Gaussian 09 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 87 (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=512 536.4068999999997 0 1 AuxInfo=1/0/N:74,78,67,69,25,27,65,66,23,24,3,4,13,14,5,7,15,17,47,48,33,34,49,52,35,38,61,71,29,64,22,2,12,9,19,1,46,32,57,43,60;82,86/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(32,33)(34,35)(37,38)(39,40);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3;/rA:87nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCCHHCHHHHOHHNCCCHHCHHHHOHHOCHHC3C3C3C3HC3HC3HHCHHHCHHHCHHHOH/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;s19;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35s38;s38;s38;s9;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49s52;s52;s52;s1;s60;s61;s61;s61;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;s74;s74;s74;s29;s78;s78;s78;;s82;s82;s82;s82;s86;/rC:-.0763,.174,-.7612;-1.3083,-.6167,-.3101;-2.5535,-.3302,-.8996;-1.2999,-1.5019,.7695;-3.722,-.9234,-.4473;-2.6124,.3992,-1.7009;-2.4684,-2.1193,1.2215;-.3679,-1.7317,1.2743;-3.7094,-1.8462,.6213;-4.6645,-.6427,-.9066;-2.3944,-2.8227,2.0426;1.2672,-.3803,-.2556;2.2566,.4718,.2524;1.5953,-1.7315,-.405;3.5034,-.0127,.6319;2.0563,1.5343,.3306;2.8385,-2.2303,-.0175;.8648,-2.4183,-.8225;3.8228,-1.3793,.5179;4.2518,.6859,.9935;3.0267,-3.2921,-.1274;.0424,.2721,-2.2914;.6556,1.3867,-2.8782;-.3554,-.7792,-3.1239;.8385,1.4547,-4.2581;.9899,2.2043,-2.2493;-.1639,-.7086,-4.5043;-.8263,-1.6586,-2.6959;.4291,.4109,-5.0991;1.3131,2.3339,-4.6888;-.4866,-1.5389,-5.1288;5.1064,-1.833,.8951;5.5535,-1.4828,2.2523;5.4667,-3.2108,.5647;7.0513,-1.7356,2.3891;5.0138,-2.0866,3.0033;5.3461,-.4306,2.4569;6.9695,-3.4087,.7589;4.9208,-3.9385,1.1923;5.2174,-3.4089,-.4825;7.3748,-1.559,3.4192;7.6026,-1.054,1.7207;7.3746,-3.0885,2.0853;7.2377,-4.4563,.5932;7.5164,-2.7832,.0346;-4.9175,-2.4106,1.0761;-5.7984,-3.0145,.0644;-4.881,-3.2189,2.2938;-7.1867,-3.248,.6519;-5.383,-3.9781,-.2794;-5.8826,-2.3578,-.8033;-6.3028,-3.4499,2.804;-4.3924,-4.1945,2.1204;-4.3159,-2.6867,3.0652;-7.8193,-3.7759,-.0678;-7.6531,-2.2785,.8924;-7.1232,-4.0639,1.817;-6.2891,-4.1238,3.6656;-6.7401,-2.4866,3.1141;-.2301,1.5536,-.3163;-.5737,1.7521,1.0732;-1.6444,1.5586,1.2054;-.0216,1.043,1.6987;-.2185,3.1712,1.4268;.9262,3.4609,2.1763;-1.0145,4.2344,.9782;1.2693,4.7815,2.4724;1.5557,2.6478,2.5308;-.6653,5.551,1.2714;-1.8972,4.0225,.3807;.4799,5.8483,2.0261;2.1636,4.9851,3.0573;-1.2922,6.3638,.911;.831,7.2773,2.3684;.5871,7.9573,1.5447;.2706,7.6209,3.2481;1.8964,7.3861,2.5965;.6015,.5061,-6.5967;-.2178,1.0773,-7.0532;1.5355,1.0146,-6.8608;.6092,-.4843,-7.0641;-1.8173,3.8753,-2.5647;-2.6788,4.3883,-3.0043;-1.2191,4.6182,-2.014;-1.2008,3.4689,-3.3793;-2.3173,2.8554,-1.7117;-1.5458,2.4078,-1.3065; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-47504.