Gaussian 09 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 74 74 (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=generic,read) nosymm scf=maxcyc=512 490.36009999999976 0 1 AuxInfo=1/0/N:71,29,14,16,13,17,3,7,34,38,4,6,35,37,44,45,58,59,46,49,60,63,24,15,12,2,33,5,36,22,26,1,25,43,57,27,28,54,68/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(26,27)(28,29)(34,35)(38,39)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.3,25.3,26.3,27.3,28.3,29.3,31.3,33.1,36.1/rA:74nCC3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHHNCCCHHCHHHHOHHNCCCHHCHHHHOHHCHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s14;s15;s12s16;s17;s16;s14;s13;s1;s22;s22;s24;s22;s26;s26;s28;s29;s29;s29;s1;s33;s34;s35;s36;s33s37;s38;s37;s35;s34;s5;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46s49;s49;s49;s36;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60s63;s63;s63;s15;s71;s71;s71;/rC:-1.0607,.0298,-.3977;-.2468,1.3388,-.2834;-.1348,2.0307,.9265;.6497,3.179,1.0512;1.3783,3.6812,-.0401;1.2905,2.9683,-1.2532;.5029,1.8307,-1.3656;.5068,1.3058,-2.3154;1.873,3.289,-2.111;.6698,3.6853,2.0092;-.6753,1.6809,1.7991;-2.1538,-.016,.6954;-2.2619,-1.0614,1.6155;-3.2882,-1.0809,2.5641;-4.2409,-.0607,2.6289;-4.1259,.9953,1.7118;-3.1009,1.0212,.7719;-3.0342,1.8601,.0863;-4.8464,1.81,1.7383;-3.3467,-1.9125,3.2625;-1.5488,-1.8766,1.5931;-1.8398,.0723,-1.8155;-2.0147,1.1263,-2.043;-1.0792,-.4781,-2.9397;-.4976,-.8867,-3.8576;-3.2274,-.5967,-1.7908;-3.4447,-1.7794,-1.6469;-4.1792,.3311,-1.955;-5.5375,-.141,-1.8173;-5.7403,-.9353,-2.5389;-6.1655,.7281,-2.0088;-5.6916,-.5146,-.8017;-.1087,-1.1812,-.3054;1.1552,-1.0672,.294;2.0013,-2.1616,.4308;1.623,-3.4412,-.0186;.3531,-3.5609,-.6106;-.4852,-2.4558,-.7492;-1.4637,-2.6074,-1.1894;-.0066,-4.5225,-.958;2.9843,-2.0101,.8657;1.5023,-.1042,.6501;2.2071,4.8183,.0484;2.016,5.8584,-.9748;2.413,5.4116,1.3691;3.1872,6.8353,-.9527;1.0788,6.4117,-.7887;1.946,5.4046,-1.9652;3.5705,6.4078,1.3117;1.5054,5.9281,1.7302;2.6643,4.6231,2.0854;3.008,7.6585,-1.6507;4.1106,6.3114,-1.2496;3.3466,7.4188,.3361;3.6772,6.9172,2.2738;4.5058,5.8679,1.0905;2.5168,-4.5258,.0983;3.1172,-4.755,1.421;2.147,-5.7888,-.5385;4.2982,-5.713,1.3002;2.3708,-5.1844,2.1124;3.4637,-3.8114,1.8469;3.3614,-6.7148,-.5907;1.3266,-6.294,.0024;1.8112,-5.5932,-1.5615;4.694,-5.955,2.2911;5.0961,-5.2406,.7037;3.9044,-6.9445,.7049;3.0739,-7.6923,-.9888;4.1277,-6.2747,-1.2496;-5.3428,-.0718,3.6614;-5.4577,-1.0612,4.1154;-5.1339,.6411,4.4697;-6.3048,.2148,3.2213; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-60156.