Gaussian 16 28-Nov-2023 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 68 68 126 128 1529 (5D, 7F) def2TZVPP 198 C1[X(C28H36N2NiO)] UB3LYP def2TZVPP SP #P B3LYP/Def2TZVPP SCRF(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 439.00579999999974 0 3 AuxInfo=1/0/N:32,36,40,44,48,52,5,15,3,14,4,11,7,12,2,10,30,31,26,27;23,21,22,19,20,18;61,60,57,59,58;1/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20);(2,3)(4,5);;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19-1,20-1;1.3,2.3,3.3,4.3,5.3,6.2;3.3;/rA:68nNiC3C3C3C3HC3HHC3C3C3HC3C3HHC3C3C3C3C3C3HHNNHHCCCHHHCHHHCHHHCHHHCHHHCHHHHCOCCCHHHHHHH/rB:;;s2;s3;s3;s4s5;s4;s5;s2;s10;s11;s11;;s12s14;s14;s15;s1;s18;s18;s19;s20;s21s22;s21;s22;s1s2s3;s1s10s14;s20;s19;s7;s12;s30;s32;s32;s32;s30;s36;s36;s36;s30;s40;s40;s40;s31;s44;s44;s44;s31;s48;s48;s48;s31;s52;s52;s52;s23;s1;s57;s58;s59;s57s60;s57;s59;s59;s60;s60;s61;s61;/rC:1.6307,-1.439,.2047;-.1666,.7542,-.4317;2.0293,1.4804,-.564;-.6229,2.0001,-.8607;1.6385,2.7405,-1.0009;3.0768,1.2383,-.4234;.2765,3.0304,-1.161;-1.6868,2.172,-.9613;2.4032,3.4787,-1.2057;-1.0555,-.3821,-.1149;-2.4432,-.3464,-.2509;-3.2237,-1.4678,.0556;-2.9215,.5592,-.6019;-1.1537,-2.5836,.6034;-2.5385,-2.6098,.4946;-.6025,-3.4584,.935;-3.063,-3.5206,.7538;3.4184,-1.6624,1.0579;4.6162,-1.0137,.6815;3.5622,-2.6319,2.0803;5.8545,-1.2983,1.2669;4.7916,-2.9333,2.678;5.949,-2.2648,2.2717;6.7475,-.7697,.937;4.847,-3.6895,3.4593;1.1592,.501,-.2851;-.4183,-1.5015,.3125;2.6854,-3.1833,2.4239;4.5944,-.2634,-.1086;-.245,4.392,-1.6266;-4.745,-1.4092,-.1018;-1.1052,4.2004,-2.8943;-.5182,3.7499,-3.7029;-1.973,3.5593,-2.7067;-1.4765,5.1713,-3.2422;-1.1118,5.0033,-.5044;-1.9656,4.3635,-.2572;-.5237,5.1516,.4085;-1.5017,5.9775,-.8218;.8969,5.3666,-1.9528;1.5231,5.5682,-1.0765;1.5389,4.9859,-2.7553;.4768,6.3213,-2.287;-5.0844,-1.1124,-1.5786;-4.665,-.156,-1.9079;-4.6945,-1.898,-2.2358;-6.1718,-1.0657,-1.7097;-5.3017,-.2796,.7913;-5.0668,-.4617,1.8463;-4.8907,.6975,.5164;-6.3917,-.2258,.6885;-5.4187,-2.7297,.3014;-5.0824,-3.5656,-.3223;-5.2241,-2.9817,1.3499;-6.5031,-2.638,.177;6.9085,-2.4931,2.7299;1.7628,-2.2732,-1.6207;1.9901,-3.6897,-1.3942;3.3542,-3.9722,-1.6998;3.6805,-3.0666,-2.8868;2.9206,-1.7786,-2.5076;.7921,-2.2056,-2.1327;3.9983,-3.7351,-.8396;3.4354,-5.0427,-1.9164;4.7564,-2.9126,-3.0202;3.2754,-3.5017,-3.8084;3.5899,-1.1072,-1.9579;2.5614,-1.2289,-3.386;/R:/0/N:32,36,40,44,48,52,23,21,22,60,19,20,61,5,15,3,14,59,4,11,7,12,18,2,10,57,30,31,26,27,1,58/E:(1,2,3,4,5,6)(8,9)(11,12)(14,15)(16,17)(19,20)(21,22)(24,25)(27,28)(29,30)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.4 