Gaussian 09 15-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 81 (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=methylbutanoate) nosymm scf=maxcyc=512 508.39679999999964 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/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:81nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCCHHCHHHHOHHNCCCHHCHHHHOHHOCHHC3C3C3C3HC3HC3HHCHHHCHHH/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;/rC:-.1385,.2977,-.8996;-1.438,-.3578,-.4145;-2.622,-.1377,-1.139;-1.553,-1.0276,.8053;-3.8503,-.5927,-.6838;-2.5781,.4165,-2.0716;-2.7814,-1.5056,1.2684;-.6716,-1.1958,1.415;-3.961,-1.3014,.5324;-4.7419,-.3727,-1.2626;-2.8023,-2.0478,2.2066;1.1483,-.2834,-.2798;2.21,.5651,.0645;1.3613,-1.66,-.1569;3.4171,.0628,.5355;2.0912,1.6363,-.0557;2.5651,-2.1755,.325;.5718,-2.3548,-.4269;3.6238,-1.3227,.6854;4.2226,.7548,.7618;2.6625,-3.2501,.4275;.0227,.1883,-2.427;.496,1.2658,-3.1818;-.2287,-1.0229,-3.0857;.7035,1.1346,-4.5567;.7015,2.2098,-2.6913;-.0181,-1.1489,-4.4568;-.6008,-1.874,-2.523;.4502,-.0706,-5.2211;1.0712,1.9889,-5.1215;-.223,-2.1007,-4.9425;4.8727,-1.8011,1.1406;5.379,-1.231,2.3987;5.1117,-3.2426,1.0865;6.8541,-1.5774,2.5711;4.8101,-1.6283,3.258;5.2638,-.1454,2.3939;6.5974,-3.5255,1.3047;4.5232,-3.784,1.8491;4.8231,-3.6216,.1011;7.216,-1.2293,3.5431;7.4423,-1.0896,1.7764;7.06,-2.9865,2.5384;6.7742,-4.6042,1.3471;7.1762,-3.1036,.4668;-5.2269,-1.7294,.9819;-6.0535,-2.4845,.0271;-5.3182,-2.3031,2.324;-7.4916,-2.5631,.5288;-5.6568,-3.5072,-.0983;-6.0417,-1.9985,-.95;-6.7833,-2.3948,2.7486;-4.8607,-3.3077,2.369;-4.7902,-1.6564,3.0315;-8.0908,-3.194,-.1342;-7.9304,-1.552,.5508;-7.5545,-3.1531,1.8234;-6.8642,-2.9007,3.715;-7.1997,-1.3787,2.8443;-.2136,1.7143,-.6316;-.5327,2.0929,.7141;-1.6123,1.9796,.8794;-.0167,1.4456,1.4337;-.1013,3.5247,.8891;1.0299,3.8536,1.642;-.8072,4.5571,.2574;1.4413,5.1823,1.7689;1.5972,3.0638,2.1292;-.3927,5.8812,.3807;-1.6831,4.3153,-.3398;.7372,6.2177,1.1426;2.3232,5.4168,2.3609;-.9527,6.6688,-.1189;1.161,7.6595,1.2995;1.0305,8.2186,.3663;.5599,8.1664,2.0661;2.2107,7.7391,1.6007;.6464,-.2031,-6.7133;-.3021,-.0727,-7.2514;1.3442,.5498,-7.0945;1.0341,-1.1928,-6.98; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22290.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methyl 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=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 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 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 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 81 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= 1142 RedAO= T EigKep= 1.08D-06 NBF= 1142 NBsUse= 1130 1.00D-06 EigRej= 8.65D-07 NBFU= 