Gaussian 16 17-Jun-2025 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 35 35 (5D, 7F) def2TZVP RM062X def2TZVP SP # scrf=(smd,solvent=generic,read) nosymm def2tzvp empiricaldispersion=gd3 m062x 186.42879999999997 0 1 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g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-21349.inp" -scrdir="/scratch/" mem=20GB nprocshared=12 # scrf=(smd,solvent=generic,read) nosymm def2tzvp empiricaldispersion= 1/38=1,40=2,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32203,72=-2,74=-55,124=31/1,2,3 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 III-tBu-Me2 35 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 0 0 0 0 186.42879999999997 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2.748476 3.129753 2.524907 3.764941 1.114054 0.000000 2.191491 3.488290 4.333243 4.216097 5.152833 4.719875 4.936552 4.598987 3.353114 5.871752 5.861394 5.033303 3.775943 3.692032 6.000267 5.717414 6.678600 5.672991 4.944419 7.258620 7.238907 8.069071 7.689786 6.596168 7.041820 7.487570 6.006830 2.717476 2.529627 3.049037 3.757256 1.102956 1.778604 0.000000 2.214267 2.844834 3.878570 2.927085 3.899290 3.725780 3.932110 4.011920 3.158473 4.409633 4.782202 3.719124 2.192241 3.163414 4.739229 4.188489 5.130504 4.012184 3.479729 5.945890 5.850867 6.670004 6.554470 5.550850 6.180171 6.326478 5.100816 3.470805 3.774574 3.765731 4.365712 1.103138 1.778516 1.769332 0.000000 1.1809581 0.3923563 0.3567734 13 -761.881073913 PT12776.500S 2025-06-17T08:55:31.000 -10.54765 -10.52167 -10.51919 -10.51695 -10.51233 -10.51130 -10.50356 -10.50326 -10.48311 -3.28236 -1.97566 -1.97432 -1.97182 -1.13690 -0.98216 -0.90766 -0.87595 -0.82919 -0.77176 -0.76354 -0.75157 -0.74633 -0.68529 -0.66159 -0.58063 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5.25453 5.36564 5.41868 5.55439 5.57761 5.58190 5.63871 5.77395 5.86168 5.99136 6.17243 6.46084 6.49919 6.61674 6.68585 6.72007 6.74087 6.82735 6.86180 6.90510 7.09142 7.11054 22.47779 22.50264 22.50991 22.52410 22.57420 22.61558 22.64156 22.68021 22.68395 22.81704 23.43050 32.84631 44.18179 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 32 33 34 35 C C H C C N C O Mg H H H H H C C H H H C H H H C H H H C H H H C H H H -0.252722 -0.294549 0.155931 -0.289315 -0.290515 -0.485798 0.559080 -0.631937 0.878781 0.156055 0.166030 0.152753 0.161934 0.135436 -0.015328 -0.486026 0.170935 0.163264 0.174225 -0.468413 0.157215 0.166674 0.169523 -0.475544 0.159188 0.160787 0.159751 -0.489738 0.148583 0.124125 0.144289 -0.514373 0.127613 0.149692 0.152394 -0.00000 -0.2896 -1.6034 1.7012 2.3556 -94.5566 -97.5667 -97.4469 -13.4722 5.0751 3.6173 1.9668 -1.0433 -0.9235 -13.4722 5.0751 3.6173 -154.5571 -188.1852 49.6828 -38.8503 -98.8349 37.3151 -45.3559 -72.1021 23.0117 11.3409 -3286.7069 -1365.7167 -944.2872 -588.4189 510.1481 -495.5842 118.2129 457.4473 127.2524 -775.4891 -702.1179 -382.3307 66.8330 152.1123 -173.1679 GINC-KIMIK2149 MDRUIZ 2025-06-17T00:00:00.000 0 III-tBu-Me2 0 1 Version=AM64L-G16RevA.03 HF=-761.8810739 RMSD=7.057e-09 Dipole=-0.1139233,-0.6308284,0.6693053 Quadrupole=1.4622986,-0.7756862,-0.6866123,-10.0162343,3.7732001,2.6893546 PG=C01 [X(C11H21Mg1N1O1)] 0 2.787373 1.159892 -1.140634 0 2.436436 2.364019 -0.230396 0 2.927187 2.237484 0.754332 0 0.957669 2.726599 0.019938 0 0.254745 1.945693 1.141949 0 0.346968 0.52868 0.887655 0 -0.53796 -0.321363 0.430255 0 -0.05377 -1.395407 -0.1028 0 1.763425 -0.480688 -0.21456 0 -0.776791 2.314782 1.247653 0 0.765386 2.165121 2.095923 0 0.893949 3.796938 0.275928 0 0.377092 2.599599 -0.910372 0 2.919306 3.262364 -0.678028 0 -2.062322 -0.149281 0.439496 0 -2.445802 0.940511 -0.576069 0 -3.542604 1.006155 -0.648496 0 -2.067547 1.932334 -0.294144 0 -2.05494 0.694559 -1.575785 0 -2.542191 0.21833 1.850405 0 -2.118748 1.165309 2.209086 0 -3.638748 0.316531 1.853587 0 -2.270265 -0.56925 2.569581 0 -2.724982 -1.464466 0.021009 0 -2.440701 -2.283152 0.696964 0 -3.819313 -1.349348 0.049886 0 -2.426947 -1.751981 -0.995793 0 4.311629 1.070725 -1.20057 0 4.656895 0.251838 -1.853656 0 4.757633 2.008635 -1.603028 0 4.764457 0.909322 -0.207296 0 2.270681 1.428977 -2.555576 0 2.658186 2.395617 -2.951258 0 2.592801 0.645593 -3.262018 0 1.170537 1.479144 -2.61945