Gaussian 16 2-Aug-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 168 C1[X(C22H29N3O4)] RwB97XD TD-FC Gen SP #p TD(Nstates=15) scrf=(smd,solvent=DiMethylSulfoxide) int=ultrafinewb97xd/gen 370.2530999999999 0 1 AuxInfo=1/0/N:1;3;5;7;9;10;12;13;17;19;23;24;25;26;29;32;40;43;47;50;53;56;11;39;46;14;15;16;18;2;4;6;8;20;21;22;27;28;30;31;33;34;35;36;37;38;41;42;44;45;48;49;51;52;54;55;57;58/rA:58nC0H0C0H0C0H0C0H0C0C0N0C0C0O0O0O0C0O0C0H0H0H0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0N0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5343,-1.5498,-1.4759;3.5324,-1.3331,-2.5387;4.7207,-1.8467,-.797;5.6577,-1.8638,-1.3438;4.7219,-2.1172,.5721;5.6592,-2.3411,1.0706;3.5356,-2.1032,1.3124;3.5338,-2.3134,2.3766;2.3678,-1.8048,.6339;2.3685,-1.5287,-.7342;.2122,-1.432,.0025;.9778,-1.6741,1.1459;.9796,-1.2086,-1.1563;.5416,-1.7518,2.2733;.5273,-.9122,-2.2376;-1.0243,-.8698,.1108;-2.0753,-1.7465,-.0921;-1.8951,-2.9175,-.293;-4.5251,-2.0181,-.1141;-4.4712,-2.5983,-1.0393;-4.4765,-2.7118,.7303;-5.4976,-1.5233,-.0849;-3.3919,-.9899,-.0429;-3.4655,-.1596,1.2659;-3.4235,-.0314,-1.2666;-4.6721,.7823,1.2889;-2.5571,.4449,1.3586;-3.4909,-.8407,2.1242;-4.6285,.9116,-1.2335;-2.5092,.5729,-1.2679;-3.423,-.6238,-2.1887;-4.6738,1.7094,.0714;-4.6423,1.3701,2.2125;-5.6052,.2067,1.3151;-4.5675,1.5902,-2.0911;-5.5588,.3428,-1.3505;-5.5571,2.3569,.0889;-3.794,2.3664,.12;1.6937,3.8459,.3321;1.4512,3.1088,1.581;.5416,3.5071,2.0418;2.2854,3.3032,2.2625;2.9175,3.3256,-.2965;3.7538,3.5015,.3876;3.1048,3.8996,-1.2096;1.4363,1.3476,-.1586;.5607,3.6238,-.5795;.7531,4.1787,-1.5033;-.339,4.0432,-.1177;2.7539,1.8096,-.6071;2.838,1.6096,-1.6806;3.5175,1.2117,-.0979;1.3099,1.5871,1.2834;2.0857,1.0082,1.7964;.3358,1.2078,1.6092;.3917,2.1024,-.8593;-.5795,1.7372,-.5104;.466,1.878,-1.9279; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-3985133.inp" -scrdir="/home/shared/scratch/" chk=EDA-downDABCO_EZisomer-NEWb.chk nprocshared=32 mem=64GB #p TD(Nstates=15) scrf=(smd,solvent=DiMethylSulfoxide) int=ultrafine w 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=9,25=1,30=1,70=32201,72=21,74=-58,75=-5/1,2,3,8 4//1 5/5=2,38=5,53=21/2 8/6=1,10=1,108=15/1 9/41=15,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 continue calc 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 12 1 12 1 12 1 12 1 12 12 14 12 12 16 16 16 12 16 12 1 1 1 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 14 12 1 1 12 1 1 14 12 1 1 12 1 1 12 1 1 12 1 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 1 0 1 0 1 0 1 0 0 2 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 2 0 1 1 0 1 1 2 0 1 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 579 RedAO= T EigKep= 1.18D-04 NBF= 579 NBsUse= 579 1.00D-06 EigRej= -1.00D+00 NBFU= 579 (5D, 7F) 2 4 6 8 20 21 22 27 28 30 31 33 34 35 36 37 38 41 42 44 45 48 49 51 52 54 55 57 58 6-31g(d,p) 1 3 5 7 9 10 12 13 17 19 23 24 25 26 29 32 40 43 47 50 53 56 6-31g(d,p) 11 39 46 6-31+g(d,p) 14 15 16 18 6-31+g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 58 58 58 1.00e+00 60 F Grimme-D2 -0.0590021358 PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 