1130 Grimme-D3 -0.0927931009 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 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 0 508.39679999999964 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/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:81nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCCHHCHHHHOHHNCCCHHCHHHHOHHOCHHC3C3C3C3HC3HC3HHCHHHCHHH/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;/rC:-.1385,.2977,-.8996;-1.438,-.3578,-.4145;-2.622,-.1377,-1.139;-1.553,-1.0276,.8053;-3.8503,-.5927,-.6838;-2.5782,.4165,-2.0716;-2.7814,-1.5056,1.2684;-.6716,-1.1958,1.415;-3.961,-1.3014,.5324;-4.7419,-.3727,-1.2626;-2.8023,-2.0478,2.2066;1.1483,-.2834,-.2798;2.21,.5651,.0645;1.3613,-1.66,-.1569;3.4171,.0628,.5355;2.0912,1.6363,-.0557;2.5651,-2.1755,.325;.5718,-2.3548,-.4269;3.6238,-1.3227,.6854;4.2226,.7548,.7618;2.6625,-3.2501,.4275;.0227,.1883,-2.4269;.496,1.2658,-3.1818;-.2287,-1.0229,-3.0857;.7035,1.1346,-4.5567;.7015,2.2098,-2.6913;-.0181,-1.1489,-4.4568;-.6008,-1.874,-2.523;.4502,-.0706,-5.2211;1.0712,1.9889,-5.1215;-.223,-2.1007,-4.9425;4.8727,-1.8011,1.1406;5.379,-1.2311,2.3987;5.1117,-3.2426,1.0865;6.8541,-1.5774,2.5711;4.8101,-1.6283,3.258;5.2638,-.1455,2.394;6.5974,-3.5255,1.3046;4.5232,-3.784,1.8491;4.8231,-3.6216,.1011;7.216,-1.2293,3.5431;7.4423,-1.0896,1.7764;7.06,-2.9865,2.5384;6.7742,-4.6042,1.3471;7.1762,-3.1036,.4668;-5.2269,-1.7294,.9819;-6.0535,-2.4845,.0271;-5.3182,-2.3031,2.324;-7.4916,-2.5631,.5288;-5.6568,-3.5072,-.0983;-6.0417,-1.9985,-.95;-6.7833,-2.3948,2.7486;-4.8607,-3.3077,2.369;-4.7902,-1.6564,3.0315;-8.0908,-3.194,-.1342;-7.9304,-1.552,.5509;-7.5545,-3.1531,1.8234;-6.8642,-2.9007,3.715;-7.1998,-1.3787,2.8443;-.2136,1.7143,-.6316;-.5327,2.0929,.7141;-1.6123,1.9796,.8794;-.0166,1.4456,1.4337;-.1013,3.5247,.8891;1.0299,3.8536,1.642;-.8072,4.5571,.2574;1.4413,5.1823,1.7689;1.5972,3.0638,2.1291;-.3927,5.8812,.3807;-1.6831,4.3153,-.3398;.7372,6.2177,1.1426;2.3232,5.4168,2.3609;-.9527,6.6688,-.1189;1.161,7.6595,1.2995;1.0305,8.2186,.3663;.5599,8.1664,2.0661;2.2107,7.7391,1.6007;.6464,-.2031,-6.7133;-.3021,-.0727,-7.2514;1.3442,.5498,-7.0945;1.0341,-1.1928,-6.98; 0.0725556 0.0467106 0.0407488 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= 1034 1044 1053 1056 1060 MxSgAt= 81 MxSgA2= 81. 1 Closed 1 1 1 -1730.67651014699 -1731.10591787545 -0.429407728457 -1731.57402587842 -0.468108002977 -1731.59666455753 -0.022638679109 -1731.60378216067 -0.007117603143 -1731.60410020873 -0.000318048053 -1731.60414294473 -0.000042736005 -1731.60414466373 -0.000001719000 -1731.60414504247 -0.000000378740 -1731.60414505324 -0.000000010764 -1731.60414505784 -0.000000004604 -1731.60414505809 -0.000000000249 -1731.60414505808 