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generi 1/38=1,40=2/1 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=2203,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 12 12 12 12 12 12 12 1 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 12 14 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 1 14 12 12 12 1 1 12 1 1 1 1 16 1 1 14 12 12 12 1 1 12 1 1 1 1 16 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 2 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 2 0 0 0 1 1 0 1 1 1 1 0 1 1 2 0 0 0 1 1 0 1 1 1 1 0 1 1 0 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 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 74 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= 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= 1068 RedAO= T EigKep= 1.38D-06 NBF= 1068 NBsUse= 1056 1.00D-06 EigRej= 9.57D-07 NBFU= 1056 Grimme-D3 -0.0924009986 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 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 0 0 0 0 0 0 490.36009999999976 AuxInfo=1/0/N:71,29,14,16,13,17,3,7,34,38,4,6,35,37,44,45,58,59,46,49,60,63,24,15,12,2,33,5,36,22,26,1,25,43,57,27,28,54,68/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(26,27)(28,29)(34,35)(38,39)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.3,25.3,26.3,27.3,28.3,29.3,31.3,33.1,36.1/rA:74nCC3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHHNCCCHHCHHHHOHHNCCCHHCHHHHOHHCHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s14;s15;s12s16;s17;s16;s14;s13;s1;s22;s22;s24;s22;s26;s26;s28;s29;s29;s29;s1;s33;s34;s35;s36;s33s37;s38;s37;s35;s34;s5;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46s49;s49;s49;s36;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60s63;s63;s63;s15;s71;s71;s71;/rC:-1.0607,.0298,-.3977;-.2468,1.3388,-.2834;-.1348,2.0307,.9266;.6497,3.179,1.0512;1.3784,3.6812,-.0401;1.2905,2.9683,-1.2532;.5029,1.8307,-1.3656;.5068,1.3058,-2.3154;1.873,3.289,-2.111;.6698,3.6853,2.0092;-.6753,1.6809,1.7991;-2.1538,-.016,.6954;-2.2619,-1.0614,1.6155;-3.2882,-1.0809,2.5641;-4.2409,-.0607,2.6289;-4.126,.9954,1.7118;-3.1009,1.0212,.7719;-3.0342,1.8601,.0863;-4.8464,1.81,1.7382;-3.3467,-1.9125,3.2625;-1.5488,-1.8766,1.5931;-1.8398,.0723,-1.8155;-2.0147,1.1263,-2.043;-1.0791,-.4781,-2.9397;-.4976,-.8866,-3.8576;-3.2274,-.5967,-1.7908;-3.4447,-1.7794,-1.6469;-4.1792,.331,-1.955;-5.5375,-.141,-1.8173;-5.7403,-.9353,-2.5389;-6.1655,.7281,-2.0089;-5.6916,-.5146,-.8017;-.1088,-1.1812,-.3054;1.1552,-1.0672,.294;2.0013,-2.1616,.4308;1.623,-3.4412,-.0186;.3531,-3.5609,-.6106;-.4852,-2.4558,-.7492;-1.4637,-2.6074,-1.1894;-.0066,-4.5225,-.958;2.9843,-2.0101,.8657;1.5023,-.1042,.6501;2.2071,4.8183,.0484;2.016,5.8584,-.9748;2.413,5.4116,1.3691;3.1872,6.8353,-.9527;1.0788,6.4117,-.7887;1.946,5.4046,-1.9652;3.5705,6.4077,1.3117;1.5054,5.9281,1.7302;2.6643,4.6231,2.0854;3.008,7.6585,-1.6507;4.1106,6.3114,-1.2496;3.3466,7.4188,.3361;3.6772,6.9172,2.2738;4.5058,5.8679,1.0905;2.5168,-4.5258,.0983;3.1172,-4.755,1.421;2.147,-5.7888,-.5385;4.2982,-5.713,1.3002;2.3708,-5.1844,2.1124;3.4637,-3.8115,1.8469;3.3614,-6.7148,-.5907;1.3266,-6.294,.0024;1.8112,-5.5932,-1.5615;4.694,-5.955,2.2911;5.0961,-5.2406,.7037;3.9044,-6.9445,.7049;3.0739,-7.6923,-.9888;4.1277,-6.2747,-1.2496;-5.3428,-.0718,3.6614;-5.4577,-1.0612,4.1154;-5.1339,.6411,4.4697;-6.3048,.2148,3.2213; 0.0911636 0.0579798 0.0432541 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= 1016 1028 1032 1033 1039 MxSgAt= 74 MxSgA2= 74. 