Version2.4 2021-04-30T08:08:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOC1CCN(CC1)C(=O)N[C@H](CCO)C(=O)[O-] C40710813 RHF 6-31G(d) (6D,7F) CCOC1CCN(CC1)C(=O)N[C@H](CCO)C(=O)[O-] C01[X(C12H21N2O5)] 114 C1 327 OCC[C@H](C(=O)[O-])NC(=O)N1CCC(CC1)OCC OCC[C@H](C(=O)[O-])NC(=O)N1CCC(CC1)OCC CCOC1CCN(CC1)C(=O)N[C@H](CCO)C([O-])=O InChIKey=OYLJVVJQFAHJEN-SNVBAGLBSA-M InChI=1S/C12H22N2O5/c1-2-19-9-3-6-14(7-4-9)12(18)13-10(5-8-15)11(16)17/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17)/p-1/t10-/m1/s1 InChI=1/C12H22N2O5/c1-2-19-9-3-6-14(7-4-9)12(18)13-10(5-8-15)11(16)17/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17)/p-1/t10-/m1/s1/fC12H21N2O5/h13H/q-1 CCOC1CCN(CC1)C(=O)N[C@H](CCO)C(=O)[O-] C01[X(C12H21N2O5)] 114 C01 327 OCC[C@H](C(=O)[O-])NC(=O)N1CCC(CC1)OCC OCC[C@H]([C]([O])[O])[NH][C](=O)N1CC[C@H](CC1)OCC CCO[C@@H]1CCN(CC1)C(=O)N[C@H](CCO)[C]([O])[O] InChIKey=NXZJODJORSZZCA-SNVBAGLBSA-N 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273.14505 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 18.5237 28.8027 42.8078 58.3067 63.6311 71.4952 95.6072 109.2090 116.9019 130.0251 144.9793 158.3917 220.6161 233.9899 245.3485 282.2826 291.0978 295.6946 314.0826 337.1518 362.0320 386.0788 398.5811 445.7716 497.9644 518.3454 519.5611 522.0437 627.9643 643.1368 718.2064 756.5437 780.5946 846.9686 871.2410 875.7501 886.4435 896.2427 906.4795 932.0710 979.7532 1004.8344 1032.0632 1049.4677 1070.2196 1085.0790 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1.6664 2.6720 2.4523 2.6112 4.5963 2.6398 2.1918 2.2542 2.2516 2.5124 1.3177 2.3474 3.6151 1.6262 1.2626 1.8878 1.2168 1.4272 1.4034 1.6810 1.7069 1.1185 1.1035 1.3560 1.3431 1.2830 1.3361 1.8068 1.7168 2.3311 1.6614 1.6139 1.4368 1.4975 1.4513 1.3753 1.1036 1.0427 1.1705 1.0551 1.1219 1.1584 1.1451 1.1026 1.7156 1.1060 10.2689 9.4261 1.0762 1.0782 1.0805 1.0663 1.0667 1.0827 1.0403 1.0686 1.0640 1.0720 1.0961 1.0875 1.1050 1.1037 1.1008 1.1046 1.0965 1.0887 1.0891 1.0760 1.0667 0.0011 0.0015 0.0020 0.0095 0.0245 0.0132 0.0244 0.0184 0.0466 0.0380 0.0478 0.0596 0.0668 0.0929 0.1376 0.0645 0.1875 0.0580 0.2455 0.2840 0.1780 0.3637 0.4381 0.4999 0.6903 0.4449 0.3626 0.5586 0.8358 0.9457 0.8418 1.1821 0.5276 1.5885 1.0408 1.7378 0.5269 0.7029 1.0587 1.5504 1.2076 1.9886 1.0329 1.5762 1.5570 1.1560 1.9089 1.8029 2.0318 3.6529 2.2387 1.9239 1.9991 2.0308 2.3176 1.2703 2.2888 3.5533 1.6294 1.2997 1.9985 1.3102 1.5839 1.6113 1.9876 2.0234 1.3463 1.3571 1.6997 1.7097 1.6670 1.8081 2.4662 2.3651 3.2527 2.3196 2.2622 2.0642 2.1816 2.1848 2.0950 1.7207 1.6309 1.8607 1.6839 1.7926 1.8622 1.8749 1.8113 2.8525 1.8526 21.5460 20.3513 6.1828 6.2129 6.2778 6.2925 6.4301 6.5350 6.3033 6.4754 6.4697 6.5401 6.7952 6.7505 6.8891 6.9088 6.9313 7.0251 7.0148 7.2121 7.2371 8.9882 10.6224 0.7643 2.4777 1.1940 0.3555 1.0873 7.1551 1.4010 2.5574 5.4321 1.3326 3.8722 2.6876 8.5581 3.5778 1.8095 3.6137 8.3274 127.7316 16.3824 5.8400 3.1174 3.0218 23.8620 5.0062 6.9575 10.3194 1.8622 