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 75 76 77 78 79 80 81 82 83 84 85 86 87 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 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 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 16 1 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 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 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 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 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 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 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 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 87 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= 1210 RedAO= T EigKep= 1.15D-06 NBF= 1210 NBsUse= 1197 1.00D-06 EigRej= 9.02D-07 NBFU= 1197 Grimme-D3 -0.1063521153 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 0 0 0 0 0 0 0 0 0 0 0 0 0 536.4068999999997 AuxInfo=1/0/N:74,78,67,69,25,27,65,66,23,24,3,4,13,14,5,7,15,17,47,48,33,34,49,52,35,38,61,71,29,64,22,2,12,9,19,1,46,32,57,43,60;82,86/E:(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(32,33)(34,35)(37,38)(39,40);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3;/rA:87nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCCHHCHHHHOHHNCCCHHCHHHHOHHOCHHC3C3C3C3HC3HC3HHCHHHCHHHCHHHOH/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;s19;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35s38;s38;s38;s9;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49s52;s52;s52;s1;s60;s61;s61;s61;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;s74;s74;s74;s29;s78;s78;s78;;s82;s82;s82;s82;s86;/rC:-.0763,.174,-.7612;-1.3083,-.6167,-.3101;-2.5535,-.3302,-.8996;-1.2999,-1.5019,.7695;-3.722,-.9234,-.4473;-2.6124,.3992,-1.7009;-2.4684,-2.1193,1.2215;-.3679,-1.7317,1.2743;-3.7094,-1.8462,.6213;-4.6645,-.6427,-.9066;-2.3944,-2.8227,2.0426;1.2672,-.3803,-.2556;2.2566,.4718,.2524;1.5953,-1.7315,-.405;3.5034,-.0127,.6319;2.0563,1.5343,.3306;2.8385,-2.2303,-.0175;.8648,-2.4183,-.8225;3.8229,-1.3793,.5179;4.2518,.686,.9935;3.0267,-3.2921,-.1274;.0424,.2721,-2.2914;.6556,1.3867,-2.8782;-.3554,-.7792,-3.1239;.8385,1.4547,-4.2581;.9899,2.2043,-2.2493;-.1639,-.7086,-4.5043;-.8263,-1.6586,-2.6959;.4291,.4109,-5.0991;1.3131,2.3339,-4.6888;-.4866,-1.5389,-5.1287;5.1064,-1.833,.8951;5.5535,-1.4828,2.2523;5.4667,-3.2108,.5647;7.0513,-1.7356,2.3891;5.0138,-2.0866,3.0033;5.3461,-.4306,2.4569;6.9695,-3.4087,.7589;4.9208,-3.9385,1.1923;5.2174,-3.4089,-.4826;7.3748,-1.559,3.4192;7.6026,-1.054,1.7207;7.3746,-3.0885,2.0853;7.2377,-4.4563,.5932;7.5164,-2.7832,.0346;-4.9175,-2.4106,1.0761;-5.7984,-3.0145,.0644;-4.881,-3.2189,2.2938;-7.1867,-3.248,.6519;-5.383,-3.9781,-.2794;-5.8826,-2.3578,-.8033;-6.3028,-3.4499,2.804;-4.3924,-4.1945