C22H29N3O4 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 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 0 370.2530999999999 AuxInfo=1/0/N:1;3;5;7;9;10;12;13;17;19;23;24;25;26;29;32;40;43;47;50;53;56;11;39;46;14;15;16;18;2;4;6;8;20;21;22;27;28;30;31;33;34;35;36;37;38;41;42;44;45;48;49;51;52;54;55;57;58/rA:58nC0H0C0H0C0H0C0H0C0C0N0C0C0O0O0O0C0O0C0H0H0H0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0N0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5344,-1.5499,-1.4759;3.5324,-1.3331,-2.5387;4.7207,-1.8467,-.797;5.6577,-1.8638,-1.3438;4.7219,-2.1171,.5721;5.6592,-2.3411,1.0706;3.5356,-2.1032,1.3124;3.5338,-2.3134,2.3766;2.3678,-1.8048,.6339;2.3685,-1.5287,-.7343;.2122,-1.432,.0025;.9778,-1.6741,1.1458;.9795,-1.2086,-1.1563;.5416,-1.7518,2.2733;.5273,-.9121,-2.2376;-1.0243,-.8698,.1107;-2.0753,-1.7465,-.0921;-1.8951,-2.9175,-.2931;-4.5251,-2.0181,-.1141;-4.4712,-2.5983,-1.0393;-4.4765,-2.7118,.7303;-5.4976,-1.5233,-.0849;-3.3919,-.99,-.0429;-3.4655,-.1596,1.2659;-3.4235,-.0314,-1.2666;-4.6721,.7823,1.2889;-2.5571,.4449,1.3586;-3.4909,-.8407,2.1242;-4.6285,.9116,-1.2335;-2.5092,.5729,-1.2679;-3.423,-.6238,-2.1887;-4.6738,1.7094,.0714;-4.6423,1.3701,2.2125;-5.6052,.2067,1.3151;-4.5675,1.5903,-2.0911;-5.5588,.3428,-1.3505;-5.5571,2.3569,.0889;-3.794,2.3664,.12;1.6937,3.8459,.3321;1.4512,3.1088,1.581;.5416,3.5071,2.0418;2.2854,3.3032,2.2625;2.9175,3.3256,-.2965;3.7538,3.5015,.3876;3.1048,3.8996,-1.2096;1.4363,1.3476,-.1586;.5607,3.6238,-.5795;.7531,4.1787,-1.5033;-.339,4.0432,-.1177;2.7539,1.8096,-.6071;2.838,1.6096,-1.6806;3.5175,1.2117,-.0979;1.3099,1.5871,1.2834;2.0857,1.0082,1.7964;.3358,1.2078,1.6092;.3917,2.1024,-.8593;-.5795,1.7372,-.5104;.466,1.878,-1.9279; 0.2436620 0.1338197 0.1033948 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 598 597 597 598 598 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 1 1 -1320.23707601338 -1320.41444220894 -0.177366195559 -1320.58619270638 -0.171750497435 -1320.60741118086 -0.021218474484 -1320.61302488858 -0.005613707719 -1320.61323898177 -0.000214093191 -1320.61327483402 -0.000035852246 -1320.61327980631 -0.000004972289 -1320.61328069113 -0.000000884823 -1320.61328091372 -0.000000222591 -1320.61328094999 -0.000000036268 -1320.61328095774 -0.000000007747 -1320.61328095888 -0.000000001141 -1320.61328095924 -0.000000000362 -1320.61328095906 0.000000000176 -1320.61328096 15 1.311655434001e+03 -9.160641042244e+03 3.485451142991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589168073 LenY= 8588797801 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.3470 370.44 0.0538 0.000 105 108 -0.10865 106 108 0.11949 107 108 0.68128 -1320.49028221 2 Singlet-A 4.4155 280.80 0.0006 0.000 98 109 -0.10531 102 108 0.54501 102 111 0.10021 103 108 0.36873 3 Singlet-A 4.4797 276.77 0.0047 0.000 100 108 -0.10661 102 108 0.10500 104 108 -0.18495 105 108 0.37446 106 108 0.51944 4 Singlet-A 4.7599 260.48 0.0459 0.000 104 108 0.44255 105 108 0.34569 105 109 0.10725 106 108 -0.10071 106 109 0.24891 107 109 0.29206 5 Singlet-A 4.9273 251.63 0.0781 0.000 104 108 -0.21115 105 108 -0.19125 105 109 -0.12372 107 109 0.61794 6 Singlet-A 5.0150 247.23 0.0038 0.000 98 108 0.56476 98 111 0.10002 99 108 -0.20176 100 108 0.14906 102 109 -0.17336 103 108 -0.12219 103 109 -0.12237 7 Singlet-A 5.6737 218.52 0.0779 0.000 98 108 -0.11098 100 108 0.23958 103 108 -0.16671 104 108 0.32615 105 108 -0.29080 106 108 0.38982 107 108 -0.15250 8 Singlet-A 5.8461 212.08 0.0086 0.000 94 110 0.30137 102 110 -0.31550 103 110 0.47039 105 110 0.11138 106 110 0.10921 9 Singlet-A 5.9410 208.69 0.1082 0.000 98 108 -0.19746 100 108 0.35567 102 108 0.21885 103 108 -0.29499 103 110 -0.10945 104 108 -0.14221 104 109 -0.12766 105 108 0.22877 105 109 -0.15484 106 108 -0.15735 10 Singlet-A 6.0663 204.38 0.1680 0.000 104 108 0.12331 105 109 -0.15511 106 109 -0.22607 107 112 0.40565 107 113 0.42732 11 Singlet-A 6.0998 203.26 0.6241 0.000 104 108 -0.24319 104 109 -0.13583 105 108 -0.10743 105 109 0.25237 106 109 0.44510 107 112 0.21544 107 113 0.22373 12 Singlet-A 6.3011 196.76 0.0001 0.000 105 110 -0.10656 107 110 0.68183 13 Singlet-A 6.3393 195.58 0.0027 0.000 94 108 0.23054 96 108 0.10822 99 108 -0.12830 100 108 0.32250 102 108 -0.27765 103 108 0.39903 104 109 -0.17331 105 109 -0.11826 14 Singlet-A 6.4943 190.91 0.2936 0.000 100 108 0.24662 104 109 0.47051 105 109 0.38545 106 109 -0.12451 15 Singlet-A 6.5541 189.17 0.0007 0.000 89 108 0.19758 98 108 0.22787 102 109 0.47700 103 109 0.34350 PT23400.200S Wed Aug 2 00:39:05 2023 -19.36878 -19.28259 -19.28158 -19.27930 -14.55275 -14.43890 -14.43768 -10.44177 -10.43564 -10.43546 -10.32547 -10.32492 -10.31983 -10.31960 -10.31824 -10.31462 -10.31360 -10.30279 -10.30265 -10.30232 -10.30197 -10.30189 -10.30017 -10.28715 -10.28587 -10.27905 -10.27869 -10.27691 -10.27586 -1.27653 -1.18065 -1.16809 -1.15232 -1.05992 -1.04595 -0.97705 -0.97421 -0.94390 -0.88426 -0.87098 -0.86259 -0.84739 -0.84675 -0.83684 -0.79105 -0.78168 -0.76596 -0.72489 -0.72410 -0.71750 -0.71599 -0.71577 -0.70197 -0.68463 -0.65297 -0.63271 -0.61638 -0.61240 -0.59634 -0.59420 -0.58242 -0.58191 -0.57942 -0.57708 -0.55827 -0.55089 -0.54422 -0.54108 -0.53862 -0.53166 -0.53096 -0.52622 -0.52153 -0.50371 -0.49773 -0.48824 -0.48777 -0.48532 -0.48269 -0.47495 -0.47024 -0.47005 -0.46499 -0.45949 -0.45409 -0.45193 -0.45173 -0.45059 -0.44777 -0.43695 -0.42981 -0.41755 -0.40975 -0.40467 -0.39533 -0.39229 -0.39097 -0.38827 -0.38570 -0.37318 -0.37055 -0.35996 -0.35939 -0.34888 -0.34514 -0.33675 -0.26127 -0.01629 0.03234 0.06725 0.10657 0.11454 0.13180 0.14192 0.14773 0.15304 0.16098 0.16774 0.17235 0.17403 0.18039 0.18872 0.19196 0.20005 0.20428 0.20486 0.21077 0.21457 0.21841 0.22329 0.22469 0.22818 0.23083 0.23624 0.23952 0.24810 0.24942 0.25337 0.25452 0.25865 0.26550 0.26939 0.27243 0.27306 0.27583 0.27825 0.27928 0.28277 0.29239 0.29615 0.29862 0.30040 0.30236 0.30720 0.31194 0.31570 0.31787 0.31976 0.32297 0.32530 0.32936 0.33302 0.33762 0.34275 0.34563 0.34774 0.34937 0.35275 0.35996 0.36205 0.36721 0.37549 0.37854 0.38393 0.38644 0.39132 0.39786 0.40168 0.40813 0.41618 0.42105 0.42630 0.43608 0.43680 0.44281 0.45258 0.45533 0.46576 0.47189 0.47670 0.48665 0.50030 