22.2861 3.7443 29.7436 23.0987 43.8190 46.2350 26.8006 25.0086 15.4219 1.1975 3.0356 19.8262 10.2611 10.2303 32.0278 0.6141 32.7911 23.8774 1.6649 1.4776 17.1164 45.9021 116.0368 121.0582 0.8902 20.2280 9.3418 64.2192 5.4865 58.1145 219.3836 14.4995 23.9380 49.6214 2.9458 168.4357 27.6674 19.9420 63.0227 5.5409 0.6125 22.7401 4.6392 17.1349 17.9416 158.8099 77.2075 149.2858 150.0076 56.0059 92.1928 22.5934 7.1314 21.9115 5.2649 2.3731 9.8001 3.0570 4.6884 86.0697 30.2188 16.1271 834.7552 12.9012 428.5713 427.3405 21.1159 37.3135 96.8655 89.2846 22.9488 34.0088 25.5443 64.8802 66.7832 54.8993 24.3009 70.5123 25.6864 74.3758 63.1157 54.2735 48.2886 19.6029 6.0317 166.0410 16.9246 0.0808 0.1676 0.1315 0.1392 1.0437 0.0736 0.2345 0.2385 0.3468 0.1666 0.2001 0.2173 0.1399 0.6554 2.4931 0.0405 1.3608 4.4380 1.3750 0.9823 0.1365 0.8944 0.5612 0.9379 1.3464 2.0649 2.6261 0.3356 0.1671 0.4148 2.1712 0.9652 5.1423 6.6240 1.1796 0.2105 0.4575 0.8916 4.5316 2.1402 9.4837 1.4149 1.1338 6.4963 2.2541 3.9757 14.7338 9.1259 4.0361 9.8765 7.8677 1.1663 4.0119 2.8123 8.0864 2.9121 6.0901 3.9939 0.5779 4.1507 7.8456 2.9588 6.9861 5.0565 2.2432 6.7119 18.9040 14.1508 8.4245 4.6624 0.8136 3.0104 9.1920 7.0169 0.5916 4.7168 3.6412 4.0336 2.4443 4.3919 7.1696 16.5278 20.6712 10.4515 21.2509 3.3985 5.8904 7.6583 3.3689 8.9201 4.6726 6.4338 0.2405 15.4735 36.5279 89.9129 87.5421 111.6217 78.1162 92.2231 31.8154 59.4221 166.0802 70.7661 46.2635 32.5851 65.7510 85.5250 45.7385 52.9337 60.6666 63.7888 40.2746 129.7303 0.7019 0.7292 0.7453 0.7343 0.7483 0.7079 0.7499 0.5738 0.7496 0.6954 0.3955 0.5303 0.4926 0.1561 0.1614 0.7414 0.3351 0.7235 0.3525 0.4971 0.6268 0.4981 0.6561 0.7242 0.4878 0.6345 0.1396 0.7497 0.4234 0.5639 0.1754 0.6986 0.1471 0.1086 0.7229 0.2792 0.1395 0.7470 0.2587 0.3995 0.5359 0.3443 0.7331 0.3602 0.6838 0.6380 0.4587 0.2521 0.7486 0.5095 0.3256 0.4237 0.2926 0.7488 0.3704 0.7391 0.6200 0.4447 0.4744 0.5998 0.6504 0.4704 0.3473 0.7147 0.3764 0.7435 0.7392 0.7440 0.7471 0.6701 0.5964 0.7100 0.5734 0.7495 0.5461 0.5076 0.5876 0.5144 0.2804 0.6123 0.6361 0.7455 0.7497 0.7465 0.7270 0.7490 0.7441 0.7449 0.7467 0.6280 0.6629 0.2728 0.6922 0.4982 0.2163 0.3127 0.2935 0.1546 0.4613 0.0206 0.3105 0.2036 0.0699 0.2345 0.7362 0.7498 0.7174 0.7488 0.7466 0.3501 0.3350 0.2527 0.1368 0.3172 0.8248 0.8434 0.8541 0.8468 0.8560 0.8289 0.8571 0.7292 0.8569 0.8203 0.5669 0.6931 0.6601 0.2701 0.2780 0.8515 0.5020 0.8396 0.5213 0.6641 0.7706 0.6650 0.7923 0.8401 0.6557 0.7764 0.2450 0.8569 0.5949 0.7211 0.2984 0.8226 0.2565 0.1959 0.8392 0.4365 0.2448 0.8552 0.4111 0.5710 0.6978 0.5123 0.8460 0.5296 0.8122 0.7790 0.6289 0.4027 0.8562 0.6750 0.4912 0.5952 0.4527 0.8564 0.5406 0.8500 0.7654 0.6156 0.6435 0.7499 0.7882 0.6399 0.5156 0.8336 0.5470 0.8529 0.8500 0.8532 0.8553 0.8025 0.7472 0.8304 0.7288 0.8568 0.7065 0.6734 0.7402 0.6793 0.4380 0.7595 0.7776 0.8542 0.8570 0.8548 0.8419 0.8565 0.8533 0.8538 0.8550 0.7715 0.7973 0.4287 0.8181 0.6650 0.3556 