218,-.7225,0;1.2218,.7225,0;2.4771,1.4073,0;3.6559,.7132,0;0,-1.4043,0;0,1.4043,0;-1.2218,.7225,0;-1.2218,-.7225,0;-2.4771,-1.4073,0;-2.4766,-2.4936,0;-3.6559,-.7132,0;-3.6559,.7132,0;-2.4771,1.4073,0;0,-2.4913,0;4.6017,-1.2457,0;2.4766,-2.4936,0;2.4766,2.4936,0;4.6017,1.2457,0;0,2.4913,0;-4.6017,-1.2457,0;-4.6017,1.2457,0;-2.4766,2.4936,0; g16 Output=Anthracene_SMD_m06.log mem=60GB nprocshared=24 # m06/def2tzvp scrf=(smd,solvent=generic,read) 1/38=1,40=2,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32203,72=-2,74=-54/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Anthracene_B3LYP 564 A 494 A 794 564 765.8055796722 24 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 0 168.14979999999997 AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s5;s6;s8;s13;s14;s15;/rC:3.6559,-.7132,0;2.4771,-1.4073,0;1.2218,-.7225,0;1.2218,.7225,0;2.4771,1.4073,0;3.6559,.7132,0;0,-1.4043,0;0,1.4043,0;-1.2218,.7225,0;-1.2218,-.7225,0;-2.4771,-1.4073,0;-2.4767,-2.4936,0;-3.6559,-.7132,0;-3.6559,.7132,0;-2.4771,1.4073,0;0,-2.4913,0;4.6017,-1.2457,0;2.4767,-2.4936,0;2.4767,2.4936,0;4.6017,1.2457,0;0,2.4913,0;-4.6017,-1.2457,0;-4.6017,1.2457,0;-2.4767,2.4936,0; 0.000000 1.368029 0.000000 2.434135 1.429885 0.000000 2.825974 2.472191 1.445040 0.000000 2.426114 2.814566 2.472192 1.429885 0.000000 1.426339 2.426114 2.825974 2.434134 1.368029 0.000000 3.720690 2.477084 1.399159 2.452776 3.747105 4.224864 0.000000 4.224865 3.747105 2.452777 1.399160 2.477085 3.720691 2.808549 0.000000 5.084665 4.268252 2.838938 2.443651 3.761757 4.877776 2.452777 1.399159 0.000000 4.877777 3.761758 2.443651 2.838939 4.268254 5.084666 1.399159 2.452777 1.445041 0.000000 6.172178 4.954164 3.761757 4.268253 5.697854 6.489245 2.477084 3.747105 2.472193 1.429884 0.000000 6.385815 5.071445 4.100664 4.901239 6.305264 6.920409 2.705629 4.618139 3.452246 2.170553 1.086313 0.000000 7.311884 6.172178 4.877776 5.084666 6.489246 7.449704 3.720690 4.224865 2.825975 2.434134 1.368030 2.135567 0.000000 7.449704 6.489245 5.084665 4.877777 6.172179 7.311884 4.224864 3.720691 2.434135 2.825973 2.426115 3.416734 1.426339 0.000000 6.489246 5.697853 4.268253 3.761759 4.954166 6.172179 3.747105 2.477085 1.429885 2.472192 2.814567 3.900880 2.426114 1.368029 0.000000 4.065404 2.703875 2.149718 3.438200 4.618934 4.861508 1.086982 3.895531 3.438200 2.149717 2.703872 2.476652 4.065402 4.861506 4.618933 0.000000 1.085388 2.130768 3.420140 3.911203 3.398874 2.175231 4.604446 5.310189 6.147152 5.846993 7.080640 7.187526 8.274809 8.486815 7.559607 4.767306 0.000000 2.135567 1.086314 2.170554 3.452245 3.900880 3.416734 2.705629 4.618139 4.901239 4.100665 5.071445 4.953304 6.385815 6.920409 6.305264 2.476654 2.464376 0.000000 3.416735 3.900880 3.452246 2.170554 1.086314 2.135567 4.618139 2.705630 4.100665 4.901240 6.305265 7.029035 6.920410 6.385816 5.071447 5.566199 4.300951 4.987194 0.000000 2.175232 3.398875 3.911204 3.420139 2.130766 1.085388 5.310188 4.604445 5.846991 6.147152 7.559606 8.005345 8.486814 8.274808 7.080640 5.927949 2.491389 4.300952 2.464374 0.000000 4.861509 4.618934 3.438200 2.149719 2.703876 4.065405 3.895531 1.086982 2.149716 3.438200 4.618934 5.566199 4.861508 4.065403 2.703874 4.982513 5.927949 5.566200 2.476655 4.767305 0.000000 8.274809 7.080640 5.846992 6.147153 7.559607 8.486815 4.604446 5.310190 3.911205 3.420140 2.130768 2.464376 1.085388 2.175232 3.398875 4.767304 