g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-2050.inp" -scrdir="/scratch/" mem=100GB nprocshared=24 #P B3LYP/Def2TZVPP SCRF(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 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=1,70=32201,72=20,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 opt of Geom 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 58 12 12 12 12 1 12 1 1 12 12 12 1 12 12 1 1 12 12 12 12 12 12 1 1 14 14 1 1 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12 16 12 12 12 1 1 1 1 1 1 1 57.9353471 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 1 0 0 0 1 0 0 1 1 0 0 0 0 0 0 1 1 2 2 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 0 0 0 0 1 1 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) 0.10000e-02 0.10000e-05 F 1736 A 1529 A 2323 1736 3837.9478879698 68 1.00e+00 60 T IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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 Grimme-D3(BJ) -0.1588999541 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 C28H36N2NiO(3) 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 0 0 0 0 0 0 0 0 0 0 439.00579999999974 AuxInfo=1/0/N:32,36,40,44,48,52,5,15,3,14,4,11,7,12,2,10,30,31,26,27;23,21,22,19,20,18;61,60,57,59,58;1/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20);(2,3)(4,5);;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19-1,20-1;1.3,2.3,3.3,4.3,5.3,6.2;3.3;/rA:68nNiC3C3C3C3HC3HHC3C3C3HC3C3HHC3C3C3C3C3C3HHNNHHCCCHHHCHHHCHHHCHHHCHHHCHHHHCOCCCHHHHHHH/rB:;;s2;s3;s3;s4s5;s4;s5;s2;s10;s11;s11;;s12s14;s14;s15;s1;s18;s18;s19;s20;s21s22;s21;s22;s1s2s3;s1s10s14;s20;s19;s7;s12;s30;s32;s32;s32;s30;s36;s36;s36;s30;s40;s40;s40;s31;s44;s44;s44;s31;s48;s48;s48;s31;s52;s52;s52;s23;s1;s57;s58;s59;s57s60;s57;s59;s59;s60;s60;s61;s61;/rC:-1.5099,-.5021,-.2662;1.0815,.8127,-.2303;-.6021,2.4037,-.196;2.0503,1.8101,-.1244;.314,3.4427,-.0835;-1.6674,2.6008,-.2382;1.6863,3.1598,-.0446;3.0972,1.5359,-.1049;-.0573,4.4582,-.0321;1.3914,-.6298,-.3006;2.682,-1.1533,-.226;2.9009,-2.5351,-.286;3.5243,-.482,-.1161;.5051,-2.7638,-.481;1.7648,-3.3464,-.418;-.3884,-3.3734,-.5766;1.842,-4.4248,-.4729;-3.3322,-.1205,-.9786;-4.1096,1.0319,-.7243;-3.9842,-1.1233,-1.7371;-5.4231,1.1824,-1.1816;-5.2979,-.9938,-2.2028;-6.027,.1651,-1.9254;-5.9783,2.0912,-.9547;-5.753,-1.7966,-2.7807;-.2415,1.1156,-.2659;.3094,-1.4389,-.4284;-3.4546,-2.0481,-1.9713;-3.6863,1.8452,-.1352;2.7653,4.2397,.0671;4.3246,-3.0902,-.2008;3.6341,3.963,1.3129;3.0269,3.9724,2.2253;4.14,2.9937,1.2518;4.4051,4.7363,1.408;3.6498,4.1923,-1.1978;4.1357,3.218,-1.3166;3.0566,4.3874,-2.0984;4.4349,4.9547,-1.1337;2.1624,5.6471,.1937;1.5608,5.9128,-.6827;1.5324,5.7402,1.0856;2.9694,6.3829,.2776