0.51338 0.51412 0.53121 0.54784 0.55745 0.56633 0.58343 0.60261 0.60854 0.62290 0.63465 0.64008 0.64430 0.64848 0.64987 0.65964 0.66420 0.66889 0.67290 0.67658 0.68328 0.69352 0.69493 0.69914 0.70473 0.71011 0.72142 0.73120 0.73716 0.74060 0.75001 0.75331 0.75991 0.76488 0.77034 0.78650 0.79024 0.79272 0.80392 0.81267 0.81789 0.82457 0.82638 0.83486 0.84034 0.85281 0.85582 0.85905 0.86151 0.88246 0.88867 0.89337 0.90487 0.90689 0.90933 0.91273 0.91737 0.91951 0.92358 0.92770 0.93591 0.93743 0.94141 0.94827 0.95028 0.96484 0.97135 0.97395 0.97639 0.98403 0.98788 0.99091 0.99373 0.99664 0.99941 1.00440 1.00581 1.00903 1.01735 1.01883 1.02211 1.03634 1.04166 1.04664 1.05487 1.06184 1.06508 1.06617 1.07315 1.07895 1.08475 1.08741 1.09663 1.10071 1.11059 1.11625 1.11820 1.13285 1.14425 1.16501 1.17321 1.17735 1.18453 1.19647 1.21030 1.22410 1.22978 1.23972 1.24397 1.25168 1.25688 1.26628 1.28087 1.29185 1.29699 1.30504 1.31038 1.31884 1.32456 1.33423 1.33692 1.34375 1.35112 1.35632 1.35835 1.36487 1.37924 1.38249 1.39121 1.39893 1.41693 1.42048 1.42410 1.43216 1.44304 1.45518 1.47388 1.47531 1.48005 1.48925 1.49220 1.50297 1.50491 1.50772 1.52311 1.53475 1.54911 1.55219 1.56345 1.57557 1.58940 1.59874 1.61311 1.63436 1.64111 1.64310 1.65039 1.66047 1.66445 1.67963 1.68389 1.70744 1.71223 1.73784 1.74542 1.76816 1.78088 1.78946 1.79902 1.81064 1.81757 1.82832 1.83360 1.83848 1.85195 1.85805 1.86751 1.86834 1.88128 1.88709 1.90646 1.90968 1.91689 1.92200 1.93162 1.93216 1.93891 1.94832 1.95147 1.95662 1.95970 1.96346 1.97019 1.97666 1.97984 1.98910 1.99602 1.99787 1.99920 2.00807 2.01155 2.02037 2.02370 2.03795 2.04241 2.04439 2.04748 2.06001 2.06433 2.07262 2.07897 2.08787 2.09169 2.09484 2.10660 2.10919 2.12346 2.13705 2.14338 2.14554 2.15084 2.15437 2.15765 2.17341 2.17994 2.18335 2.19527 2.20834 2.21375 2.21763 2.22375 2.22964 2.24464 2.24703 2.25254 2.25451 2.25732 2.27577 2.28242 2.28569 2.28925 2.29255 2.29698 2.30721 2.31539 2.32991 2.33447 2.34566 2.35744 2.36271 2.36664 2.37535 2.38268 2.38735 2.38882 2.40077 2.41263 2.44518 2.45337 2.45479 2.46091 2.46820 2.47351 2.47647 2.47995 2.48803 2.50381 2.50494 2.51064 2.51089 2.51470 2.51559 2.53087 2.53640 2.54349 2.55241 2.55859 2.56437 2.57319 2.58260 2.58399 2.59542 2.59767 2.60760 2.61667 2.61913 2.63078 2.64977 2.65409 2.65493 2.65885 2.66823 2.66996 2.67703 2.68164 2.68671 2.69256 2.70557 2.70734 2.71492 2.72929 2.74907 2.75558 2.76358 2.77308 2.78982 2.79684 2.80628 2.81492 2.81939 2.82234 2.82915 2.83144 2.84783 2.85191 2.85900 2.86136 2.86561 2.88087 2.89508 2.89999 2.91058 2.91312 2.92536 2.93092 2.94836 2.94927 2.95645 2.95878 2.96338 2.97658 2.97913 2.98176 2.99350 3.00181 3.00632 3.02890 3.04331 3.05377 3.06261 3.07208 3.10444 3.12076 3.13601 3.15264 3.16386 3.18450 3.19928 3.20731 3.22297 3.26081 3.26763 3.28634 3.32212 3.33380 3.34123 3.34263 3.37723 3.38871 3.39960 3.41064 3.41425 3.42602 3.43067 3.44856 3.45291 3.46561 3.48263 3.48785 3.49468 3.50428 3.50536 3.51874 3.56050 3.56674 3.57050 3.58177 3.58540 3.59557 3.60091 3.63266 3.64684 3.65839 3.68103 3.69025 3.71857 3.98118 