Gaussian 16 17-Jun-2025 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 35 35 (5D, 7F) def2TZVP UM062X def2TZVP SP # scrf=(smd,solvent=generic,read) nosymm def2tzvp empiricaldispersion=gd3 m062x 186.42879999999997 1 2 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g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-6465.inp" -scrdir="/scratch/" mem=90GB nprocshared=24 # 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 II-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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1.63430 1.63664 1.64260 1.65041 1.65840 1.66053 1.66289 1.67085 1.68424 1.68573 1.68632 1.69656 1.71687 1.72343 1.73315 1.74926 1.75770 1.76047 1.77759 1.79218 1.80920 1.82028 1.82408 1.84472 1.87316 1.87550 1.87875 1.88640 1.89420 1.90755 1.91251 1.94448 1.94643 1.94861 1.96955 1.97687 1.99670 2.00493 2.01482 2.02472 2.03679 2.05015 2.06071 2.08418 2.09204 2.09519 2.11273 2.12036 2.12848 2.14570 2.16639 2.17520 2.18099 2.18908 2.19977 2.23611 2.24279 2.25529 2.26021 2.27945 2.28796 2.29532 2.29852 2.32092 2.32655 2.33623 2.34779 2.36150 2.36366 2.37132 2.37963 2.38686 2.39039 2.40702 2.42006 2.42687 2.43012 2.43966 2.44621 2.44712 2.45874 2.46777 2.48137 2.49511 2.50539 2.51225 2.51757 2.52398 2.53453 2.54323 2.54896 2.55289 2.56228 2.57118 2.58315 2.59957 2.60714 2.61349 2.62512 2.62772 2.63826 2.64308 2.64576 2.64690 2.65703 2.67582 2.67931 2.69068 2.69995 2.70785 2.72270 2.73860 2.74073 2.75066 2.77339 2.78990 2.79396 2.80531 2.81777 2.82392 2.83612 2.84583 2.85358 2.87093 2.87530 2.89326 2.90236 2.93440 2.94231 2.95605 2.97106 2.99142 2.99609 3.02395 3.04460 3.04914 3.06841 3.09157 3.10149 3.11480 3.12048 3.13550 3.15847 3.16155 3.17118 3.17709 3.18854 3.19367 3.20345 3.21234 3.22715 3.23325 3.24417 3.25566 3.26331 3.27240 3.28245 3.29163 3.29923 3.30444 3.30977 3.31381 3.32728 3.33434 3.34216 3.34576 3.35115 3.35801 3.36466 3.37548 3.38348 3.38547 3.38845 3.40328 3.40894 3.41999 3.42437 3.43309 3.44209 3.46667 3.46852 3.48119 3.50132 3.50549 3.52613 3.53568 3.55200 3.56259 3.57288 3.59023 3.59690 3.61596 3.63772 3.64216 3.65891 3.68519 3.69798 3.70788 3.72288 3.74043 3.75257 3.77462 3.78400 3.78515 3.80593 3.82166 3.84881 3.86303 3.90234 3.92148 3.93490 3.96058 3.98489 3.99605 4.01587 4.02057 4.03052 4.03471 4.04989 4.07256 4.07590 4.08138 4.08568 4.09992 4.12085 4.12684 4.16113 4.17779 4.18243 4.19575 4.21188 4.23875 4.26128 4.28844 4.30741 4.32218 4.33723 4.35735 4.35947 4.37099 4.38831 4.40054 