0.4764 0.4538 0.2679 0.6313 0.0404 0.4739 0.3384 0.1307 0.3799 0.8481 0.8570 0.8354 0.8563 0.8549 0.5187 0.5019 0.4035 0.2406 0.4816 298.150 1.00000 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 6 6 8 6 6 6 7 6 6 6 8 7 6 1 6 6 8 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 15.99491 12.00000 15.99491 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2453.9133 12894.0808 14309.5685 0.99993 0.01189 0.00213 -0.01191 0.99986 0.01199 -0.00199 -0.01202 0.99993 1 0.03530 0.00672 0.00605 0.73545 0.13997 0.12612 26.65 41.44 61.59 83.89 91.55 102.87 137.56 157.13 168.20 187.08 208.59 227.89 317.42 336.66 353.00 406.14 418.82 425.44 451.89 485.09 520.88 555.48 573.47 641.37 716.46 745.78 747.53 751.10 903.50 925.33 1033.34 1088.50 1123.10 1218.60 1253.52 1260.01 1275.39 1289.49 1304.22 1341.04 1409.65 1445.73 1484.91 1509.95 1539.81 1561.19 1584.31 1607.22 1653.43 1671.03 1726.13 1756.14 1765.20 1780.15 1800.31 1840.41 1850.88 1858.33 1876.27 1901.81 1928.59 1945.00 1974.66 2008.48 2038.22 2040.86 2056.44 2078.73 2098.58 2114.83 2136.64 2180.48 2189.92 2200.10 2214.15 2214.83 2219.20 2246.72 2262.39 2299.84 2313.50 2340.55 2344.23 2363.33 2367.96 2369.45 2376.53 2398.51 2402.41 2416.96 2425.98 2715.12 2754.22 4492.82 4499.61 4518.21 4553.40 4601.98 4605.12 4613.97 4614.19 4622.00 4629.87 4667.08 4670.04 4680.28 4689.67 4703.49 4727.18 4741.08 4824.40 4831.82 5417.58 5915.07 0.366141 0.385378 0.386323 0.315476 -949.545921 -949.526683 -949.525739 -949.596585 2.376186D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CCOC1CCN(CC1)C(=O)N[C@H](CCO)C(=O)[O-] C40710813 RHF 6-31G(d) (6D,10F) C1 273.145047 |X|Y|Z| 20.008408 33.998921 83.539426 38.446462 6 6 7 5 1 |36.858105| |12.553416|36.858105| |8.071905|13.660804|73.516695| |5.183161|7.988586|24.078174|36.858105| |4.079775|5.213501|14.327678|12.529630|36.858105| |3.139641|3.899758|9.084200|7.564159|12.478749|36.858105| |2.935152|3.663833|8.121042|6.573629|7.776801|13.126346|53.358707| |3.229429|4.248893|8.960817|7.560787|6.587801|7.845229|17.852723|36.858105| |4.288429|6.179699|13.839964|12.481928|7.654494|6.575982|10.566146|12.461017|36.858105| |2.418985|2.890600|6.098923|4.437514|5.164718|7.872926|18.565582|7.639756|5.091642|36.858105| |2.223249|2.593152|5.453675|3.828352|4.688758|7.152970|11.464221|5.356306|4.040822|15.707543|73.516695| |2.236525|2.648704|5.379015|3.758671|4.009514|5.248127|11.155341|6.778522|4.595154|14.181502|15.004084|53.358707| |1.921224|2.209876|4.401671|2.932708|3.141799|3.900355|7.022006|4.467197|3.422723|7.720664|11.907265|17.765308|36.858105| |1.870186|2.124892|4.278705|2.817234|3.123856|3.877981|6.625221|3.982951|3.178358|7.315791|13.125886|12.417492|17.573383|0.500000| |1.742374|1.993819|3.889593|2.570586|2.708532|3.341177|5.605219|3.750846|2.918055|5.639555|9.574062|10.395914|12.442053|0.246519|36.858105| |1.717585|1.963640|3.847196|2.558851|2.756093|3.501729|5.528592|3.567631|2.787594|5.542823|10.645183|8.350192|7.431681|0.190580|12.554975|36