;4.9441,-2.674,1.1511;4.9896,-1.5852,1.2595;4.3616,-3.0742,1.9888;5.9662,-3.0627,1.229;5.1653,-2.5026,-1.3548;4.7417,-2.7766,-2.3278;5.2198,-1.41,-1.3043;6.1889,-2.8918,-1.3061;4.3543,-4.6227,-.3038;3.796,-5.0966,.5114;3.94,-4.9741,-1.2555;5.3908,-4.9717,-.243;-7.0484,.2739,-2.2825;-1.7256,-.8195,1.7083;-2.5285,-2.0235,1.8313;-3.8389,-1.6399,2.243;-3.6173,-.4635,3.193;-2.4619,.2819,2.4934;-.7512,-1.0645,2.1551;-4.4405,-1.3319,1.3744;-4.313,-2.5102,2.7093;-4.5141,.1511,3.324;-3.3038,-.8341,4.1764;-2.8718,1.0471,1.8245;-1.8013,.7938,3.2037;/R:/0/N:32,36,40,44,48,52,23,21,22,60,19,20,61,5,15,3,14,59,4,11,7,12,18,2,10,57,30,31,26,27,1,58/E:(1,2,3,4,5,6)(8,9)(11,12)(14,15)(16,17)(19,20)(21,22)(24,25)(27,28)(29,30)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.4 0.1404279 0.0913872 0.0658015 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= 1656 1656 1656 1656 1656 MxSgAt= 68 MxSgA2= 68. 1 open 1 1 1 -2780.60642145037 -2780.55577091339 0.050650536971 -2782.25167037840 -1.695899465009 -2782.37766402772 -0.125993649312 -2782.42897578028 -0.051311752561 -2782.43775901238 -0.008783232107 -2782.43878068926 -0.001021676874 -2782.43901236732 -0.000231678058 -2782.43913986141 -0.000127494095 -2782.43916301131 -0.000023149897 -2782.43916987906 -0.000006867755 -2782.43917181683 -0.000001937764 -2782.43917295742 -0.000001140590 -2782.43917354033 -0.000000582910 -2782.43917395210 -0.000000411777 -2782.43917412462 -0.000000172512 -2782.43917419017 -0.000000065556 -2782.43917423249 -0.000000042318 -2782.43917425126 -0.000000018765 -2782.43917426161 -0.000000010351 -2782.43917426726 -0.000000005650 -2782.43917426862 -0.000000001368 -2782.43917426926 -0.000000000639 -2782.43917426959 -0.000000000325 -2782.43917426944 0.000000000153 -2782.43917426972 -0.000000000281 -2782.43917426978 -0.000000000064 -2782.43917427 27 2.0221 2.772644844578e+03 -1.423631732012e+04 4.843454662822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13415688944 LenY= 13412673512 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. 2.0221 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 Ni C C C C H C H H C C C H C C H H C C C C C C H H N N H H C C C H H H C H H H C H H H C H H H C H H H C H H H H C O C C C H H H H H H H 61 13 13 13 13 1 13 1 1 13 13 13 1 13 13 1 1 13 13 13 13 13 13 1 1 14 14 1 1 13 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 1 13 17 13 13 13 1 1 1 1 1 1 1 0.45074 -0.00087 -0.00001 0.00049 0.00191 0.00064 0.00198 0.00041 0.00020 0.00159 -0.00210 0.00274 0.00022 0.00425 0.00089 0.00044 0.00015 0.00724 -0.00411 0.02035 -0.00175 0.00576 0.00103 0.00000 0.00035 0.11101 0.04068 0.00109 0.00036 -0.00070 -0.00096 0.00151 -0.00001 -0.00000 0.00012 0.00152 -0.00000 -0.00001 0.00014 0.00007 0.00000 -0.00000 -0.00001 0.00207 -0.00000 -0.00002 0.00016 0.00179 -0.00001 -0.00001 0.00017 0.00005 -0.00001 0.00000 -0.00001 -0.00017 0.11064 0.02311 0.00092 0.00121 -0.00308 0.00140 0.00058 0.00012 -0.00010 -0.00010 0.00404 0.00140 -90.17641 -0.49052 -0.00721 0.27635 1.07087 1.42776 1.11440 0.92643 0.45460 0.89538 -1.18057 1.53949 0.48356 2.38714 0.49944 0.98243 0.32664 4.06966 -2.31232 11.43725 -0.98232 3.23552 0.58055 0.00293 0.77732 17.93363 6.57225 2.44708 0.80467 -0.39625 -0.54028 0.84693 -0.02012 -0.00465 0.26536 0.85590 -0.00308 -0.01837 0.31623 0.03870 0.00255 -0.00350 -0.01790 1.16110 -0.00295 -0.03681 0.36435 1.00745 -0.01958 -0.03167 0.37720 0.02804 -0.01918 0.00051 -0.03134 -0.37652 62.18862 -7.00468 0.51896 0.68191 -1.73261 3.12911 1.29557 0.26114 -0.22270 -0.21423 9.02136 3.11812 -32.17719 -0.17503 -0.00257 0.09861 0.38211 0.50946 0.39764 0.33057 0.16221 0.31949 -0.42126 0.54933 0.17255 0.85179 0.17821 0.35056 0.11655 1.45216 -0.82509 4.08110 -0.35052 1.15451 0.20716 0.00104 0.27737 6.39916 2.34514 0.87318 0.28713 -0.14139 -0.19279 0.30220 -0.00718 -0.00166 0.09469 0.30540 -0.00110 -0.00655 0.11284 0.01381 0.00091 -0.00125 -0.00639 0.41431 -0.00105 -0.01313 0.13001 0.35948 -0.00699 -0.01130 0.13459 0.01000 -0.00685 0.00018 -0.01118 -0.13435 22.19045 -2.49945 0.18518 0.24332 -0.61824 1.11654 0.46229 0.09318 -0.07947 -0.07644 3.21905 1.11262 -30.07961 -0.16362 -0.00240 0.09218 0.35720 0.47625 0.37172 0.30902 0.15164 0.29867 -0.39380 0.51352 0.16130 0.79627 0.16660 0.32770 0.10896 1.35749 -0.77131 3.81506 -0.32767 1.07925 0.19365 0.00098 0.25929 5.98201 2.19227 0.81626 0.26841 -0.13218 -0.18022 0.28250 -0.00671 -0.00155 0.08851 0.28550 -0.00103 -0.00613 0.10548 0.01291 0.00085 -0.00117 -0.00597 0.38730 -0.00098 -0.01228 0.12154 0.33605 -0.00653 -0.01056 0.12582 0.00935 -0.00640 0.00017 -0.01045 -0.12559 20.74389 -2.33651 0.17310 0.22746 -0.57794 1.04376 0.43216 0.08711 -0.07429 -0.07146 3.00920 1.04009 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-KIMIK2190 AKSHARMA 2023-11-29T00:00:00.000 0 opt of Geom 0 3 Version=AM64L-G16RevA.03 State=3-A HF=-2782.4391743 S2=2.022078 S2-1=0. S2A=2.000138 RMSD=2.269e-09 Dipole=-4.1736681,2.795877,-1.1429538 Quadrupole=3.7028981,7.277057,-10.9799551,9.5270764,-8.7060195,-7.4165966 PG=C01 [X(C28H36N2Ni1O1)] 0 1.6306886781 -1.4389890627 0.2047356343 0 -0.166545406 0.7542031574 -0.4316575174 0 2.0293034023 1.4803861158 -0.5639698776 0 -0.622904955 2.0000998984 -0.8606982752 0 1.6384909083 2.740468569 -1.0008496505 0 3.0767749668 1.238319077 -0.4234193813 0 0.2764804479 3.0303732981 -1.1610118052 0 -1.6868530886 2.1720047246 -0.9613284712 0 2.4032373112 3.4786750142 -1.2057396357 0 -1.0555396223 -0.3821303394 -0.1149191255 0 -2.443154995 -0.3464076296 -0.2508867343 0 -3.2236969737 -1.4678042478 0.0556314206 0 -2.9214885016 0.559230048 -0.6019421114 0 -1.1537026211 -2.5836027167 0.6034001559 0 -2.5385241644 -2.6098009806 0.4945954646 0 -0.6024753004 -3.4584242203 0.9349737646 0 -3.0629758422 -3.5205622597 0.7538274709 0 3.4184448243 -1.6623984892 1.0578987324 0 4.6161815282 -1.0137015771 0.6815275648 0 3.5622123802 -2.6319230124 2.0803032156 0 5.8545330686 -1.2983147497 1.2669185465 0 4.7916281374 -2.9332673738 2.6780184555 0 5.9489950118 -2.2648331937 2.2717020717 0 6.7474866598 -0.7696821465 0.936976764 0 4.8470283156 -3.6895249791 3.4593355729 0 1.1592035312 0.5009918348 -0.2851106297 0 -0.4182887959 -1.5014754031 0.3124879282 0 2.6854380897 -3.1832478146 2.4238750432 0 4.5944401102 -0.2634181238 -0.1085904689 0 -0.244973761 4.3920065303 -1.6265892928 0 -4.7449875083 -1.4092502392 -0.1017631497 0 -1.1051532543 4.2003750014 -2.8942823054 0 -0.5182098584 3.7498833739 -3.7028779875 0 -1.9729631417 3.5593237843 -2.7067458345 0 -1.4764791961 5.1712727488 -3.2421692856 0 -1.1118234974 5.0033306685 -0.5043814781 0 -1.9655682724 4.3635200373 -0.2572232998 0 -0.5237186946 5.1515463336 0.4084887601 0 -1.5016616393 5.9775342106 -0.8217989556 0 0.8969366024 5.36660862 -1.9527794663 0 1.5231158697 5.5681535411 -1.0765030438 0 1.5388946028 4.9859259913 -2.7552632203 0 0.4767752025 6.3213516938 -2.2869488756 0 -5.0844342401 -1.1124154517 -1.578606703 0 -4.6649451363 -0.1559659011 -1.9079157743 0 -4.6944690636 -1.8980415912 -2.2358234039 0 -6.1717970586 -1.0656810467 -1.7097446157 0 -5.3016484978 -0.2795756755 0.7913517379 0 -5.0667963068 -0.4617108082 1.8463074454 0 -4.890705004 0.697503288 0.5163629744 0 -6.3916631653 -0.2257556029 0.6884848323 0 -5.4187429787 -2.7297231865 0.3013481474 0 -5.0824087892 -3.5655893465 -0.3223327975 0 -5.2240490612 -2.981705866 1.349914663 0 -6.5031203489 -2.6379977198 0.1770135281 0 6.9085312462 -2.4930684989 2.7299211911 0 1.7628162763 -2.273222517 -1.6207324237 0 1.9900763824 -3.68971035 -1.394252842 0 3.354180953 -3.9722322223 -1.69977243 0 3.6804739575 -3.0666175169 -2.8868350069 0 2.9206435636 -1.7786051707 -2.5076390626 0 0.792057634 -2.2056316897 -2.1327038837 0 3.9983488244 -3.7350619311 -0.839553535 0 3.4353802166 -5.0427406986 -1.9164333491 0 4.7563710552 -2.9125685437 -3.0201559012 0 3.2753556449 -3.5016931981 -3.808433687 0 3.5899531245 -1.1072212666 -1.9578579686 0 2.5614274526 -1.2289396915 -3.386032092