Gaussian 09 22-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 59 59 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethanol) nosymm scf=maxcyc=512 444.3099999999998 0 1 AuxInfo=1/0/N:46,50,39,41,25,27,37,38,23,24,3,4,13,14,5,7,15,17,33,43,29,36,22,2,12,9,19,1,54,57,55,56,58,59,32/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(24,25)(26,27)(29,30)(31,32,33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,31.1,32.1,33.1,34.1/rA:59nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHOCHHC3C3C3C3HC3HC3HHCHHHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s1;s32;s33;s33;s33;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;s46;s46;s46;s29;s50;s50;s50;s9;s54;s54;s19;s57;s57;/rC:-.3728,-.2375,-.3861;-1.7316,.129,.2352;-2.6606,.8126,-.5668;-2.0168,-.0495,1.5948;-3.8589,1.2768,-.0402;-2.4395,.9817,-1.6147;-3.2142,.4062,2.1419;-1.3038,-.5422,2.2451;-4.1226,1.0591,1.3132;-4.5795,1.7989,-.6567;-3.4395,.265,3.1913;.44,-1.2798,.4095;1.8232,-1.1104,.5629;-.1553,-2.4574,.8902;2.5951,-2.0731,1.2052;2.2982,-.2195,.171;.5999,-3.4311,1.5323;-1.22,-2.6201,.7652;1.9711,-3.2229,1.6867;3.6624,-1.9416,1.3311;.1425,-4.3371,1.9087;-.5221,-.8185,-1.804;.3982,-.4869,-2.8041;-1.5255,-1.7502,-2.0995;.3062,-1.0671,-4.0698;1.1844,.2281,-2.592;-1.6096,-2.3274,-3.3651;-2.256,-2.0244,-1.344;-.6974,-1.9949,-4.376;1.0312,-.7928,-4.8327;-2.3994,-3.0462,-3.5704;.3805,.9723,-.5404;.5198,1.8145,.6222;-.4047,2.388,.7631;.6819,1.2104,1.5225;1.694,2.7199,.3691;2.9122,2.5275,1.0283;1.5975,3.7495,-.5766;4.0077,3.3491,.7535;3.0073,1.7292,1.7608;2.6931,4.5642,-.8527;.6584,3.9058,-1.102;3.9168,4.3805,-.1892;4.946,3.184,1.2778;2.6007,5.357,-1.5916;5.0899,5.2903,-.4688;5.1467,5.5544,-1.5305;5.0013,6.2294,.0931;6.0376,4.8242,-.1805;-.812,-2.5957,-5.7568;-1.4712,-1.9916,-6.3942;.1626,-2.6471,-6.2533;-1.2329,-3.6061,-5.7203;-5.3871,1.5392,1.8797;-6.1766,2.1188,1.1303;-5.6004,1.3409,3.078;2.7742,-4.2401,2.3671;2.2032,-5.2524,2.7817;3.9847,-4.0379,2.4948; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-405334.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethano 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 1 1 2 0 0 2 0 0 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/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 59 1.00e+00 60 F 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 914 RedAO= T EigKep= 1.02D-06 NBF= 914 NBsUse= 905 1.00D-06 EigRej= 7.82D-07 NBFU= 905 Grimme-D3 -0.0685935633 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 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 0 444.3099999999998 