4.40757 4.41935 4.42379 4.43322 4.45458 4.47035 4.47791 4.49825 4.54666 4.57385 4.60539 4.62080 4.63804 4.65114 4.66025 4.69263 4.76611 4.80613 4.81242 4.84605 4.86126 4.88473 4.91055 4.93294 4.93796 4.97134 5.00398 5.04636 5.07505 5.18407 5.20403 5.23413 5.32539 5.32829 5.34208 5.42893 5.48306 5.57745 5.72088 5.77812 5.83919 6.00115 6.01491 6.22404 6.41173 6.52067 6.57337 6.57609 6.58154 6.63049 6.63824 6.71809 6.79510 7.05925 7.13433 22.49175 22.49661 22.50851 22.52720 22.55784 22.57597 22.62962 22.69535 22.80288 22.83804 23.54495 33.24485 44.19354 -0.2536 -0.1936 0.9477 0.9664 -0.0934 0.2395 0.0422 0.9766 0.2108 -6.0E-4 -3.0E-4 9.0E-4 -0.083 -0.034 0.117 -0.03 -0.012 0.042 -0.028 -0.011 0.039 1 C 13 0.778 -0.1567 0.6084 -0.6088 -0.4271 0.6685 -0.1551 0.8905 0.4277 -0.0011 -0.0011 0.0022 -0.151 -0.144 0.296 -0.054 -0.052 0.105 -0.05 -0.048 0.099 2 C 13 -0.5009 -0.3976 0.7688 0.7925 -0.5676 0.2229 0.3478 0.7209 0.5994 -0.0034 -0.0014 0.0048 -0.131 -0.052 0.183 -0.047 -0.019 0.065 -0.044 -0.017 0.061 3 N 14 0.6061 -0.2813 0.744 0.7278 0.5736 -0.3759 -0.321 0.7693 0.5524 -0.0072 -0.0068 0.014 -0.968 -0.917 1.884 -0.345 -0.327 0.672 -0.323 -0.306 0.629 4 C 13 0.9859 0.0162 -0.1665 0.1672 -0.1201 0.9786 0.0042 0.9926 0.1212 -0.0461 -0.0281 0.0742 3.334 2.036 -5.37 1.19 0.727 -1.916 1.112 0.679 -1.791 5 O 17 0.968 0.1734 0.1813 -0.143 -0.2124 0.9667 -0.2061 0.9617 0.1809 -0.057 -0.0541 0.1111 1.864 1.768 -3.633 0.665 0.631 -1.296 0.622 0.59 -1.212 6 Mg 25 -0.0395 -0.21 0.9769 0.9944 -0.1039 0.0179 0.0977 0.9722 0.2129 -0.0018 -9.0E-4 0.0027 -0.241 -0.117 0.358 -0.086 -0.042 0.128 -0.08 -0.039 0.119 7 C 13 0.9438 -0.2851 0.1673 -0.2415 -0.2489 0.9379 0.2258 0.9256 0.3038 -0.001 -0.001 0.002 -0.132 -0.131 0.263 -0.047 -0.047 0.094 -0.044 -0.044 0.088 8 C 13 0.4282 -0.3563 0.8305 0.7932 -0.2922 -0.5343 0.433 0.8875 0.1575 -5.0E-4 -5.0E-4 0.001 -0.279 -0.257 0.535 -0.099 -0.092 0.191 -0.093 -0.086 0.179 9 H 1 0.9082 -0.0926 -0.4082 0.2952 -0.5495 0.7816 0.2967 0.8303 0.4717 -6.0E-4 -5.0E-4 0.0011 -0.318 -0.279 0.596 -0.113 -0.099 0.213 -0.106 -0.093 0.199 10 H 1 -0.2723 -0.2849 0.9191 0.9272 0.1777 0.3298 -0.2573 0.9419 0.2158 -7.0E-4 -5.0E-4 0.0012 -0.349 -0.286 0.635 -0.124 -0.102 0.226 -0.116 -0.095 0.212 11 H 1 0.9816 0.0102 0.1909 -0.1599 -0.5035 0.8491 -0.1047 0.864 0.4926 -6.0E-4 -5.0E-4 0.0012 -0.337 -0.281 0.618 -0.12 -0.1 0.22 -0.112 -0.094 0.206 12 H 1 0.0562 -0.306 0.9504 0.9954 -0.0567 -0.0771 0.0775 0.9504 0.3014 -3.0E-4 -3.0E-4 7.0E-4 -0.184 -0.164 0.349 -0.066 -0.059 0.124 -0.061 -0.055 0.116 13 H 1 0.955 -0.0876 0.2835 -0.2872 -0.034 0.9573 0.0742 0.9956 0.0577 -4.0E-4 -4.0E-4 8.0E-4 -0.23 -0.221 0.451 -0.082 -0.079 0.161 -0.077 -0.074 0.151 14 H 1 0.2614 -0.1586 0.9521 0.9298 0.3061 -0.2043 -0.259 0.9387 0.2274 -0.0028 -0.0012 0.004 -0.376 -0.154 0.53 -0.134 -0.055 0.189 -0.125 -0.052 0.177 15 C 13 0.7607 0.6483 0.033 0.1631 -0.2401 0.9569 -0.6283 0.7225 0.2884 -0.0103 -0.0051 0.0154 -1.383 -0.69 2.073 -0.493 -0.246 0.74 -0.461 -0.23 0.692 16 C 13 0.1229 -0.2577 0.9584 0.385 0.9025 0.1933 0.9147 -0.3452 -0.2101 -0.0021 -0.0015 0.0036 -1.132 -0.778 1.91 -0.404 -0.278 0.681 -0.378 -0.259 0.637 17 H 1 0.5597 0.8199 -0.1202 0.2114 -0.001 0.9774 0.8012 -0.5725 -0.1739 -0.0059 -0.0015 0.0074 -3.146 -0.821 3.967 -1.123 -0.293 1.416 -1.05 -0.274 1.323 18 H 1 0.6037 0.7636 0.2288 0.1957 -0.4202 0.8861 0.7728 -0.4902 -0.4031 -0.0054 -0.0011 0.0064 -2.868 -0.568 3.437 -1.023 -0.203 1.226 -0.957 -0.19 1.146 19 H 1 -0.0704 -0.5888 0.8052 0.8758 0.35 0.3324 -0.4775 0.7286 0.491 -0.001 -8.0E-4 0.0018 -0.129 -0.107 0.236 -0.046 -0.038 0.084 -0.043 -0.036 0.079 20 C 13 0.35 -0.2956 0.8889 0.8333 0.5317 -0.1513 -0.4279 0.7937 0.4324 -6.0E-4 -6.0E-4 0.0012 -0.344 -0.32 0.664 -0.123 -0.114 0.237 -0.115 -0.107 0.221 21 H 1 0.0794 -0.5841 0.8078 0.7613 0.5587 0.3291 0.6435 -0.5888 -0.4891 -8.0E-4 -7.0E-4 0.0015 -0.429 -0.386 0.815 -0.153 -0.138 0.291 -0.143 -0.129 0.272 22 H 1 0.552 0.7358 -0.3923 0.731 -0.2007 0.6522 -0.4012 0.6468 0.6486 -0.001 -0.001 0.002 -0.547 -0.508 1.055 -0.195 -0.181 0.376 -0.182 -0.17 0.352 23 H 1 0.8026 0.5186 0.2947 -0.2611 -0.1387 0.9553 -0.5363 0.8437 -0.0241 -0.0012 -9.0E-4 0.0021 -0.161 -0.119 0.28 -0.057 -0.042 0.1 -0.054 -0.04 0.093 24 C 13 0.1805 0.1971 0.9636 0.6971 0.6656 -0.2667 -0.6939 0.7199 -0.0173 -8.0E-4 -7.0E-4 0.0015 -0.418 -0.392 0.81 -0.149 -0.14 0.289 -0.139 -0.131 0.27 25 H 1 -0.1543 -0.069 0.9856 0.8853 0.4333 0.169 -0.4387 0.8986 -0.0058 -7.0E-4 -7.0E-4 0.0014 -0.388 -0.36 0.748 -0.138 -0.129 0.267 -0.129 -0.12 0.25 26 H 1 0.7901 0.5866 0.1782 -0.2742 0.0781 0.9585 -0.5483 0.8061 -0.2225 -0.0013 -0.0011 0.0024 -0.673 -0.605 1.278 -0.24 -0.216 0.456 -0.225 -0.202 0.426 27 H 1 0.6948 -0.4578 0.5547 -0.6771 -0.1562 0.7192 0.2426 0.8752 0.4185 -0.0064 -0.0057 0.0121 -0.862 -0.764 1.627 -0.308 -0.273 0.58 -0.288 -0.255 0.543 28 C 13 0.7537 -0.6082 0.2489 -0.5864 -0.4514 0.6726 0.2967 0.6529 0.6969 -0.0021 -0.0011 0.0031 -1.097 -0.581 1.678 -0.391 -0.207 0.599 -0.366 -0.194 0.56 29 H 1 0.293 -0.5842 0.7569 0.8251 -0.2455 -0.5089 0.4831 0.7736 0.4101 -0.0051 -0.0044 0.0095 -2.703 -2.342 5.046 -0.965 -0.836 1.8 -0.902 -0.781 1.683 30 H 1 -0.0389 -0.4305 0.9017 0.7037 -0.6525 -0.2812 0.7094 0.6237 0.3283 -0.0016 -0.001 0.0026 -0.837 -0.554 1.391 -0.299 -0.198 0.496 -0.279 -0.185 0.464 31 H 1 0.9196 -0.3557 0.1668 -0.2533 -0.2123 0.9438 0.3003 0.9102 0.2854 -0.0026 -0.0014 0.004 -0.349 -0.187 0.536 -0.125 -0.067 0.191 -0.117 -0.062 0.179 32 C 13 0.2659 -0.0544 0.9625 0.7754 -0.5812 -0.2471 0.5728 0.812 -0.1124 -0.001 -9.0E-4 0.0019 -0.533 -0.486 1.019 -0.19 -0.173 0.364 -0.178 -0.162 0.34 33 H 1 0.9209 -0.3682 -0.1282 0.1879 0.1309 0.9734 0.3417 0.9205 -0.1897 -0.0024 -0.0022 0.0046 -1.299 -1.181 2.48 -0.464 -0.421 0.885 -0.433 -0.394 0.827 34 H 1 1.9504 -2.2121 -3.1595 4.3220 -76.0191 -60.7074 -83.0565 0.6860 -1.7215 9.6490 -2.7581 12.5536 -9.7955 0.6860 -1.7215 9.6490 -113.3593 -166.0827 122.4213 -19.7560 -40.3070 36.6678 -38.0067 -63.2573 20.2368 5.5566 -1963.3941 -1691.2167 -691.3143 -242.2621 61.9026 -280.9394 -16.9892 76.2180 -56.2866 -630.8304 -464.2549 -383.8978 -30.3962 8.8051 -99.2826 GINC-KIMIK2172 MDRUIZ 2025-06-17T00:00:00.000 0 II-tBu-Me2 1 2 Version=AM64L-G16RevA.03 HF=-761.7359194 S2=0.750614 S2-1=0. S2A=0.75 RMSD=4.858e-09 Dipole=-0.1246695,-1.9042726,-0.309528 Quadrupole=-2.0505827,9.3333126,-7.2827298,0.5100272,-1.2798689,7.1738305 PG=C01 [X(C11H21Mg1N1O1)] 0 1.496962 3.434029 0.079213 0 0.34302 2.485129 0.36349 0 0.782691 1.21118 -0.238616 0 0.013201 0.189235 -0.583232 0 0.550512 -0.816989 -1.123395 0 0.726912 -2.733233 -1.436099 0 2.276414 1.203557 -0.460954 0 2.700061 2.515215 0.226444 0 3.622137 2.909112 -0.221063 0 2.891202 2.324302 1.294213 0 -0.604213 2.821024 -0.064999 0 0.213397 2.349768 1.447544 0 1.505491 4.281383 0.775762 0 1.423709 3.828545 -0.944695 0 -1.51721 0.186484 -0.397765 0 -2.024647 -1.248516 -0.596695 0 -3.115742 -1.260744 -0.469455 0 -1.807836 -1.626519 -1.607374 0 -1.594013 -1.939944 0.146738 0 -1.954772 0.641572 1.005816 0 -1.939379 1.728835 1.135215 0 -2.990715 0.313343 1.169989 0 -1.331379 0.183384 1.788792 0 -2.144091 1.063651 -1.497228 0 -3.239444 1.009138 -1.413281 0 -1.854425 2.120044 -1.423026 0 -1.85891 0.69744 -2.494552 0 2.967193 0.014941 0.206102 0 2.567012 -0.149919 1.217695 0 2.871743 -0.912035 -0.374208 0 4.038599 0.246687 0.298485 0 2.579076 1.260699 -1.959575 0 3.66871 1.277575 -2.105553 0 2.17313 0.384696 -2.481187 0 2.155677 2.169044 -2.41244