,2.1205;-4.3159,-2.6867,3.0652;-7.8193,-3.7759,-.0678;-7.653,-2.2785,.8924;-7.1232,-4.0639,1.817;-6.2891,-4.1238,3.6656;-6.7401,-2.4866,3.1141;-.2301,1.5536,-.3163;-.5737,1.7521,1.0731;-1.6444,1.5586,1.2054;-.0216,1.043,1.6987;-.2185,3.1712,1.4268;.9262,3.461,2.1763;-1.0145,4.2344,.9782;1.2693,4.7815,2.4724;1.5557,2.6478,2.5308;-.6653,5.551,1.2714;-1.8972,4.0225,.3807;.4799,5.8483,2.0261;2.1636,4.9851,3.0573;-1.2923,6.3638,.911;.831,7.2773,2.3684;.5871,7.9573,1.5447;.2706,7.6209,3.248;1.8964,7.3861,2.5965;.6015,.5061,-6.5967;-.2178,1.0773,-7.0532;1.5355,1.0146,-6.8608;.6092,-.4842,-7.0641;-1.8173,3.8753,-2.5647;-2.6788,4.3883,-3.0043;-1.2191,4.6182,-2.014;-1.2008,3.4689,-3.3793;-2.3173,2.8554,-1.7117;-1.5458,2.4078,-1.3065; 0.0662055 0.0460454 0.0391011 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= 1094 1094 1098 1113 1117 MxSgAt= 87 MxSgA2= 87. 1 Closed 1 1 1 -1846.38954420696 -1846.84315870952 -0.453614502561 -1847.35175299569 -0.508594286172 -1847.37804313820 -0.026290142501 -1847.38758326619 -0.009540127998 -1847.38799418976 -0.000410923564 -1847.38811174805 -0.000117558297 -1847.38811899949 -0.000007251430 -1847.38811978091 -0.000000781421 -1847.38811988193 -0.000000101024 -1847.38811988728 -0.000000005351 -1847.38811988742 -0.000000000138 -1847.38811988776 -0.000000000342 -1847.38811988785 -0.000000000091 -1847.38811988738 0.000000000469 -1847.38811988781 -0.000000000431 -1847.38811988738 0.000000000430 -1847.38811988779 -0.000000000403 -1847.38811988782 -0.000000000036 -1847.38811988772 0.000000000104 -1847.38811989 20 1.838985652979e+03 -1.440221928141e+04 5.664474311849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 5014021 IEndB= 5014021 NGot= 5502926848 MDV= 5499747258 LenX= 5499747258 LenY= 5498175996 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. 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0.12886 0.12986 0.13134 0.13493 0.13588 0.13688 0.13788 0.14011 0.14248 0.14326 0.14566 0.14643 0.14766 0.15071 0.15180 0.15267 0.15497 0.15582 0.15748 0.15951 0.16334 0.16434 0.16550 0.16700 0.16737 0.17149 0.17319 0.17487 0.17618 0.17691 0.17852 0.18126 0.18250 0.18569 0.18633 0.18711 0.18919 0.19102 0.19170 0.19380 0.19469 0.19581 0.19698 0.19912 0.20054 0.20081 0.20287 0.20413 0.20500 0.20610 0.20794 0.20968 0.21070 0.21210 0.21326 0.21379 0.21566 0.21725 0.21799 0.21964 0.22034 0.22185 0.22445 0.22674 0.22878 0.22925 0.23041 0.23080 0.23307 0.23379 0.23597 0.23612 0.23778 0.23928 0.23951 0.24128 0.24184 0.24240 0.24462 0.24590 0.24797 0.24936 0.25165 0.25186 0.25392 0.25569 0.25672 0.25798 0.26101 0.26116 0.26306 0.26399 0.26536 0.26611 0.26767 0.26915 0.27006 0.27143 0.27303 0.27482 0.27649 0.27660 0.27962 0.28055 0.28282 0.28457 0.28476 0.28682 0.28698 0.28946 0.29141 0.29304 0.29439 0.29696 0.29830 0.29924 0.30315 