.858105| |1.556841|1.763003|3.390585|2.214269|2.336881|2.858245|4.348383|2.945926|2.384468|3.978805|7.463516|5.913942|5.046026|0.130360|8.001416|13.431452|73.516695| |1.855869|2.109753|4.131287|2.669411|2.765865|3.208805|5.637723|3.904340|3.186821|5.230165|8.000776|10.619904|12.157474|0.245072|7.510995|4.857871|6.897888|36.858105| |2.019397|2.315052|4.512454|2.910465|2.925473|3.298110|5.950713|4.391083|3.631703|5.079875|7.338882|10.151351|8.005992|0.172658|5.536157|3.989276|5.848652|15.370703|73.516695| |1.664196|1.861188|3.609656|2.285760|2.376998|2.711262|4.515181|3.124726|2.648269|4.069356|6.672363|7.301799|8.080507|0.200836|6.565865|4.430105|6.653013|15.547558|15.169002|73.516695| |17.566446|8.857377|12.927855|4.859163|4.090389|3.120506|3.839350|3.002584|3.829309|2.342755|3.896065|2.908563|1.847531|0.050396|1.683897|1.679271|2.710395|1.766392|3.373364|2.831178|0.500000| |17.535463|8.837061|10.238669|4.220946|3.378337|2.731397|3.535931|2.888425|3.699059|2.184491|3.577175|2.791799|1.780675|0.047933|1.632988|1.607335|2.616041|1.732602|3.350457|2.779291|0.300044|0.500000| |17.569394|8.863592|12.930771|4.780101|3.932256|3.032954|3.931157|3.136883|4.174099|2.399840|3.915049|3.040567|1.930665|0.052437|1.732528|1.692218|2.717019|1.886840|3.670188|3.012560|0.301208|0.300280|0.500000| |8.874518|17.520652|16.486036|6.992315|4.603661|3.659080|4.966773|4.453930|6.694411|2.902092|4.540910|3.720562|2.274751|0.060016|2.046307|1.983248|3.169308|2.208354|4.383308|3.446098|0.173629|0.213404|0.212252|0.500000| |8.848038|17.471477|16.561389|7.284222|4.880632|3.826948|4.798102|4.103992|5.514867|2.808761|4.520267|3.492699|2.145447|0.057100|1.970242|1.965265|3.162650|2.024589|3.907495|3.185867|0.212016|0.212287|0.173369|0.301832|0.500000| |4.843924|7.448951|16.605385|17.439959|8.902213|6.836341|7.862857|6.833905|8.880535|4.113273|6.439247|4.787545|2.775846|0.073501|2.511685|2.547270|3.974634|2.500008|4.782476|3.837040|0.129112|0.114535|0.117755|0.178622|0.229311|0.500000| |4.093532|4.961312|12.949732|8.886285|17.533243|8.837130|7.657179|4.921384|5.548720|4.212658|7.228249|4.562783|2.738986|0.076507|2.426553|2.517298|3.864546|2.419457|4.479925|3.773205|0.120472|0.093973|0.107207|0.116151|0.134032|0.216636|0.500000| |4.002921|4.826613|13.196196|8.941266|17.547958|8.864496|9.481769|5.774357|6.906902|4.953617|8.024700|5.364382|3.150481|0.088508|2.647903|2.640067|3.967338|2.835325|5.367714|4.341588|0.110537|0.091374|0.112847|0.121415|0.118916|0.174767|0.301829|0.500000| |3.015351|3.761449|8.287251|6.770034|8.837343|17.418831|12.342027|6.974383|5.720208|6.561805|11.119778|6.396836|3.592629|0.097572|3.252406|3.531841|5.235000|2.942712|5.322070|4.479761|0.083955|0.074094|0.078957|0.097419|0.107602|0.200493|0.215534|0.173580|0.500000| |2.792057|3.306192|7.510960|5.518987|8.843335|17.707396|12.579704|5.704891|4.935054|7.624104|14.946020|6.774317|3.921801|0.113720|3.348278|3.592084|5.157568|3.169573|5.617361|4.842476|0.078263|0.067964|0.075969|0.086096|0.089