0.000000000013 -1731.60414505793 0.000000000146 -1731.60414505852 -0.000000000585 -1731.60414505800 0.000000000520 -1731.60414506 16 1.723641959004e+03 -1.307908658934e+04 5.098333437845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 4481421 IEndB= 4481421 NGot= 2952790016 MDV= 2949972436 LenX= 2949972436 LenY= 2948571764 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. PT24798S 2024-05-15T11:05:00.000 -10.25074 -10.22302 -10.22275 -10.22196 -10.22186 -10.21936 -10.21932 -10.21582 -10.20680 -10.20564 -10.20552 -10.20419 -10.18763 -10.18276 -10.18266 -10.18240 -10.18044 -10.18002 -10.17847 -10.17806 -10.17780 -10.17712 -10.17693 -10.17568 -10.17547 -10.17527 -10.17509 -10.17432 -10.17427 -10.17379 -10.17340 -10.17203 -10.17098 -10.16997 -10.16852 -10.16641 -1.05070 -1.04961 -1.04047 -0.95065 -0.94817 -0.87102 -0.86263 -0.85506 -0.85179 -0.80573 -0.78396 -0.78333 -0.78261 -0.76667 -0.75913 -0.75186 -0.75011 -0.74908 -0.74516 -0.72929 -0.70707 -0.69193 -0.68750 -0.66844 -0.66696 -0.66087 -0.63902 -0.61591 -0.61376 -0.61113 -0.60721 -0.60291 -0.59298 -0.57823 -0.57644 -0.57034 -0.56293 -0.54379 -0.54177 -0.51743 -0.50850 -0.50695 -0.49451 -0.48764 -0.48639 -0.48261 -0.48198 -0.47871 -0.47660 -0.47401 -0.46531 -0.46075 -0.45892 -0.45642 -0.45336 -0.45315 -0.45060 -0.44165 -0.43664 -0.43523 -0.43294 -0.42919 -0.42780 -0.42298 -0.42255 -0.42201 -0.41997 -0.41839 -0.41575 -0.40401 -0.40012 -0.39905 -0.39259 -0.38527 -0.38468 -0.37843 -0.37683 -0.37311 -0.37077 -0.36705 -0.36608 -0.36461 -0.35783 -0.35723 -0.35197 -0.34561 -0.34329 -0.34287 -0.33830 -0.33659 -0.32442 -0.32332 -0.31775 -0.29643 -0.28973 -0.27412 -0.26832 -0.26740 -0.26153 -0.26075 -0.25814 -0.25251 -0.24754 -0.24165 -0.21155 -0.20746 -0.02807 -0.02509 -0.02304 -0.01982 -0.01782 -0.01455 -0.00359 -0.00271 0.00223 0.00500 0.00801 0.00986 0.01440 0.01686 0.01899 0.01961 0.02211 0.02498 0.02671 0.02905 0.03185 0.03421 0.03538 0.03692 0.04248 0.04295 0.04671 0.04718 0.04794 0.05120 0.05464 0.05569 0.05626 0.05894 0.06094 0.06214 0.06322 0.06850 0.06983 0.07129 0.07560 0.07615 0.07812 0.08048 0.08473 0.08545 0.08646 0.08761 0.08900 0.09195 0.09526 0.09636 0.09745 0.10105 0.10323 0.10649 0.10790 0.11046 0.11100 0.11262 0.11441 0.11548 0.11790 0.12003 0.12217 0.12379 0.12656 0.12929 0.13028 0.13160 0.13316 0.13601 0.13828 0.13895 0.14153 0.14313 0.14433 0.14700 0.14711 0.14977 0.15228 0.15364 0.15601 0.15718 0.15731 0.15937 0.16161 0.16364 0.16708 0.16748 0.16818 0.16981 0.17152 0.17351 0.17550 0.17671 0.17792 0.18157 0.18273 0.18448 0.18838 0.18929 0.19033 0.19153 0.19277 0.19404 0.19470 0.19678 0.19801 0.20022 0.20057 0.20234 0.20360 0.20442 0.20698 0.20859 0.20933 0.21059 0.21167 0.21535 0.21613 0.21705 