0.30429 0.30520 0.30758 0.31004 0.31152 0.31362 0.31451 0.31726 0.31905 0.32016 0.32213 0.32338 0.32816 0.32893 0.32907 0.33065 0.33177 0.33533 0.33699 0.33922 0.34147 0.34381 0.34526 0.34746 0.34901 0.35053 0.35165 0.35294 0.35533 0.35752 0.35864 0.36009 0.36084 0.36373 0.36692 0.37218 0.37243 0.37431 0.37486 0.38030 0.38296 0.38640 0.38703 0.39076 0.39365 0.39601 0.40003 0.40266 0.40507 0.40534 0.41017 0.41260 0.41444 0.42035 0.42307 0.42763 0.42975 0.43327 0.43621 0.43960 0.44896 0.45303 0.45872 0.46307 0.46746 0.47140 0.47685 0.47906 0.48577 0.48706 0.49038 0.49520 0.49683 0.49805 0.50218 0.50389 0.50998 0.51221 0.51499 0.51534 0.52078 0.52236 0.52888 0.53160 0.53336 0.53675 0.54064 0.54445 0.54657 0.55043 0.55217 0.55727 0.55908 0.56217 0.56392 0.56493 0.56987 0.57399 0.57866 0.57968 0.58397 0.58501 0.58800 0.59092 0.59506 0.59708 0.59943 0.60190 0.60531 0.60847 0.61047 0.61610 0.61893 0.62100 0.62214 0.62358 0.62726 0.63120 0.63565 0.63954 0.64455 0.64567 0.65020 0.65091 0.65404 0.65517 0.65738 0.65994 0.66123 0.66259 0.66826 0.67416 0.67556 0.67619 0.67864 0.67948 0.68357 0.68555 0.68743 0.68982 0.69302 0.69468 0.69527 0.69736 0.69985 0.70021 0.70517 0.70665 0.71023 0.71172 0.71281 0.71450 0.71486 0.71867 0.72019 0.72034 0.72551 0.72689 0.72966 0.73271 0.73385 0.73492 0.73747 0.73863 0.74427 0.74479 0.74673 0.74846 0.75032 0.75400 0.75632 0.75635 0.75927 0.76125 0.76355 0.76672 0.76925 0.77152 0.77392 0.77431 0.77637 0.78240 0.78458 0.78871 0.79212 0.79369 0.79651 0.79926 0.80033 0.80276 0.80509 0.81190 0.81534 0.81868 0.82090 0.82862 0.83164 0.83402 0.83540 0.83705 0.84378 0.84539 0.85124 0.85733 0.85842 0.86597 0.86968 0.87462 0.88353 0.88635 0.88812 0.89282 0.89664 0.89824 0.90082 0.90164 0.90559 0.91012 0.91493 0.92129 0.92177 0.92394 0.92773 0.92946 0.93307 0.93880 0.94130 0.94426 0.94923 0.95017 0.95705 0.95996 0.96332 0.96654 0.97410 0.97861 0.98005 0.98608 0.98909 0.99435 0.99874 1.00349 1.00731 1.01000 1.01460 1.01678 1.01902 1.02322 1.02718 1.03034 1.03743 1.04012 1.04635 1.04696 1.05111 1.05540 1.06015 1.06216 1.06607 1.07286 1.07720 1.08066 1.08504 1.08807 1.09091 1.09368 1.09670 1.10090 1.10610 1.10701 1.11418 1.11605 1.12201 1.13030 1.13547 1.14334 1.14889 1.15450 1.16226 1.16635 1.17602 1.18341 1.18479 1.19081 1.19329 1.19495 1.19701 1.20361 1.21036 1.21427 1.22130 1.22679 1.23182 1.23715 1.25031 1.26073 1.26690 1.27282 1.27801 1.29254 1.29306 1.29402 1.30848 1.31059 1.32469 1.32758 1.33390 1.33941 1.35084 1.35197 1.35311 1.35804 1.36496 1.36648 1.37339 1.37775 1.38203 1.38800 1.39418 1.39560 1.40146 1.41182 1.41506 1.42876 1.43795 1.45403 1.45673 1.46768 1.47120 1.47656 1.47761 1.48250 1.48638 1.49065 1.49528 1.49837 1.50169 1.50707 1.51138 1.51800 1.52039 1.52760 1.52972 1.53353 1.53630 1.54033 1.54236 1.54559 1.54587 