700|0.140131|0.210829|0.215523|0.303265|0.500000| |3.102238|4.097871|8.199561|6.784297|5.743770|6.994800|12.360139|17.421995|8.837147|6.419119|8.698656|7.874745|4.050033|0.099830|3.651550|3.602427|5.414784|3.489193|6.759680|5.090798|0.080868|0.078462|0.081527|0.117969|0.116296|0.200998|0.128587|0.132725|0.205817|0.143447|0.500000| |2.911793|3.696960|7.419480|5.535632|4.933245|5.671701|12.394627|17.706117|8.927247|7.158505|8.783135|10.661040|5.038173|0.118571|4.124840|3.688838|5.415594|4.617988|9.824514|6.333340|0.074480|0.073755|0.079903|0.111473|0.098225|0.140660|0.108307|0.129382|0.142612|0.127742|0.303940|0.500000| |4.203101|5.590393|12.774949|8.909628|6.900208|5.766961|9.474452|8.864546|17.547693|4.890220|6.952931|6.156647|3.448912|0.090236|2.852720|2.670125|4.045467|3.319230|6.869375|4.897137|0.103494|0.099810|0.120484|0.170363|0.130655|0.174409|0.140890|0.204622|0.132356|0.129567|0.173626|0.216841|0.500000| |4.443109|6.598537|12.219965|8.783950|5.531716|4.916214|7.672618|8.897998|17.532770|4.160577|6.026048|5.425330|3.083887|0.078549|2.706791|2.566822|3.994531|2.953156|6.048050|4.417357|0.106162|0.110409|0.117995|0.226887|0.166394|0.214573|0.123739|0.140614|0.128163|0.108347|0.216657|0.216068|0.301678|0.500000| |2.343002|2.790315|5.618490|3.886076|3.955474|4.818415|10.302905|7.367797|5.083136|9.378382|10.883508|25.894522|9.520547|0.194368|6.103420|4.785732|6.545919|8.304241|17.683713|9.637336|0.061300|0.059770|0.065518|0.081709|0.074071|0.099104|0.090674|0.110020|0.118525|0.122665|0.163638|0.279064|0.143478|0.124136|0.500000| |1.600759|1.806521|3.499141|2.264755|2.383691|2.853913|4.632008|3.132353|2.542407|4.422056|7.762382|7.638674|8.957801|0.213633|17.602595|8.932501|13.049919|7.140355|8.990088|13.332188|0.043045|0.041858|0.044421|0.051504|0.049456|0.061306|0.060047|0.065526|0.076909|0.080407|0.084354|0.095214|0.070009|0.066145|0.134961|0.500000| |1.759612|2.026586|3.896972|2.578710|2.635716|3.199453|5.406101|3.857854|2.977711|5.081916|8.150308|9.543084|8.859160|0.174044|17.518167|8.935191|12.963002|6.841760|9.932458|10.392857|0.046934|0.046102|0.048391|0.058354|0.055924|0.070757|0.065480|0.070832|0.087968|0.086362|0.106947|0.121270|0.079763|0.078402|0.169512|0.302684|0.500000| |1.859457|2.155273|4.248207|2.891431|3.123648|4.131673|6.525276|4.152690|3.131391|6.592976|12.582015|9.151591|6.707701|0.168265|8.828607|17.563819|16.454048|4.433230|6.871909|6.879905|0.050554|0.048152|0.050488|0.060186|0.060391|0.081009|0.078847|0.081141|0.119324|0.115738|0.119988|0.115881|0.081364|0.079385|0.141601|0.174019|0.213202|0.500000| |1.679186|1.901157|3.759495|2.477283|2.739360|3.477766|5.313999|3.298756|2.646250|5.364544|11.430744|7.493112|6.809606|0.205851|8.860419|17.523638|16.412111|4.531091|6.560394|7.582213|0.045906|0.043474|0.046152|0.052890|0.052596|0.067842|0.070152|0.073797|0.095793|0.103177|0.090648|0.092917|0.071376|0.066938|0.120231|0.212450|0.174184|0.302655|0.500000| 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