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 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 C H C H C H C H C C N C C O O O C O C H H H C C C C H H C H H C H H H H H H N C H H C H H N C H H C H H C H H C H H -0.151082 0.191354 -0.138848 0.178810 -0.141283 0.178324 -0.149832 0.192935 -0.017313 -0.001501 -0.370178 0.599343 0.639605 -0.599271 -0.588931 -0.113929 0.662821 -0.518323 -0.362613 0.145609 0.143111 0.137276 -0.092080 -0.218718 -0.219781 -0.239015 0.152759 0.136384 -0.237266 0.148611 0.137072 -0.229520 0.128266 0.123674 0.129104 0.124163 0.123427 0.117416 -0.511213 -0.107438 0.144255 0.144048 -0.107603 0.143776 0.143847 -0.643337 -0.108322 0.143178 0.142271 -0.091284 0.155625 0.151385 -0.107244 0.153115 0.149895 -0.097765 0.148512 0.153720 -0.00000 3.5726 2.6202 -0.1428 4.4328 -123.1143 -192.4625 -176.1469 -17.1195 -1.9795 -2.5631 40.7936 -28.5546 -12.2390 -17.1195 -1.9795 -2.5631 96.3072 -34.3711 -4.1918 6.8257 -52.8337 -3.4186 17.8599 19.0860 -12.5588 -6.7924 -7891.1614 -4995.8480 -1500.1885 -252.7265 -19.4153 -214.6448 -106.2976 -6.9512 14.9441 -2185.6783 -1613.3388 -938.1157 -35.9323 -18.5131 -10.0147 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DALTON-N05 MUMA 2023-08-02T00:00:00.000 0 continue calc 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1320.613281 RMSD=4.463e-09 PG=C01 [X(C22H29N3O4)] 0 3.534351 -1.549854 -1.475926 0 3.532371 -1.333128 -2.538707 0 4.720732 -1.846713 -0.796961 0 5.657721 -1.863837 -1.343834 0 4.7219 -2.117148 0.572083 0 5.659239 -2.34111 1.070557 0 3.535564 -2.103228 1.312413 0 3.533802 -2.313363 2.376601 0 2.367825 -1.804796 0.633933 0 2.368535 -1.528728 -0.734253 0 0.21224 -1.432 0.00246 0 0.977785 -1.674096 1.145845 0 0.979548 -1.208585 -1.156339 0 0.541581 -1.751814 2.273271 0 0.527322 -0.912145 -2.237556 0 -1.024259 -0.869763 0.110746 0 -2.07531 -1.746488 -0.092059 0 -1.895064 -2.917485 -0.293051 0 -4.525128 -2.018062 -0.11413 0 -4.471191 -2.598283 -1.039261 0 -4.476462 -2.711781 0.730273 0 -5.497619 -1.523308 -0.084933 0 -3.39187 -0.989953 -0.042886 0 -3.465547 -0.159571 1.265913 0 -3.423471 -0.031412 -1.266605 0 -4.672132 0.782292 1.288857 0 -2.557084 0.444906 1.358627 0 -3.490937 -0.840713 2.124225 0 -4.628546 0.911644 -1.233524 0 -2.509203 0.572919 -1.267888 0 -3.423025 -0.62383 -2.188743 0 -4.673775 1.709375 0.071393 0 -4.642341 1.370089 2.212544 0 -5.605232 0.206651 1.315099 0 -4.56755 1.590251 -2.091076 0 -5.558833 0.342761 -1.350482 0 -5.557069 2.356905 0.08894 0 -3.79396 2.366355 0.119975 0 1.693681 3.845882 0.332105 0 1.451175 3.108849 1.581035 0 0.541585 3.507058 2.041807 0 2.285423 3.303216 2.262469 0 2.917477 3.325587 -0.296502 0 3.753785 3.501539 0.387618 0 3.104838 3.899585 -1.209558 0 1.436266 1.347589 -0.158611 0 0.560711 3.623766 -0.579465 0 0.753098 4.178667 -1.503305 0 -0.338983 4.04322 -0.117701 0 2.753922 1.809635 -0.607116 0 2.838021 1.609574 -1.680564 0 3.517469 1.211721 -0.097894 0 1.309908 1.587117 1.283431 0 2.085662 1.008187 1.796427 0 0.335773 1.207835 1.609228 0 0.391729 2.102369 -0.859317 0 -0.579535 1.73724 -0.510364 0 0.465973 1.878032 -1.927932