1.54869 1.55296 1.55513 1.55886 1.56002 1.56464 1.56500 1.56946 1.57335 1.57431 1.58152 1.58374 1.58533 1.58631 1.58788 1.59133 1.59377 1.59561 1.59707 1.60085 1.60126 1.60451 1.60668 1.60838 1.61082 1.61366 1.61595 1.61736 1.61868 1.62300 1.62367 1.63011 1.63413 1.63612 1.63770 1.63965 1.64072 1.64394 1.64792 1.65471 1.65792 1.65885 1.66796 1.66857 1.67447 1.67644 1.68003 1.68620 1.69456 1.69530 1.69864 1.70229 1.71032 1.71201 1.71431 1.71681 1.72077 1.72353 1.72796 1.72937 1.73053 1.73585 1.73895 1.74032 1.74240 1.74529 1.75103 1.75232 1.75620 1.76071 1.76608 1.76892 1.77723 1.77963 1.78118 1.78866 1.79332 1.79991 1.80294 1.80663 1.80826 1.81459 1.81915 1.82075 1.82433 1.83694 1.83919 1.84458 1.85042 1.85660 1.85944 1.86246 1.86551 1.86851 1.87359 1.87953 1.88746 1.88872 1.89499 1.89899 1.90232 1.90312 1.91189 1.91720 1.91761 1.92771 1.93160 1.93271 1.94079 1.94212 1.94555 1.94933 1.95106 1.95729 1.96192 1.96329 1.97210 1.97525 1.98047 1.98255 1.98844 1.99895 2.00111 2.00484 2.00940 2.01149 2.01840 2.02127 2.02377 2.02609 2.03307 2.03668 2.04219 2.04777 2.05464 2.05662 2.06149 2.06610 2.06984 2.07118 2.07391 2.07542 2.07710 2.08237 2.08819 2.09360 2.10106 2.10243 2.10691 2.11590 2.12499 2.12807 2.13095 2.13865 2.14404 2.14918 2.15043 2.16162 2.17111 2.17143 2.17427 2.18136 2.18875 2.19018 2.20046 2.20450 2.21189 2.21511 2.22147 2.22890 2.23842 2.24252 2.25475 2.25944 2.26195 2.26384 2.26973 2.27257 2.27748 2.28050 2.29555 2.29672 2.30722 2.31420 2.32352 2.32865 2.33297 2.33577 2.34697 2.35507 2.36526 2.37843 2.39139 2.39220 2.40403 2.40659 2.41026 2.42115 2.42294 2.42860 2.43255 2.43615 2.44114 2.44252 2.44488 2.44692 2.45040 2.45763 2.45978 2.46529 2.46952 2.48439 2.48786 2.49543 2.50142 2.50339 2.50582 2.50998 2.51390 2.51411 2.51780 2.51902 2.52898 2.54829 2.55066 2.55382 2.55740 2.55974 2.56199 2.57074 2.57453 2.58769 2.59557 2.60060 2.60213 2.60366 2.60609 2.60841 2.61129 2.61564 2.62526 2.62921 2.63377 2.64011 2.65629 2.66420 2.66477 2.66742 2.68201 2.68825 2.69140 2.69607 2.70191 2.70457 2.70558 2.71367 2.71434 2.72999 2.73214 2.73393 2.74063 2.74316 2.74660 2.75249 2.75437 2.76496 2.76630 2.77277 2.77740 2.78178 2.78414 2.79086 2.79622 2.80048 2.80212 2.80732 2.81493 2.81556 2.82099 2.82884 2.83078 2.83780 2.84098 2.85130 2.85496 2.85869 2.86184 2.86491 2.87095 2.87458 2.87925 2.88456 2.88830 2.89145 2.89606 2.89890 2.90103 2.90697 2.91609 2.92127 2.92520 2.92675 2.93013 2.93414 2.93934 2.94102 2.94448 2.94942 2.95148 2.95745 2.95984 2.96267 2.96348 2.96912 2.97574 2.97802 2.98633 2.99080 2.99443 3.00177 3.00994 3.01589 3.02084 3.02341 3.02849 3.03100 3.03665 3.04226 3.05738 3.06861 3.07410 3.08523 3.08777 3.10223 3.11017 3.11552 3.12184 3.12753 3.13427 3.14383 3.15107 3.17162 3.17444 3.18199 3.19831 3.19944 3.20106 3.20428 3.21216 3.21447 