0.21746 0.21908 0.22042 0.22155 0.22344 0.22519 0.22688 0.22880 0.22937 0.23114 0.23282 0.23434 0.23531 0.23792 0.23820 0.23904 0.23979 0.24078 0.24136 0.24340 0.24430 0.24617 0.24760 0.24974 0.25026 0.25166 0.25463 0.25526 0.25722 0.25832 0.25847 0.26084 0.26336 0.26459 0.26647 0.26686 0.26831 0.26893 0.27078 0.27215 0.27255 0.27437 0.27709 0.27833 0.27921 0.28257 0.28354 0.28620 0.28699 0.28825 0.28987 0.29103 0.29478 0.29588 0.29805 0.29859 0.29991 0.30090 0.30536 0.30766 0.30944 0.31168 0.31257 0.31288 0.31472 0.31841 0.31847 0.32036 0.32347 0.32754 0.32865 0.32990 0.33329 0.33467 0.33535 0.33646 0.33900 0.34053 0.34158 0.34587 0.34762 0.34866 0.35206 0.35367 0.35484 0.35745 0.35821 0.36091 0.36249 0.36492 0.36574 0.36903 0.37172 0.37419 0.37668 0.37858 0.38312 0.38524 0.38641 0.38846 0.39426 0.40094 0.40178 0.40470 0.40828 0.41149 0.41289 0.41981 0.42061 0.42622 0.42987 0.43389 0.43584 0.44638 0.44781 0.45064 0.45692 0.46459 0.47347 0.47591 0.47865 0.48308 0.48581 0.49285 0.49491 0.49832 0.49979 0.50311 0.50678 0.51171 0.51340 0.51637 0.52008 0.52646 0.52737 0.52810 0.53833 0.53861 0.54035 0.54770 0.55020 0.55486 0.55772 0.56204 0.56288 0.56690 0.56785 0.56921 0.57178 0.57865 0.58026 0.58412 0.58587 0.58998 0.59387 0.59761 0.60055 0.60290 0.60538 0.60870 0.61151 0.61355 0.61496 0.62129 0.62358 0.62447 0.62725 0.63156 0.63228 0.63536 0.63837 0.64417 0.64504 0.64770 0.65428 0.65581 0.65787 0.66004 0.66210 0.66596 0.66878 0.66905 0.67197 0.67369 0.67699 0.68018 0.68141 0.68351 0.68690 0.68839 0.69168 0.69341 0.69493 0.69798 0.70069 0.70186 0.70334 0.70434 0.70972 0.71280 0.71440 0.71522 0.71687 0.71776 0.71872 0.72133 0.72316 0.72794 0.72821 0.73185 0.73403 0.73801 0.73898 0.74009 0.74309 0.74676 0.74948 0.75091 0.75421 0.75435 0.75533 0.75934 0.76032 0.76541 0.76834 0.77043 0.77205 0.77562 0.77831 0.78277 0.78334 0.78509 0.78793 0.78977 0.79585 0.79691 0.80220 0.80703 0.81019 0.81259 0.81395 0.81936 0.82466 0.82710 0.82944 0.83566 0.84229 0.84463 0.84822 0.85503 0.85953 0.86088 0.86911 0.87327 0.87622 0.87833 0.88570 0.88763 0.89234 0.89615 0.89712 0.90261 0.90407 0.90980 0.91427 0.91693 0.92106 0.92197 0.92497 0.92823 0.93239 0.93758 0.94011 0.94424 0.94875 0.95336 0.95638 0.95750 0.96032 0.96998 0.97213 0.97404 0.98356 0.98929 0.99038 0.99284 0.99784 1.00263 1.00706 1.01083 1.01526 1.01699 1.01923 1.02861 1.03146 1.03473 1.04128 1.04321 1.04506 1.05017 1.05421 1.05696 1.06222 1.06388 1.06991 1.07632 1.08289 1.08683 1.08802 1.09054 1.09388 1.10083 1.10356 1.10526 1.10859 1.11815 1.11958 1.12199 1.13831 1.13961 1.14659 1.15090 1.16250 1.17088 1.18014 1.18835 1.19171 1.19422 1.19596 1.20311 1.20818 1.21279 1.21299 1.22399 1.23155 1.23902 1.25828 1.26507 1.27446 