Gaussian 16 10-May-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 25 25 74 74 677 (5D, 7F) def2TZVPP 69 C1[X(C6H6N9Na4)] RwB97XD def2TZVPP SP # wb97xd def2tzvpp pop=NBO 290.08358 1 1 AuxInfo=1/0/N:2;3;10;11;17;18;6;7;8;14;15;16;21;22;23;1;9;24;25;4;5;12;13;19;20/rA:25nNa0C0C0H0H0N0N0N0Na0C0C0H0H0N0N0N0C0C0H0H0N0N0N0Na0Na0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9737,2.6368,.2128;-3.5843,-.7459,-.1569;-4.176,1.2247,.1991;-3.5877,-1.8144,-.3163;-4.7649,2.1094,.3912;-2.8677,1.2548,.074;-4.695,-.0118,.0636;-2.4807,-.0328,-.159;-.1816,-.7585,-.4218;2.8242,-1.9319,.9699;3.0212,-2.1753,-1.0907;3.0354,-1.835,2.0254;3.4303,-2.3243,-2.0798;1.726,-2.089,-.8616;3.7741,-2.0763,.0236;1.5983,-1.9299,.4901;2.4684,1.9858,1;2.2148,1.1932,-.9133;2.9058,2.3281,1.9257;2.395,.7414,-1.8773;1.0099,1.5522,-.5111;3.1742,1.4315,-.005;1.1818,2.0776,.7472;-6.822,-.7292,.1995;4.9527,-.0848,.0707; g16 Output=/scratch/thaelee/orca/azole/NBO/Na/124/s1/124triazole_3_Na_4_new_opt_freq_2_NBO.log chk=124triazole_3_Na_4_new_opt_freq_2_NBO.chk mem=6000MB nprocshared=4 # wb97xd def2tzvpp pop=NBO 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7 99/5=1,9=1/99 txt 770 A 677 A 1091 770 1509.6338899137 25 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 0 290.08358 AuxInfo=1/0/N:2;3;10;11;17;18;6;7;8;14;15;16;21;22;23;1;9;24;25;4;5;12;13;19;20/rA:25nNa0C0C0H0H0N0N0N0Na0C0C0H0H0N0N0N0C0C0H0H0N0N0N0Na0Na0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9737,2.6368,.2128;-3.5843,-.7459,-.1569;-4.176,1.2247,.1991;-3.5877,-1.8144,-.3163;-4.7649,2.1095,.3912;-2.8677,1.2548,.074;-4.695,-.0118,.0636;-2.4807,-.0328,-.159;-.1816,-.7585,-.4218;2.8242,-1.9319,.9699;3.0212,-2.1754,-1.0907;3.0354,-1.835,2.0254;3.4303,-2.3243,-2.0798;1.726,-2.089,-.8616;3.7741,-2.0763,.0236;1.5983,-1.9299,.4901;2.4684,1.9858,1;2.2148,1.1933,-.9133;2.9058,2.3281,1.9257;2.395,.7414,-1.8773;1.0099,1.5522,-.5111;3.1741,1.4315,-.005;1.1818,2.0776,.7472;-6.822,-.7292,.1995;4.9527,-.0848,.0707; 0.000000 4.288807 0.000000 3.499753 2.088078 0.000000 5.189016 1.080351 3.138130 0.000000 3.831830 3.138041 1.080070 4.157280 0.000000 2.348630 2.137669 1.314582 3.176628 2.104878 0.000000 4.569997 1.349462 1.347890 2.149290 2.147592 2.223394 0.000000 3.087999 1.313899 2.140880 2.103425 3.179544 1.364541 2.225496 0.000000 3.543711 3.413028 4.502633 3.567661 5.467460 3.393290 4.600411 2.425241 0.000000 5.989212 6.614014 7.717575 6.540754 8.617573 6.584508 7.813198 5.746591 3.514060 0.000000 6.388660 6.822548 8.063661 6.663906 9.009928 6.913845 8.096401 5.977410 3.565455 2.084293 0.000000 6.273439 7.054720 8.043722 7.024978 8.892404 6.942755 8.181160 6.200578 4.182918 1.080751 3.134674 0.000000 7.018848 7.442690 8.697391 7.254192 9.639834 7.557391 8.715619 6.624292 4.271605 3.134028 1.080690 4.153068 0.000000 5.547614 5.522648 6.851208 5.348709 7.831271 5.758353 6.811709 4.734793 2.366981 2.141298 1.318099 3.180208 2.108113 0.000000 6.692638 7.479894 8.609972 7.374375 9.516895 7.430536 8.717176 6.582741 4.193173 1.348582 1.348527 2.147328 2.145712 2.231272 