AuxInfo=1/0/N:46,50,39,41,25,27,37,38,23,24,3,4,13,14,5,7,15,17,33,43,29,36,22,2,12,9,19,1,54,57,55,56,58,59,32/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(24,25)(26,27)(29,30)(31,32,33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,31.1,32.1,33.1,34.1/rA:59nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHOCHHC3C3C3C3HC3HC3HHCHHHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s1;s32;s33;s33;s33;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;s46;s46;s46;s29;s50;s50;s50;s9;s54;s54;s19;s57;s57;/rC:-.3728,-.2375,-.3861;-1.7316,.129,.2352;-2.6607,.8126,-.5668;-2.0168,-.0495,1.5948;-3.8589,1.2768,-.0402;-2.4395,.9816,-1.6147;-3.2142,.4062,2.1419;-1.3038,-.5422,2.2451;-4.1226,1.0591,1.3132;-4.5795,1.7989,-.6567;-3.4395,.265,3.1913;.44,-1.2798,.4095;1.8232,-1.1104,.5629;-.1553,-2.4574,.8902;2.5951,-2.0731,1.2052;2.2983,-.2195,.171;.5999,-3.4311,1.5323;-1.22,-2.6201,.7652;1.9711,-3.2229,1.6867;3.6624,-1.9415,1.3311;.1425,-4.3371,1.9087;-.522,-.8185,-1.804;.3982,-.4869,-2.8041;-1.5255,-1.7502,-2.0995;.3062,-1.0671,-4.0698;1.1844,.2281,-2.592;-1.6096,-2.3274,-3.3651;-2.256,-2.0244,-1.344;-.6974,-1.9949,-4.376;1.0312,-.7928,-4.8327;-2.3994,-3.0462,-3.5704;.3805,.9723,-.5404;.5198,1.8145,.6222;-.4047,2.388,.7632;.6819,1.2103,1.5225;1.694,2.7199,.3691;2.9122,2.5275,1.0283;1.5975,3.7495,-.5766;4.0077,3.3491,.7535;3.0073,1.7292,1.7608;2.6931,4.5642,-.8526;.6584,3.9058,-1.102;3.9168,4.3805,-.1892;4.946,3.184,1.2778;2.6007,5.3569,-1.5916;5.0899,5.2903,-.4688;5.1467,5.5544,-1.5305;5.0013,6.2295,.0932;6.0376,4.8242,-.1805;-.812,-2.5957,-5.7568;-1.4712,-1.9916,-6.3942;.1626,-2.6471,-6.2533;-1.2329,-3.6061,-5.7203;-5.387,1.5392,1.8797;-6.1766,2.1188,1.1303;-5.6004,1.3409,3.078;2.7742,-4.2401,2.3671;2.2032,-5.2524,2.7817;3.9847,-4.0379,2.4948; 0.0920324 0.0818755 0.0680340 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 867 867 867 870 873 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 1 1 -1566.41077306846 -1566.75429330166 -0.343520233191 -1567.30882955556 -0.554536253901 -1567.34646654788 -0.037636992324 -1567.36091689214 -0.014450344260 -1567.36244370718 -0.001526815043 -1567.36263615011 -0.000192442929 -1567.36264906033 -0.000012910222 -1567.36264948480 -0.000000424470 -1567.36264974371 -0.000000258905 -1567.36264978445 -0.000000040738 -1567.36264978765 -0.000000003206 -1567.36264978799 -0.000000000335 -1567.36264978813 -0.000000000143 -1567.36264978834 -0.000000000212 -1567.36264979 15 1.560618437218e+03 -1.065552011591e+04 4.024604423768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2996621 IEndB= 2996621 NGot= 5502926848 MDV= 5501094946 LenX= 5501094946 LenY= 5500193396 Requested convergence on RMS density matrix=1.00D-08 within 512 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. PT8957.300S 2024-05-22T16:50:19.000 -14.57149 -14.56962 -10.27493 -10.25232 -10.24947 -10.23205 -10.22082 -10.22062 -10.21363 -10.21259 -10.21197 -10.21159 -10.20642 -10.20486 -10.20481 -10.20168 -10.19704 -10.19200 -10.19174 -10.18885 -10.18553 -10.18320 -10.18212 -10.18189 -10.18073 -10.17965 -10.17922 -10.17920 -10.16985 -10.16952 -1.24985 -1.24769 -1.07604 -1.07370 -1.06026 -0.90849 -0.90309 -0.87599 -0.86841 -0.84373 -0.82316 -0.80259 -0.78771 -0.78428 -0.78155 -0.75622 -0.75483 -0.75374 -0.72329 -0.71855 -0.69822 -0.66851 -0.64960 -0.64460 -0.64242 -0.61857 -0.61749 -0.61113 -0.60164 -0.58394 -0.58347 -0.58055 -0.57793 -0.55545 -0.55363 -0.54187 -0.54001 -0.53195 -0.52684 -0.52363 -0.50251 -0.49109 -0.48773 -0.48250 -0.47625 -0.47067 -0.46849 -0.46561 -0.46110 -0.45650 -0.45479 -0.43964 -0.43721 -0.43414 -0.42842 -0.42747 -0.42462 -0.42382 -0.40961 -0.40358 -0.40033 -0.39441 -0.38935 -0.38627 -0.38173 -0.37774 -0.36424 -0.36319 -0.36000 -0.35146 -0.35026 -0.34660 -0.33912 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1.92741 1.93175 1.93403 1.93758 1.94268 1.95232 1.96207 1.96423 1.96980 1.97057 1.97317 1.98051 1.98587 1.99268 1.99656 2.00405 2.00533 2.00841 2.01558 2.01719 2.02648 2.02881 2.04244 2.04758 2.05210 2.05646 2.06235 2.06635 2.07921 2.08288 2.08600 2.09447 2.10533 2.11967 2.12559 2.13043 2.13303 2.14097 2.16027 2.18082 2.18482 2.19851 2.20804 2.22484 2.23741 2.24005 2.25349 2.25629 2.25976 2.27213 2.27768 2.28432 2.29868 2.30977 2.31910 2.32143 2.33543 2.34103 2.34758 2.35776 2.37370 2.38092 2.39417 2.41296 2.41387 2.42197 2.42645 2.43146 2.43428 2.43864 2.44052 2.44761 2.45721 2.46268 2.46887 2.47151 2.48138 2.48605 2.49982 2.51963 2.53523 2.54869 2.55621 2.56112 2.58004 2.58725 2.58870 2.60102 2.60827 2.61632 2.62294 2.63291 2.63858 2.64893 2.65426 2.67062 2.67558 2.68711 2.69517 2.70121 2.70275 2.71402 2.71489 2.73504 2.74021 2.74711 2.74983 2.75582 2.75899 2.76276 2.76582 2.76748 2.76803 2.76901 2.77236 2.77650 2.78603 2.78899 2.79221 2.79903 2.80174 2.80430 2.81055 2.81508 2.81675 2.82354 2.83008 2.83845 2.84032 2.84856 2.85500 2.85859 2.86327 2.86551 2.87550 2.87886 2.88262 2.88568 2.88826 2.88998 2.89370 2.89669 2.90856 2.91283 2.93261 2.93472 2.94061 2.94334 2.94831 2.95016 2.95505 2.95801 2.97244 2.97544 2.97962 2.99780 3.00103 3.01677 3.02797 3.03214 3.07770 3.08517 3.09460 3.10056 3.10135 3.10930 3.10975 3.15126 3.16665 3.18313 3.19096 3.19510 3.20476 3.21004 3.22536 3.22704 3.24513 3.24976 3.25676 3.26370 3.26747 3.30064 3.31252 3.32585 3.34322 3.34336 3.36237 3.36754 3.38718 3.40990 3.45028 3.45355 3.47046 3.49127 3.50095 3.50609 3.51104 3.52704 3.54627 3.55487 3.55711 3.58830 3.59207 3.60274 3.62676 3.64398 3.65918 3.67199 3.67813 3.68413 3.71716 3.73688 3.75900 3.75992 3.79412 3.79627 3.80021 3.80914 3.81058 3.82038 3.82167 3.83429 3.84090 3.89306 3.99361 3.99888 4.00075 4.01611 4.07393 4.14408 4.15608 4.16105 4.16559 4.17242 4.17698 4.18758 4.20126 4.25955 4.28145 4.30496 4.35590 4.41034 4.46424 4.52121 4.52293 4.71810 4.72597 4.82468 4.83634 4.84477 4.85620 4.97614 4.97820 4.99981 5.00105 5.09189 5.09565 5.15487 5.15645 5.24950 5.45375 5.71725 5.72410 5.73475 6.23350 6.23403 23.58826 23.61998 23.63582 23.65908 23.81220 23.91305 23.92563 23.92875 23.94358 23.94966 23.95051 23.95603 23.96261 23.97004 23.99658 23.99819 24.03054 24.05274 24.06894 24.07016 24.08761 24.09104 24.09258 24.10938 24.15995 24.16637 24.17605 24.18235 35.38328 35.38484 49.87989 49.88104 49.97978 49.98093 50.02424 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 59 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H O C H H C