1 Closed 1 1 1 -1705.26568220789 -1705.59779563960 -0.332113431708 -1705.97253943468 -0.374743795086 -1705.07101323731 0.901526197375 -1706.03345097828 -0.962437740970 -1706.12527704194 -0.091826063659 -1706.12613477810 -0.000857736168 -1706.12622559242 -0.000090814315 -1706.12624015700 -0.000014564583 -1706.12624114241 -0.000000985408 -1706.12624122586 -0.000000083450 -1706.12624124371 -0.000000017850 -1706.12624124515 -0.000000001442 -1706.12624124533 -0.000000000177 -1706.12624124538 -0.000000000053 -1706.12624124497 0.000000000415 -1706.12624124520 -0.000000000236 -1706.12624124486 0.000000000341 -1706.12624124498 -0.000000000116 -1706.12624124538 -0.000000000400 -1706.12624124527 0.000000000105 -1706.12624124506 0.000000000210 -1706.12624124519 -0.000000000127 -1706.12624124492 0.000000000272 -1706.12624124 24 1.698488121930e+03 -1.258657698752e+04 4.874783499260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3975935 IEndB= 3975935 NGot= 5502926848 MDV= 5500440638 LenX= 5500440638 LenY= 5499214082 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. PT20898.400S 2024-07-11T16:03:56.000 -14.33049 -14.32798 -10.33235 -10.24740 -10.23656 -10.23417 -10.23024 -10.22388 -10.22350 -10.22144 -10.22107 -10.22089 -10.21594 -10.20802 -10.20699 -10.20542 -10.20337 -10.19287 -10.19103 -10.18900 -10.18358 -10.18244 -10.18243 -10.18069 -10.17943 -10.17912 -10.17891 -10.17798 -10.17757 -10.17568 -10.17249 -10.17248 -10.17183 -10.17163 -1.13417 -1.05129 -1.04886 -1.04659 -0.95209 -0.94822 -0.92684 -0.88829 -0.86184 -0.85252 -0.83417 -0.79222 -0.78497 -0.78217 -0.77278 -0.76169 -0.75500 -0.75179 -0.74847 -0.73833 -0.71770 -0.69336 -0.69130 -0.66969 -0.66659 -0.65365 -0.62256 -0.61498 -0.61153 -0.60406 -0.60123 -0.59629 -0.57973 -0.57279 -0.56659 -0.55286 -0.54443 -0.54216 -0.52880 -0.51265 -0.50761 -0.49911 -0.49213 -0.48819 -0.48410 -0.48325 -0.48190 -0.47804 -0.47511 -0.47110 -0.46535 -0.46165 -0.45854 -0.45610 -0.45420 -0.44864 -0.44251 -0.44020 -0.43676 -0.43119 -0.42764 -0.42709 -0.42531 -0.42429 -0.42024 -0.41745 -0.40913 -0.40181 -0.39880 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0.41709 0.41928 0.42682 0.43012 0.43115 0.43754 0.44411 0.44889 0.45589 0.46020 0.46319 0.46883 0.47881 0.48383 0.48542 0.49111 0.49491 0.49539 0.49985 0.50285 0.50447 0.50880 0.51052 0.51327 0.51764 0.52438 0.52943 0.53508 0.53556 0.54128 0.54206 0.54424 0.55487 0.55631 0.55912 0.56295 0.56406 0.57013 0.57226 0.58054 0.58504 0.58549 0.58728 0.59359 0.59605 0.59759 0.60287 0.60611 0.60977 0.61218 0.61622 0.61988 0.62068 0.62439 0.62560 0.63280 0.63386 0.63576 0.64199 0.64444 0.64695 0.65176 0.65691 0.66190 0.66350 0.66612 0.66853 0.67265 0.67469 0.67835 0.67963 0.68082 0.68318 0.68679 0.68915 0.68949 0.69142 0.69415 0.69652 