0.000000 5.248540 5.355375 6.586265 5.249677 7.537727 5.501008 6.592909 4.545220 2.317751 1.316432 2.140966 2.105058 3.180608 1.367015 2.230057 0.000000 3.590511 6.740584 6.735592 7.269887 7.259942 5.464945 7.495411 5.469159 4.071237 3.933982 4.689576 3.996493 5.384037 4.541038 4.377140 4.043519 0.000000 3.676807 6.161332 6.486962 6.562949 7.159485 5.177898 7.081798 4.911258 3.129455 3.699270 3.468304 4.298831 3.900175 3.318872 3.741576 3.479067 2.086456 0.000000 4.252076 7.477164 7.372254 8.022059 7.825761 6.157432 8.167899 6.239737 4.956778 4.366715 5.421560 4.166395 6.161505 5.354622 4.875556 4.679888 1.079509 3.134520 0.000000 4.394216 6.397136 6.908134 6.690441 7.634266 5.636215 7.389308 5.227296 3.317627 3.929035 3.085167 4.720057 3.242162 3.080663 3.668103 3.657209 3.135698 1.079718 4.152201 0.000000 2.373832 5.149055 5.244471 5.701753 5.871370 3.932717 5.943199 3.849729 2.601272 4.198123 4.275023 4.691476 4.831844 3.727476 4.592729 3.670668 2.144472 1.320056 3.183466 2.107683 0.000000 4.324946 7.102117 7.355839 7.507041 7.977804 6.044927 8.000661 5.843387 4.028682 3.519254 3.769796 3.848591 4.298417 3.901878 3.558842 3.745283 1.347362 1.342429 2.145543 2.142120 2.225936 0.000000 2.290112 5.612889 5.452818 6.247144 5.957441 4.186683 6.274477 4.323029 3.356821 4.338554 4.984812 4.514225 5.694218 4.499399 4.949594 4.037257 1.314417 2.146248 2.103306 3.185080 1.374331 2.225445 0.000000 6.747698 3.257298 3.289228 3.450218 3.510835 4.425867 2.248820 4.411337 6.669472 9.751350 10.032116 10.085861 10.623065 8.720262 10.682838 8.510443 9.711987 9.305800 10.341968 9.561812 8.188244 10.228992 8.499277 0.000000 6.523059 8.565562 9.223018 8.722414 9.967451 7.934316 9.647948 7.437155 5.201641 2.958173 3.074074 3.249634 3.457944 3.911193 2.314571 3.851241 3.364995 3.177696 3.667870 3.319489 4.308632 2.338423 4.399258 11.792995 0.000000 C6H6N9Na4(1+) 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 0 290.08358 AuxInfo=1/0/N:2;3;10;11;17;18;6;7;8;14;15;16;21;22;23;1;9;24;25;4;5;12;13;19;20/rA:25nNa0C0C0H0H0N0N0N0Na0C0C0H0H0N0N0N0C0C0H0H0N0N0N0Na0Na0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1781,2.5041,-.0802;-3.5417,-1.0746,-.0808;-4.2737,.8766,.0495;-3.4687,-2.1518,-.1195;-4.9253,1.7334,.1386;-2.9693,.985,-.0721;-4.7035,-.4009,.051;-2.4906,-.29,-.1576;-.1433,-.8761,-.3269;2.9193,-1.6719,1.2014;3.1585,-2.1288,-.8181;3.11,-1.4434,2.2403;3.5894,-2.3577,-1.7824;1.8577,-2.1092,-.606;3.8887,-1.8533,.2816;1.7024,-1.81,.7187;2.2909,2.1898,.7909;2.1171,1.1731,-1.0228;2.6918,2.6632,1.6744;2.3404,.6306,-1.9292;.8852,1.4886,-.6689;3.0461,1.5782,-.1424;1.0043,2.1617,.5234;-6.7769,-1.2472,.2566;4.9249,.2093,.1108; 0.6315152 0.1447585 0.1228648 12 -1374.25151774 PT4952.100S 2024-05-10T20:27:47.000 -38.77155 -38.68287 -38.67522 -38.64010 -14.54564 -14.54417 -14.53571 -14.51878 -14.51645 -14.49886 -14.49184 -14.49139 -14.47685 -10.42989 -10.42859 -10.40003 -10.39809 -10.37568 -10.37553 -2.49348 -2.40522 -2.39791 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4.15129 4.15298 4.17617 4.18129 