1.27589 1.28040 1.28996 1.29881 1.30370 1.31185 1.32702 1.32976 1.33176 1.33856 1.34014 1.34750 1.35030 1.36141 1.36495 1.36808 1.37795 1.38539 1.38934 1.38993 1.39988 1.40687 1.41405 1.42583 1.43145 1.44957 1.46199 1.46896 1.47185 1.47547 1.47814 1.48411 1.48589 1.49406 1.49673 1.49945 1.50530 1.51193 1.51685 1.52248 1.52698 1.53160 1.53471 1.53721 1.53810 1.54250 1.54581 1.54695 1.54991 1.55278 1.55448 1.55695 1.56113 1.56466 1.56715 1.57158 1.57468 1.57972 1.58215 1.58331 1.58724 1.59053 1.59148 1.59290 1.59515 1.59856 1.60136 1.60194 1.60331 1.60720 1.61077 1.61363 1.61393 1.61559 1.61976 1.62022 1.62513 1.62975 1.63341 1.63591 1.63770 1.64007 1.64316 1.64393 1.65144 1.65755 1.66007 1.66554 1.66831 1.67288 1.67605 1.68153 1.68866 1.68935 1.69325 1.69801 1.70766 1.71248 1.71584 1.71701 1.72156 1.72534 1.72727 1.72771 1.73472 1.73563 1.73930 1.73980 1.74597 1.74886 1.75539 1.75745 1.76665 1.76940 1.77255 1.77596 1.78502 1.78947 1.79440 1.79783 1.80027 1.80265 1.80452 1.81290 1.81730 1.81896 1.82104 1.82851 1.83255 1.83776 1.84200 1.85193 1.85480 1.85920 1.86566 1.86662 1.87492 1.88003 1.89041 1.89437 1.89864 1.90288 1.90809 1.91046 1.91873 1.92291 1.92652 1.93035 1.93058 1.93881 1.93991 1.94268 1.94599 1.95162 1.95351 1.96303 1.96537 1.96908 1.97515 1.97987 1.98354 1.98763 1.99221 2.00330 2.00565 2.00672 2.00980 2.01704 2.02371 2.02485 2.02924 2.03210 2.04320 2.04423 2.05043 2.05453 2.06046 2.06483 2.06765 2.07128 2.07248 2.07488 2.07659 2.08068 2.08875 2.09006 2.09130 2.09935 2.10539 2.11171 2.12316 2.12716 2.13415 2.14162 2.14574 2.14995 2.15900 2.16719 2.17202 2.17652 2.18542 2.19406 2.20297 2.20693 2.21046 2.21226 2.22247 2.23455 2.23839 2.25367 2.25748 2.26162 2.26183 2.26598 2.27205 2.27789 2.28114 2.29119 2.29420 2.30263 2.31349 2.31977 2.32635 2.32939 2.33245 2.35157 2.35327 2.36922 2.38143 2.38460 2.39233 2.40577 2.40831 2.41000 2.41851 2.42278 2.42953 2.43076 2.43295 2.44097 2.44297 2.44402 2.44758 2.45039 2.46437 2.46626 2.47616 2.48015 2.48904 2.49614 2.49867 2.50312 2.50370 2.51116 2.51532 2.51681 2.51905 2.52875 2.54519 2.54899 2.55602 2.55758 2.56476 2.57182 2.58587 2.59099 2.59476 2.60160 2.60334 2.60771 2.60889 2.61920 2.62460 2.62833 2.63128 2.63847 2.65367 2.66088 2.66116 2.66686 2.68319 2.68518 2.69250 2.69825 2.70103 2.70169 2.70402 2.71025 2.72179 2.72926 2.73254 2.73365 2.73960 2.74341 2.74819 2.74834 2.75227 2.75813 2.76630 2.77150 2.77517 2.77818 2.78388 2.78643 2.79283 2.79431 2.80155 2.80428 2.80911 2.81214 2.82232 2.82556 2.83372 2.84118 2.84558 2.84792 2.85218 2.85526 2.86263 2.86702 2.87214 2.87782 2.88056 2.88648 2.88935 2.89701 2.89773 2.90112 2.91227 2.91623 2.92047 2.92313 2.92704 2.93264 2.93770 2.94101 2.94286 2.94393 2.94465 