0.69969 0.70109 0.70293 0.70472 0.70679 0.71047 0.71166 0.71431 0.71859 0.71952 0.72170 0.72313 0.72452 0.72668 0.73231 0.73418 0.73654 0.73983 0.74130 0.74301 0.74840 0.75116 0.75361 0.75457 0.75727 0.76191 0.76261 0.76544 0.77230 0.77712 0.77898 0.78040 0.78215 0.78795 0.79013 0.79472 0.79819 0.80024 0.80663 0.80991 0.81236 0.81297 0.82084 0.82415 0.82868 0.83551 0.83617 0.84076 0.84525 0.84847 0.85047 0.85796 0.86092 0.86608 0.87193 0.88011 0.88125 0.88374 0.89099 0.89535 0.90312 0.91216 0.91477 0.91563 0.91978 0.92275 0.92558 0.93011 0.93155 0.93340 0.93828 0.94255 0.94723 0.95661 0.96160 0.96419 0.96806 0.97396 0.97775 0.97985 0.98759 0.99136 0.99986 1.00380 1.00960 1.01296 1.01621 1.02218 1.02609 1.03039 1.03381 1.03887 1.04097 1.04454 1.04898 1.05375 1.06033 1.06256 1.07069 1.07614 1.08066 1.08464 1.08892 1.09314 1.09498 1.09984 1.10577 1.10886 1.11730 1.11865 1.12875 1.13275 1.14096 1.14256 1.14954 1.15353 1.15877 1.16550 1.17383 1.18579 1.19224 1.19508 1.19865 1.20611 1.20917 1.21383 1.22211 1.23010 1.23354 1.24290 1.24565 1.24990 1.25590 1.26694 1.27266 1.28187 1.28416 1.29385 1.29875 1.30769 1.31432 1.32275 1.32735 1.33270 1.34007 1.34571 1.35153 1.35628 1.36646 1.37366 1.37412 1.38722 1.38928 1.39391 1.39837 1.40408 1.40921 1.42188 1.42524 1.43787 1.45123 1.45392 1.46036 1.46695 1.46997 1.47336 1.47717 1.48647 1.48891 1.49876 1.50557 1.51139 1.51183 1.51999 1.52364 1.52927 1.53718 1.53918 1.54470 1.54627 1.54643 1.55541 1.55914 1.56081 1.56350 1.56627 1.57150 1.57520 1.57684 1.57814 1.58153 1.58548 1.58838 1.59238 1.59360 1.59833 1.60068 1.60174 1.60419 1.60542 1.60978 1.61114 1.61526 1.61840 1.61943 1.62167 1.62696 1.63152 1.63373 1.63578 1.63784 1.64178 1.64569 1.64871 1.65344 1.65831 1.66531 1.66962 1.67111 1.67288 1.67717 1.68276 1.69195 1.69831 1.70905 1.71312 1.71417 1.71547 1.71970 1.72486 1.72990 1.73465 1.73492 1.73984 1.74291 1.74372 1.74716 1.75467 1.75837 1.76337 1.76764 1.77081 1.77798 1.77921 1.79121 1.79605 1.79850 1.80269 1.80726 1.81154 1.81373 1.82133 1.82613 1.83280 1.83320 1.83827 1.84689 1.85705 1.86234 1.86463 1.86880 1.87294 1.88018 1.88522 1.88838 1.89687 1.90000 1.90606 1.90867 1.91526 1.91819 1.92130 1.92978 1.93935 1.94355 1.94770 1.95417 1.95650 1.95998 1.96611 1.97957 1.98287 1.98907 1.99382 1.99750 1.99932 2.00482 2.00647 2.01281 2.02118 2.02562 2.02878 2.03449 2.03961 2.04022 2.05085 2.05426 2.06205 2.06398 2.06707 2.07814 2.08002 2.08362 2.08562 2.09389 2.09577 2.10206 2.10454 2.11497 2.11602 2.11692 2.12060 2.12835 2.13476 2.14302 2.15355 2.16330 2.16658 2.17198 2.17563 2.18232 2.19075 2.20267 2.20664 2.20734 2.21952 2.22373 2.22834 2.23747 2.24618 2.25321 2.26034 2.26607 2.26836 2.27183 2.28189 2.28483 2.29423 2.30312 2.31314 2.32097 2.32653 2.34092 2.34766 2.34975 2.36350 2.37445 2.39591 2.40587 2.41070 2.42319 2.42362 2.43048 2.43520 2.43979 2.44313 2.45226 2.45626 2.46288 2.47194 2.47906 2.48329 2.48641 2.49500 2.50286 