4.21578 4.23164 4.28242 4.38155 4.43167 4.45786 4.49175 4.51488 4.52360 4.54612 4.55161 4.55464 4.58657 4.60305 4.62341 4.64064 4.66097 4.67120 4.68351 4.70816 4.71128 4.72489 4.73671 4.73870 4.74663 4.75010 4.76370 4.77292 4.78686 4.79969 4.81297 4.82097 4.83716 4.85357 4.86871 4.88845 4.89747 4.91715 4.92715 4.93382 4.93662 4.94821 4.96036 4.96225 4.97903 5.00003 5.01431 5.03105 5.03374 5.04344 5.04810 5.05427 5.06268 5.08012 5.08154 5.08985 5.12891 5.13547 5.13623 5.15276 5.16648 5.17290 5.19252 5.20826 5.20894 5.21837 5.22475 5.22882 5.23792 5.25402 5.25813 5.26926 5.27664 5.27835 5.29882 5.31545 5.32272 5.33306 5.34794 5.36002 5.36986 5.37877 5.39304 5.39620 5.42639 5.49140 5.49508 5.51737 5.52410 5.53209 5.53924 5.56120 5.58242 5.59965 5.60682 5.61010 5.61844 5.63004 5.63431 5.63765 5.64532 5.65243 5.66232 5.66796 5.66969 5.67506 5.69008 5.69544 5.69762 5.71267 5.72408 5.72500 5.74233 5.75072 5.75411 5.75623 5.76030 5.76944 5.78117 5.78486 5.79408 5.80065 5.81377 5.86590 5.87770 5.88549 5.89154 5.91337 5.97407 6.01399 6.01876 6.03703 6.11312 6.13709 6.15579 6.19895 6.22221 6.23445 6.48776 6.51416 6.53079 6.98507 7.00468 7.03364 23.34719 23.41996 23.42308 23.67211 23.73316 23.74669 32.16463 32.23175 32.25848 32.34380 32.36624 32.40434 32.41170 32.47742 32.50447 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 Na C C H H N N N Na C C H H N N N C C H H N N N Na Na 0.871735 0.133238 0.117912 0.112944 0.111873 -0.392567 -0.601777 -0.326851 0.768804 0.068013 0.029153 0.115883 0.123303 -0.276272 -0.495196 -0.286865 0.083797 0.129573 0.119422 0.122128 -0.402129 -0.503230 -0.319393 0.919345 0.777155 1.00000 -16.2556 1.7189 0.3759 16.3506 111.3482 -91.2935 -101.0150 35.9460 -5.9603 2.3144 138.3350 -64.3068 -74.0283 35.9460 -5.9603 2.3144 -924.9124 59.5877 2.5215 -140.8772 -160.7012 56.2818 2.4605 1.5318 0.7868 23.2720 3825.7140 -1536.5579 -322.4710 1916.7303 -359.9524 157.3754 8.6174 -12.5711 3.5326 -1007.6930 -1023.8298 -324.9877 3.8466 -12.5467 37.5612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRA289 THAELEE 2024-05-10T00:00:00.000 0 txt 1 1 Version=ES64L-G16RevC.01 State=1-A HF=-1374.2515177 RMSD=8.741e-09 Dipole=-6.3309169,1.0996211,0.3021807 Quadrupole=105.8210278,-51.3137158,-54.5073119,16.3115771,-3.2345015,2.3713482 PG=C01 [X(C6H6N9Na4)] 0 -0.973742 2.636773 0.212777 0 -3.584268 -0.745878 -0.156942 0 -4.175956 1.224716 0.199058 0 -3.587739 -1.8144 -0.316338 0 -4.764919 2.109454 0.391186 0 -2.867684 1.254824 0.073983 0 -4.694954 -0.011848 0.06357 0 -2.480711 -0.032794 -0.158964 0 -0.181557 -0.758462 -0.421817 0 2.824216 -1.931914 0.969928 0 3.021172 -2.175354 -1.090708 0 3.035412 -1.835038 2.025406 0 3.430348 -2.324313 -2.079787 0 1.726015 -2.089017 -0.861582 0 3.774137 -2.076323 0.023636 0 1.598337 -1.929917 0.490126 0 2.468393 1.985828 1.000015 0 2.214843 1.193251 -0.913315 0 2.90581 2.328146 1.925663 0 2.395017 0.741414 -1.87725 0 1.009882 1.552191 -0.511099 0 3.174146 1.431461 -0.00496 0 1.181792 2.077559 0.747162 0 -6.82196 -0.729173 0.199514 0 4.952715 -0.084847 0.070693