2.95147 2.95818 2.95880 2.96048 2.96197 2.97327 2.97663 2.98249 2.98688 2.99041 2.99529 3.00430 3.00893 3.02059 3.02114 3.02481 3.02867 3.03578 3.03820 3.05598 3.06373 3.07413 3.09951 3.10675 3.11019 3.12115 3.12503 3.13224 3.13868 3.17028 3.17372 3.17445 3.19035 3.19682 3.20123 3.20275 3.20640 3.21368 3.22928 3.23279 3.23610 3.24186 3.24613 3.26464 3.27483 3.28404 3.30195 3.31696 3.32679 3.34344 3.34599 3.34685 3.37288 3.38484 3.41101 3.42525 3.42789 3.44052 3.46977 3.49463 3.50967 3.51322 3.52857 3.55130 3.56034 3.57632 3.57777 3.58604 3.59185 3.59675 3.60674 3.61516 3.64091 3.64889 3.67347 3.71083 3.72244 3.73365 3.74053 3.75166 3.76457 3.76542 3.79652 3.79888 3.79993 3.80049 3.82154 3.82202 3.82584 3.82790 3.82972 3.83108 3.85248 3.87622 3.95766 3.97266 3.99867 4.01196 4.01484 4.01572 4.03317 4.04429 4.06513 4.06575 4.10112 4.14228 4.14536 4.15574 4.15831 4.16277 4.16576 4.17710 4.18232 4.18947 4.20585 4.22044 4.24794 4.27639 4.29777 4.31403 4.31802 4.32177 4.37784 4.42066 4.50449 4.84972 4.85097 4.85565 4.86663 4.88051 4.89097 5.04823 5.05656 5.10733 5.10806 5.26684 5.38805 5.38824 5.48076 5.65314 5.65394 5.74293 23.62161 23.64295 23.68021 23.69413 23.81882 23.82001 23.84160 23.86856 23.87084 23.89645 23.89671 23.92117 23.92670 23.92786 23.93143 23.93543 23.95526 23.96475 23.97446 23.98047 23.98834 23.99294 24.00370 24.00975 24.05619 24.07566 24.08210 24.08309 24.09676 24.10514 24.11768 24.12800 24.18135 24.18371 24.19135 24.19703 35.59719 35.60287 49.91974 49.92163 50.04443 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 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 0.869766 0.558785 -0.446426 -0.404553 -0.541903 0.145180 0.041897 0.156913 -0.409273 0.127251 0.134561 0.513274 -0.468434 -0.253386 -0.578851 0.154541 0.081291 0.134210 -0.568988 0.124347 0.134802 0.661023 -0.193562 -0.232952 -0.725515 0.157311 -0.860593 0.128205 0.538750 0.126922 0.127624 0.183339 -0.162577 0.039362 -0.261170 0.146260 0.165323 -0.516879 0.156400 0.162253 0.168077 0.143734 -0.213835 0.171229 0.148388 0.174257 -0.174905 0.033996 -0.256898 0.148451 0.164984 -0.507985 0.159358 0.162133 0.169556 0.143819 -0.213050 0.171891 0.148133 0.153626 -0.509157 0.197073 0.145445 0.157772 0.251164 -0.130091 -0.934346 0.144408 -0.545529 0.135369 0.794832 0.130319 0.133811 -0.550396 0.149905 0.171829 0.145736 -0.393575 0.169828 0.146784 0.149338 0.00000 -0.4324 0.2655 0.3974 0.6445 -249.3613 -232.8329 -236.1444 3.4049 4.0873 9.3409 -9.9151 6.6133 3.3018 3.4049 4.0873 9.3409 -9.4227 79.4866 -24.5308 63.7614 122.1362 -81.9918 -37.5820 -4.8181 -23.4567 35.5144 -22967.7689 -11020.2275 -7317.8879 -675.3744 -70.2868 -784.5559 387.0545 -512.3116 186.2905 -6063.2535 -4990.3375 -3373.4911 