3.22275 3.23507 3.23819 3.23926 3.24748 3.25788 3.26123 3.27607 3.28274 3.30274 3.32233 3.32866 3.33995 3.34647 3.34692 3.35806 3.37842 3.40051 3.42054 3.42884 3.43140 3.44592 3.47812 3.50962 3.52311 3.53279 3.53993 3.56024 3.56888 3.57756 3.57985 3.59102 3.59780 3.59911 3.60271 3.62457 3.65204 3.65452 3.67832 3.71351 3.72349 3.73308 3.74441 3.75203 3.76318 3.76596 3.79762 3.79918 3.79961 3.80097 3.80900 3.81315 3.82095 3.82423 3.82710 3.82800 3.82992 3.83097 3.86024 3.87800 3.95841 3.97357 3.98648 4.00298 4.01364 4.01632 4.01860 4.03438 4.04751 4.06582 4.06642 4.09433 4.11506 4.14483 4.14602 4.15469 4.16072 4.16704 4.17240 4.18043 4.18637 4.19435 4.20383 4.22183 4.25000 4.27124 4.29534 4.31385 4.31751 4.31981 4.37656 4.42086 4.51743 4.85085 4.85281 4.85601 4.86810 4.88385 4.89217 5.04929 5.05864 5.10835 5.10909 5.14515 5.32744 5.38871 5.38986 5.43415 5.52032 5.65464 5.65496 5.70313 5.78289 23.62973 23.65187 23.67810 23.71045 23.81905 23.81934 23.84550 23.86883 23.87075 23.89604 23.89724 23.92186 23.92631 23.92708 23.93343 23.93591 23.93898 23.96372 23.97308 23.97957 23.98730 23.99277 23.99903 24.01033 24.01269 24.05712 24.07677 24.08373 24.08686 24.09924 24.10662 24.12289 24.12888 24.18292 24.18571 24.19000 24.19889 35.59849 35.60312 49.92133 49.92190 49.95949 50.04912 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 75 76 77 78 79 80 81 82 83 84 85 86 87 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 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 O C H H C C C C H C H C H H C H H H C H H H C H H H O H 1.454788 0.467145 -0.489432 -0.447654 -0.581599 0.178715 0.150719 0.160393 -0.431522 0.125725 0.131909 0.625274 -0.511064 -0.307514 -0.571571 0.151733 0.054107 0.135318 -0.595798 0.122681 0.133062 0.804260 -0.625564 -0.469141 -0.337414 0.153928 -0.842530 0.138097 0.394249 0.123327 0.124942 0.193172 -0.158431 0.046879 -0.264378 0.145723 0.163149 -0.527912 0.155353 0.161020 0.167082 0.142202 -0.207963 0.170289 0.147173 0.192807 -0.176176 0.047375 -0.238931 0.148083 0.166748 -0.518525 0.158419 0.159530 0.168091 0.143312 -0.206666 0.170461 0.147238 0.025337 -0.506248 0.210024 0.167413 0.335608 -0.211080 -0.034593 -0.632377 0.144521 -0.690002 0.170313 0.712434 0.128271 0.132410 -0.544092 0.149319 0.172772 0.145489 -0.491703 0.171544 0.149841 0.145598 -0.352581 0.142408 0.139396 0.151787 -0.410979 0.364483 0.00000 1.6563 0.0969 0.3048 1.6869 -268.4285 -248.1812 -244.8410 7.3789 1.3161 8.3561 -14.6116 5.6357 8.9759 7.3789 1.3161 8.3561 -20.7170 125.7477 -31.2274 67.7715 109.6180 -62.7720 -11.6109 5.6349 -16.6236 33.6653 -22870.9653 -12614.8151 -7765.2865 -480.2120 -204.1354 -883.9919 624.3794 -365.1516 163.5019 -6510.4956 -4994.1870 -3525.1124 774.6106 -81.2630 94.9897 GINC-KIMIK2175 EGARCIAP 2024-07-11T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1847.3881199 