C C C H C H C H H C H H H C H H H N O O N O O 1.146013 0.760176 -0.318391 -0.530943 -0.479854 0.172373 -0.511301 0.184454 0.129885 0.174632 0.173626 1.015884 -0.172238 -0.273695 -0.708085 0.178992 -0.545361 0.161986 -0.156339 0.173655 0.173426 0.597671 0.063556 -0.101138 -1.019651 0.163141 -1.135130 0.142193 0.731129 0.138500 0.139638 0.146118 -0.396384 0.210706 0.164641 0.183449 -0.150594 0.027371 -0.753251 0.149864 -0.618078 0.140605 0.741142 0.138761 0.140735 -0.540788 0.152373 0.174885 0.149175 -0.400579 0.176322 0.152151 0.152174 -0.230979 -0.037559 -0.037852 -0.214257 -0.042214 -0.046742 0.00000 1.8911 2.8721 -5.3195 6.3342 -248.2982 -226.0923 -205.8779 46.3697 7.4177 12.5860 -21.5421 0.6639 20.8782 46.3697 7.4177 12.5860 299.5036 186.4311 -93.0823 -63.2960 9.0053 -157.1986 -0.0351 9.3921 -136.0235 87.4967 -12475.2653 -9653.2124 -5582.7433 1087.6717 663.0956 698.6748 378.3251 78.5104 232.7806 -3548.8545 -3125.5033 -2723.6134 2.3997 -299.8030 254.6040 GINC-KIMIK2215 EGARCIAP 2024-05-22T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1567.3626498 RMSD=7.642e-09 Dipole=0.7440173,1.1299709,-2.0928406 Quadrupole=-16.01601,0.4935604,15.5224496,34.474737,5.5148551,9.3573674 PG=C01 [X(C28H24N2O5)] 0 -0.372819 -0.23754 -0.386104 0 -1.731576 0.129012 0.235214 0 -2.660653 0.812576 -0.566829 0 -2.016779 -0.049469 1.594829 0 -3.858875 1.276752 -0.04022 0 -2.439484 0.981649 -1.614701 0 -3.214212 0.40616 2.141911 0 -1.303778 -0.542238 2.245064 0 -4.122628 1.059066 1.313159 0 -4.579474 1.798927 -0.656655 0 -3.439468 0.26497 3.191289 0 0.440037 -1.279771 0.409485 0 1.823175 -1.110442 0.562922 0 -0.155328 -2.457387 0.890213 0 2.5951 -2.073093 1.205221 0 2.298251 -0.219507 0.17099 0 0.599902 -3.431109 1.53227 0 -1.220009 -2.620055 0.765159 0 1.97112 -3.222903 1.686703 0 3.662398 -1.941547 1.331107 0 0.142491 -4.337142 1.90874 0 -0.522047 -0.81849 -1.804042 0 0.398243 -0.486927 -2.804138 0 -1.525505 -1.750241 -2.099499 0 0.306231 -1.06705 -4.069779 0 1.184383 0.22814 -2.591997 0 -1.609641 -2.327423 -3.365141 0 -2.25597 -2.024362 -1.343988 0 -0.697419 -1.994906 -4.376012 0 1.031237 -0.792768 -4.832721 0 -2.39938 -3.046188 -3.57044 0 0.380513 0.972306 -0.540377 0 0.519832 1.8145 0.622174 0 -0.404678 2.387954 0.763154 0 0.681915 1.210349 1.52254 0 1.694043 2.719901 0.36908 0 2.912156 2.527515 1.028278 0 1.597527 3.749456 -0.576609 0 4.007702 3.349057 0.753519 0 3.007309 1.729234 1.760822 0 2.693064 4.564155 -0.852647 0 0.658435 3.905823 -1.102034 0 3.916801 4.380543 -0.189221 0 4.946026 3.184043 1.277824 0 2.600743 5.356945 -1.591587 0 5.089943 5.290337 -0.468824 0 5.146672 5.554422 -1.530532 0 5.001287 6.229452 0.093153 0 6.037593 4.8242 -0.180468 0 -0.811986 -2.595675 -5.756826 0 -1.471239 -1.991561 -6.394201 0 0.162622 -2.647099 -6.253327 0 -1.232871 -3.606086 -5.720287 0 -5.387047 1.53922 1.879661 0 -6.176628 2.118757 1.130292 0 -5.600381 1.340853 3.077976 0 2.774188 -4.240056 2.367078 0 2.203233 -5.252385 2.781731 0 3.984689 -4.0379 2.494771