732.2251 -36.8386 77.1236 GINC-KIMIK2089 EGARCIAP 2024-05-15T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1731.6041451 RMSD=2.926e-09 Dipole=-0.1701193,0.1044593,0.1563366 Quadrupole=-7.371631,4.9168299,2.454801,2.5314528,3.0387742,6.94471 PG=C01 [X(C36H40N2O3)] 0 -0.138463 0.297717 -0.899621 0 -1.438026 -0.357772 -0.414521 0 -2.621965 -0.137672 -1.13902 0 -1.553028 -1.027575 0.805318 0 -3.850279 -0.592653 -0.68378 0 -2.578153 0.416471 -2.071644 0 -2.781381 -1.505635 1.268394 0 -0.671618 -1.195766 1.414979 0 -3.96099 -1.301416 0.532412 0 -4.741892 -0.372721 -1.262552 0 -2.802296 -2.0478 2.206589 0 1.148336 -0.283415 -0.279834 0 2.209995 0.565067 0.064497 0 1.361283 -1.659959 -0.156938 0 3.417115 0.062784 0.535529 0 2.091171 1.636283 -0.055676 0 2.565137 -2.175464 0.325022 0 0.571806 -2.354844 -0.426867 0 3.623838 -1.322694 0.685406 0 4.222592 0.754842 0.761772 0 2.662544 -3.250082 0.427507 0 0.02271 0.188255 -2.426946 0 0.495967 1.265844 -3.181824 0 -0.228719 -1.022872 -3.085677 0 0.703539 1.134628 -4.556716 0 0.701524 2.209835 -2.691263 0 -0.018112 -1.148924 -4.456821 0 -0.600806 -1.87395 -2.522971 0 0.450157 -0.070589 -5.221128 0 1.071203 1.988857 -5.121543 0 -0.223042 -2.100694 -4.942529 0 4.872692 -1.801103 1.140561 0 5.378982 -1.231052 2.398687 0 5.111726 -3.242583 1.086459 0 6.85413 -1.577354 2.571072 0 4.810096 -1.628338 3.258047 0 5.263798 -0.145453 2.393952 0 6.5974 -3.525498 1.304646 0 4.523179 -3.78404 1.849137 0 4.823086 -3.62164 0.101082 0 7.215979 -1.229295 3.543084 0 7.442296 -1.089632 1.776399 0 7.060044 -2.986452 2.538444 0 6.774241 -4.604228 1.347097 0 7.176159 -3.103604 0.466764 0 -5.226891 -1.729445 0.981933 0 -6.053537 -2.484537 0.027142 0 -5.318172 -2.303138 2.324021 0 -7.491638 -2.563073 0.528774 0 -5.656782 -3.507202 -0.098342 0 -6.041691 -1.998451 -0.950024 0 -6.783312 -2.394803 2.748564 0 -4.860662 -3.307702 2.368984 0 -4.79022 -1.656358 3.031517 0 -8.090846 -3.194028 -0.134222 0 -7.930436 -1.551998 0.550852 0 -7.554531 -3.153118 1.823385 0 -6.86424 -2.900746 3.715024 0 -7.199754 -1.378666 2.844284 0 -0.213562 1.714285 -0.631611 0 -0.532682 2.092862 0.714073 0 -1.612315 1.9796 0.879372 0 -0.016649 1.445615 1.433675 0 -0.101264 3.524738 0.889073 0 1.029933 3.853637 1.641974 0 -0.80715 4.557104 0.257435 0 1.441256 5.182305 1.7689 0 1.597234 3.063775 2.129148 0 -0.392741 5.881209 0.380733 0 -1.683132 4.315326 -0.339804 0 0.737249 6.21773 1.142601 0 2.323156 5.416754 2.36088 0 -0.952729 6.668843 -0.118893 0 1.161044 7.659483 1.299541 0 1.030512 8.218555 0.366252 0 0.559929 8.166384 2.066065 0 2.210693 7.739138 1.600695 0 0.646386 -0.203106 -6.713301 0 -0.302142 -0.072666 -7.251381 0 1.34421 0.54982 -7.094467 0 1.034093 -1.192772 -6.979959