9.203428 7.187526 8.005347 9.534678 5.927948 0.000000 8.486815 7.559606 6.147152 5.846993 7.080641 8.274809 5.310189 4.604446 3.420140 3.911203 3.398875 4.300952 2.175232 1.085388 2.130767 5.927947 9.534679 8.005346 7.187527 9.203427 4.767304 2.491389 0.000000 6.920411 6.305265 4.901240 4.100667 5.071448 6.385817 4.618140 2.705631 2.170554 3.452246 3.900881 4.987194 3.416735 2.135566 1.086314 5.566199 8.005348 7.029036 4.953307 7.187527 2.476654 4.300952 2.464375 0.000000 C14H10 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 0 168.14979999999997 AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s5;s6;s8;s13;s14;s15;/rC:3.6559,-.7132,0;2.4771,-1.4073,0;1.2218,-.7225,0;1.2218,.7225,0;2.4771,1.4073,0;3.6559,.7132,0;0,-1.4043,0;0,1.4043,0;-1.2218,.7225,0;-1.2218,-.7225,0;-2.4771,-1.4073,0;-2.4767,-2.4936,0;-3.6559,-.7132,0;-3.6559,.7132,0;-2.4771,1.4073,0;0,-2.4913,0;4.6017,-1.2457,0;2.4767,-2.4936,0;2.4767,2.4936,0;4.6017,1.2457,0;0,2.4913,0;-4.6017,-1.2457,0;-4.6017,1.2457,0;-2.4767,2.4936,0; 2.1442323 0.4521036 0.3733781 12 -539.303779957 PT1618S Mon Mar 4 19:48:10 2024 -10.25366 -10.25362 -10.25329 -10.25324 -10.24246 -10.24241 -10.24191 -10.24188 -10.24184 -10.24184 -10.24114 -10.24114 -10.24076 -10.24076 -0.89466 -0.86261 -0.81324 -0.79575 -0.76283 -0.75013 -0.71414 -0.65567 -0.62738 -0.61020 -0.60061 -0.54888 -0.53264 -0.51516 -0.47288 -0.47170 -0.45919 -0.45800 -0.43315 -0.42336 -0.41918 -0.41726 -0.39847 -0.38675 -0.37866 -0.35594 -0.34743 -0.33583 -0.32028 -0.31552 -0.27335 -0.25498 -0.21069 -0.06637 -0.02030 -0.00036 0.02623 0.05661 0.05819 0.05864 0.05945 0.08044 0.08146 0.09622 0.10011 0.10551 0.12532 0.12833 0.14287 0.14395 0.15024 0.15697 0.17941 0.17956 0.19267 0.19761 0.20108 0.22084 0.22205 0.22211 0.23112 0.24146 0.25434 0.25963 0.26379 0.26393 0.26491 0.26596 0.27319 0.27828 0.29142 0.29777 0.29822 0.29902 0.30851 0.31180 0.31763 0.33311 0.33446 0.33962 0.34264 0.34470 0.35784 0.36247 0.36560 0.37004 0.37059 0.37522 0.38480 0.38665 0.40527 0.40912 0.41027 0.41593 0.42453 0.43354 0.45626 0.45887 0.46621 0.47610 0.47644 0.48000 0.48353 0.48707 0.49578 0.50198 0.51157 0.52126 0.52168 0.53141 0.56161 0.58754 0.58978 0.60367 0.62189 0.62430 0.62667 0.63734 0.64834 0.65472 0.65547 0.67748 0.68108 0.69141 0.69324 0.70327 0.71585 0.72183 0.73244 0.73702 0.74610 0.74635 0.74660 0.75866 0.75969 0.76839 0.77607 0.80997 0.81269 0.81773 0.82833 0.84035 0.84072 0.84985 0.88138 0.88308 0.88913 0.88965 0.89761 0.93178 0.94235 0.95566 0.98327 0.98734 0.98822 0.99054 0.99063 1.00006 1.06298 1.08155 1.08413 1.08948 1.11783 1.12761 1.13559 1.13618 1.16196 1.16366 1.17973 1.19329 1.20015 1.20412 1.21352 1.21568 1.23278 1.23554 1.24892 1.25748 1.26580 1.27526 1.27979 1.28061 1.31571 1.34409 1.34949 1.35829 1.37687 1.39068 1.39420 1.40746 1.43145 1.43578 1.44134 1.44167 1.46637 1.47504 1.48033 1.48664 1.49313 1.49320 1.51217 1.51475 1.53313 1.54948 1.56460 1.56625 1.57170 1.58487 1.61728 1.62087 1.64230 1.65099 1.65511 1.65588 1.66096 1.66218 1.66309 1.67294 1.69286 1.69676 1.72366 1.72621 1.73388 1.79396 1.82115 1.82675 1.84111 1.85450 1.86606 1.87322 1.90539 1.91109 1.92001 1.94740 1.97582 1.97829 1.98310 1.98531 2.01833 2.02049 2.03585 2.08153 2.08626 2.09692 2.11476 2.13627 2.14769 2.16204 2.16331 2.17526 2.17547 2.19148 2.19479 2.20076 2.24511 2.26264 2.26784 2.27193 2.29408 2.34400 2.34862 2.38294 2.40696 2.41261 2.42279 