2.50438 2.50783 2.51254 2.51615 2.51846 2.52186 2.53468 2.54012 2.54936 2.55436 2.55825 2.55931 2.56737 2.58825 2.59048 2.60172 2.60443 2.60509 2.60882 2.62501 2.63233 2.64106 2.64660 2.65285 2.65756 2.66275 2.67585 2.68217 2.69188 2.69452 2.70182 2.70293 2.71302 2.72320 2.72695 2.72786 2.73444 2.73866 2.74825 2.74916 2.75457 2.75532 2.75887 2.76957 2.77985 2.78347 2.79178 2.79751 2.80169 2.81030 2.81139 2.81801 2.82084 2.82710 2.83459 2.83734 2.83817 2.84601 2.84984 2.85473 2.85945 2.86651 2.87362 2.87926 2.88645 2.88831 2.88989 2.89146 2.90013 2.90982 2.91528 2.92185 2.92609 2.92665 2.93372 2.93497 2.93776 2.94492 2.94524 2.94587 2.95108 2.95683 2.95759 2.96352 2.96559 2.97307 2.98359 2.98485 2.99170 3.00006 3.01254 3.01986 3.02219 3.02706 3.02874 3.03341 3.04290 3.04907 3.06389 3.07873 3.08990 3.10005 3.10549 3.10713 3.11654 3.12475 3.13414 3.14092 3.16170 3.16876 3.17147 3.17362 3.18802 3.19890 3.20383 3.20549 3.21821 3.23347 3.23777 3.24386 3.24968 3.25956 3.27220 3.28951 3.29310 3.31549 3.32326 3.32817 3.34518 3.34813 3.35904 3.38172 3.42240 3.42288 3.43268 3.43867 3.46657 3.49218 3.52937 3.54553 3.55134 3.55981 3.57854 3.58086 3.59302 3.59455 3.60506 3.61265 3.61532 3.64073 3.65741 3.68343 3.71358 3.72198 3.74065 3.75606 3.76328 3.76663 3.78112 3.79272 3.79934 3.80194 3.82457 3.82587 3.82798 3.82967 3.83199 3.83587 3.87572 3.92836 3.96057 3.97213 4.01381 4.01510 4.02095 4.03064 4.03855 4.05201 4.05307 4.06263 4.06527 4.06735 4.12661 4.14118 4.14442 4.14728 4.16001 4.16537 4.17764 4.18185 4.19546 4.21158 4.21549 4.24223 4.27952 4.31483 4.31708 4.33089 4.43601 4.46972 4.68027 4.85067 4.85730 4.86060 4.88116 4.89045 5.05070 5.06000 5.10788 5.10989 5.11405 5.15920 5.29586 5.38849 5.39087 5.41014 5.62233 5.65416 5.65594 5.89524 23.64486 23.70234 23.71947 23.80404 23.81810 23.82123 23.85099 23.86732 23.87051 23.87590 23.89563 23.89799 23.91755 23.92575 23.92833 23.93587 23.96234 23.97426 23.98143 23.98796 24.00013 24.01633 24.05842 24.06277 24.08951 24.10670 24.11251 24.12089 24.18111 24.18367 24.20339 24.37064 35.59854 35.60285 35.89047 49.90982 49.92056 49.92329 50.03070 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 C C C C C C C H H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H H H N C C C H H C H H H H O H H N C C C H H C H H H H O H H C H H H 1.994493 0.240263 -0.455195 0.042852 -0.348083 -0.430937 -0.725331 0.136262 0.127385 0.135004 0.157898 0.474001 -0.631196 -0.505740 0.458998 -0.495414 -0.222248 0.142169 0.129878 0.125847 0.178467 0.520857 0.219429 -0.712303 -0.235976 -0.785409 -0.201200 0.064252 -0.220731 0.172657 0.167380 0.182017 0.257687 -0.484797 -0.279585 -0.272925 0.157671 -0.338300 0.169203 0.133364 0.120799 0.163692 0.182577 -0.179950 0.036111 -0.244383 0.147504 0.164853 -0.527585 0.158618 0.160569 0.168355 0.143082 -0.207263 0.170871 0.147440 0.182997 -0.146807 0.022373 -0.268775 0.146716 0.161764 -0.509815 0.157332 0.163294 0.166960 