RMSD=6.742e-09 Dipole=0.6516316,0.0381185,0.1199176 Quadrupole=-10.8633536,4.1899945,6.6733591,5.4860173,0.9784866,6.2125278 PG=C01 [X(C37H44N2O4)] 0 -0.076262 0.173988 -0.761197 0 -1.308303 -0.616697 -0.310073 0 -2.553462 -0.330179 -0.899601 0 -1.299898 -1.501861 0.769489 0 -3.722027 -0.923433 -0.447339 0 -2.612427 0.399213 -1.700899 0 -2.468406 -2.119331 1.221502 0 -0.367891 -1.73173 1.274272 0 -3.7094 -1.84624 0.621341 0 -4.664464 -0.642724 -0.906626 0 -2.394364 -2.822731 2.042634 0 1.267242 -0.380281 -0.255613 0 2.25663 0.47183 0.252417 0 1.59531 -1.731502 -0.404978 0 3.503365 -0.012697 0.631917 0 2.056334 1.534336 0.33056 0 2.838529 -2.230282 -0.017482 0 0.864838 -2.418312 -0.822486 0 3.822851 -1.379305 0.517904 0 4.251785 0.685953 0.993543 0 3.026653 -3.292062 -0.127432 0 0.042423 0.272091 -2.291415 0 0.655569 1.386726 -2.878224 0 -0.355393 -0.779212 -3.123942 0 0.838492 1.454687 -4.258078 0 0.989857 2.204347 -2.249298 0 -0.163903 -0.70863 -4.504345 0 -0.826326 -1.658576 -2.695936 0 0.429083 0.410942 -5.099145 0 1.313072 2.333938 -4.688805 0 -0.486556 -1.538878 -5.128747 0 5.106362 -1.832978 0.895084 0 5.553496 -1.482796 2.252306 0 5.466704 -3.210825 0.56469 0 7.051286 -1.735619 2.389095 0 5.013805 -2.086637 3.003292 0 5.346139 -0.430589 2.456917 0 6.969494 -3.4087 0.758924 0 4.920846 -3.938467 1.192293 0 5.217388 -3.408902 -0.482552 0 7.374806 -1.559007 3.419192 0 7.602646 -1.053971 1.720661 0 7.374584 -3.088522 2.08531 0 7.237652 -4.456258 0.593159 0 7.516403 -2.78318 0.034573 0 -4.917476 -2.410621 1.076072 0 -5.798354 -3.014452 0.064416 0 -4.880967 -3.218908 2.293845 0 -7.186653 -3.248023 0.651867 0 -5.383014 -3.978056 -0.279403 0 -5.882589 -2.357806 -0.803284 0 -6.302784 -3.449866 2.803974 0 -4.392431 -4.194486 2.120452 0 -4.315864 -2.686703 3.065219 0 -7.819269 -3.775891 -0.067784 0 -7.653048 -2.278542 0.892395 0 -7.123191 -4.063936 1.817024 0 -6.289103 -4.123806 3.665604 0 -6.740096 -2.486611 3.114121 0 -0.230065 1.553635 -0.316333 0 -0.573655 1.75209 1.073147 0 -1.644385 1.558554 1.205445 0 -0.021559 1.04296 1.698707 0 -0.218451 3.171205 1.426826 0 0.926151 3.460953 2.176326 0 -1.014488 4.234381 0.978184 0 1.269338 4.781515 2.472384 0 1.555709 2.647832 2.530767 0 -0.665263 5.551003 1.271379 0 -1.897201 4.02249 0.380667 0 0.479887 5.848301 2.026096 0 2.163567 4.985094 3.057281 0 -1.292251 6.363794 0.910972 0 0.830956 7.277296 2.368374 0 0.587134 7.95734 1.544719 0 0.270612 7.620949 3.248046 0 1.896384 7.38614 2.596502 0 0.601508 0.506067 -6.596707 0 -0.217849 1.077322 -7.053192 0 1.535476 1.014565 -6.86077 0 0.609242 -0.484246 -7.064056 0 -1.817339 3.875284 -2.564698 0 -2.678821 4.388319 -3.0043 0 -1.219131 4.618224 -2.01403 0 -1.2008 3.468884 -3.379326 0 -2.317272 2.855406 -1.7117 0 -1.545832 2.407848 -1.306498