2.44678 2.46807 2.46919 2.48739 2.49093 2.49815 2.52360 2.54485 2.55155 2.56907 2.58155 2.58750 2.62048 2.63811 2.64391 2.64491 2.65589 2.65686 2.68174 2.68302 2.69495 2.70952 2.71096 2.72127 2.73642 2.74379 2.75746 2.75857 2.76223 2.76825 2.77118 2.78420 2.78676 2.80619 2.81342 2.83351 2.83492 2.83932 2.84764 2.85061 2.85457 2.85494 2.87796 2.89579 2.90321 2.90683 2.91229 2.91317 2.92595 2.93539 2.93915 2.94794 2.94951 2.95704 2.97461 3.01110 3.01699 3.01853 3.03146 3.03457 3.03671 3.03756 3.07226 3.07344 3.08726 3.09694 3.10191 3.12970 3.12978 3.13599 3.13962 3.15693 3.16224 3.17221 3.17444 3.18902 3.20545 3.20689 3.23144 3.23903 3.24989 3.25219 3.26618 3.26722 3.26998 3.27805 3.28403 3.28770 3.30731 3.31488 3.31926 3.36112 3.37678 3.37758 3.38272 3.38623 3.39246 3.39361 3.42473 3.42897 3.44545 3.44638 3.46105 3.46179 3.46593 3.48133 3.49065 3.49581 3.49960 3.51928 3.52578 3.54009 3.55807 3.57349 3.59392 3.59633 3.60788 3.61326 3.64651 3.66593 3.68162 3.69430 3.75054 3.76810 3.78955 3.80357 3.80576 3.81028 3.81839 3.82648 3.84409 3.85479 3.85718 3.88505 3.93620 3.94790 3.96618 3.97388 3.99032 4.00715 4.03473 4.08661 4.09373 4.09702 4.10291 4.11212 4.11274 4.11429 4.11909 4.13999 4.16301 4.16305 4.17178 4.18285 4.21425 4.23726 4.24850 4.28798 4.30891 4.32204 4.33501 4.38184 4.39104 4.43565 4.44916 4.45325 4.49764 4.52005 4.52414 4.53399 4.56421 4.61686 4.62728 4.66772 4.73539 4.74425 4.75824 4.76778 4.77932 4.80184 4.86272 4.91352 4.92725 4.95540 5.00851 5.04364 5.06668 5.07093 5.14542 5.19863 5.21569 5.33010 5.33553 5.36926 5.39933 5.52482 5.59879 5.64004 5.68205 5.70843 5.99154 21.81834 22.45872 22.58727 22.58802 22.59777 22.65759 22.70049 22.81204 22.86435 22.86855 22.87477 23.15635 23.31653 23.70857 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 C C C C C C C C C C C H C C C H H H H H H H H H -0.118181 -0.096896 -0.081810 -0.081808 -0.096897 -0.118179 -0.002645 -0.002646 -0.081811 -0.081809 -0.096897 0.115341 -0.118179 -0.118181 -0.096897 0.121686 0.122025 0.115341 0.115341 0.122025 0.121686 0.122025 0.122025 0.115341 -0.00000 -0.0000 -0.0000 -0.0000 0.0000 -68.5575 -69.7034 -88.1829 0.0000 0.0000 -0.0000 6.9237 5.7779 -12.7016 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0001 0.0003 -2752.2718 -676.5260 -104.3527 0.0000 0.0003 0.0001 0.0000 -0.0005 0.0002 -588.2063 -608.2910 -160.9641 0.0001 -0.0003 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE359 YANGBO71 2024-03-04T00:00:00.000 0 Anthracene_B3LYP 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-539.30378 RMSD=4.435e-09 Dipole=-0.0000003,-0.0000004,-0.0000007 Quadrupole=5.1476174,4.2957099,-9.4433272,0.0000075,0.0000088,-0.0000106 PG=C01 [X(C14H10)] 0 3.655942 -0.71317 0.000006 0 2.477082 -1.407283 -0.000001 0 1.221825 -0.72252 -0.000009 0 1.221826 0.72252 -0.000004 0 2.477083 1.407283 0.000006 0 3.655942 0.713169 0.000012 0 0. -1.404274 -0.000009 0 0. 1.404275 -0.000008 0 -1.221825 0.722521 -0.000007 0 -1.221826 -0.72252 -0.000003 0 -2.477082 -1.407284 0.000009 0 -2.476652 -2.493597 0.000016 0 -3.655942 -0.71317 0.000008 0 -3.655942 0.713169 0.000003 0 -2.477083 1.407283 -0.000005 0 -0.000001 -2.491256 -0.00001 0 4.601714 -1.245694 0.000008 0 2.476652 -2.493597 -0.000013 0 2.476653 2.493597 0.000005 0 4.601713 1.245695 0.000023 0 -0.000001 2.491257 -0.000011 0 -4.601714 -1.245695 0.000013 0 -4.601714 1.245694 0.000003 0 -2.476654 2.493597 -0.000014