0.142061 -0.207258 0.170690 0.147558 -0.448050 0.147829 0.171381 0.151792 0.00000 -2.9273 3.4933 4.1234 6.1461 -203.6944 -248.3359 -236.0859 -3.1130 -0.0193 -6.1654 25.6777 -18.9638 -6.7139 -3.1130 -0.0193 -6.1654 -160.5832 -41.9237 102.2202 -92.1771 41.4170 7.7539 1.4477 52.4183 -76.3458 12.9985 -10324.1317 -22418.0649 -4102.9099 -71.0767 213.6458 74.3993 204.3337 37.5529 -145.6984 -5758.3370 -2231.7128 -3587.8166 -23.3151 -244.9760 76.7939 GINC-KIMIK2209 EGARCIAP 2024-07-11T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1706.1262412 RMSD=2.129e-09 Dipole=-1.1517042,1.3743545,1.6222779 Quadrupole=19.0907289,-14.0991341,-4.9915947,-2.3144276,-0.0143461,-4.5838236 PG=C01 [X(C32H35N3O4)] 0 -1.060671 0.029765 -0.397661 0 -0.246829 1.338774 -0.283385 0 -0.13478 2.0307 0.926553 0 0.64969 3.179028 1.051156 0 1.378351 3.681198 -0.040139 0 1.290519 2.968295 -1.253193 0 0.502886 1.830699 -1.365636 0 0.50679 1.305819 -2.315406 0 1.873035 3.288986 -2.110991 0 0.669762 3.685343 2.009166 0 -0.675252 1.680936 1.799081 0 -2.153752 -0.015989 0.69542 0 -2.261889 -1.061444 1.615452 0 -3.288237 -1.080867 2.564132 0 -4.24085 -0.060659 2.628909 0 -4.125953 0.995351 1.711775 0 -3.100924 1.021181 0.77189 0 -3.03417 1.860099 0.086308 0 -4.846406 1.80996 1.738249 0 -3.346736 -1.912531 3.262458 0 -1.548793 -1.87663 1.593075 0 -1.839766 0.072287 -1.815464 0 -2.014699 1.126279 -2.042973 0 -1.079149 -0.478087 -2.939706 0 -0.49761 -0.886645 -3.857617 0 -3.227415 -0.596739 -1.790817 0 -3.444686 -1.77939 -1.646935 0 -4.179199 0.331046 -1.955017 0 -5.537467 -0.141029 -1.817329 0 -5.74031 -0.935306 -2.53895 0 -6.165531 0.728094 -2.008852 0 -5.691606 -0.514634 -0.801705 0 -0.108754 -1.181171 -0.305435 0 1.155199 -1.067203 0.294038 0 2.001343 -2.161627 0.430813 0 1.623011 -3.441197 -0.018604 0 0.353072 -3.560938 -0.610559 0 -0.485189 -2.455798 -0.749181 0 -1.463729 -2.607393 -1.189383 0 -0.006592 -4.522489 -0.957988 0 2.984323 -2.010113 0.865674 0 1.502311 -0.104212 0.650075 0 2.207121 4.818326 0.048372 0 2.016038 5.858399 -0.974845 0 2.412957 5.411584 1.369144 0 3.187195 6.835327 -0.95273 0 1.07876 6.411704 -0.788717 0 1.946008 5.4046 -1.965216 0 3.570475 6.407748 1.311666 0 1.50539 5.928106 1.730157 0 2.664298 4.623057 2.085365 0 3.00804 7.658452 -1.65066 0 4.110627 6.311386 -1.249577 0 3.346599 7.418841 0.336122 0 3.677248 6.917224 2.273812 0 4.505804 5.867916 1.090468 0 2.516842 -4.525772 0.098261 0 3.117199 -4.754959 1.421021 0 2.147007 -5.788794 -0.538545 0 4.298225 -5.713002 1.300208 0 2.370753 -5.184425 2.112424 0 3.463664 -3.811454 1.846852 0 3.361367 -6.714771 -0.590678 0 1.326627 -6.294008 0.002433 0 1.811167 -5.593198 -1.561474 0 4.694014 -5.955023 2.291074 0 5.096083 -5.24063 0.703679 0 3.904426 -6.944486 0.704855 0 3.073854 -7.692306 -0.988768 0 4.127718 -6.274712 -1.249628 0 -5.342825 -0.071846 3.661364 0 -5.457745 -1.061199 4.115391 0 -5.133925 0.641147 4.469696 0 -6.304833 0.214821 3.221258