Gaussian 09 22-Apr-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 63 (5D, 7F) 6-311+G(d,p) UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methylpropanoate) nosymm scf=maxcyc=512 396.3117999999998 0 2 AuxInfo=1/0/N:60,15,17,13,14,3,4,23,24,5,7,25,27,31,32,46,47,33,36,48,51,19,12,2,22,9,29,1,43,45,44,56/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21)(24,25)(26,27)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:63nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCCHHCHHHHHHNONCCCHHCHHHHOHHHCHHH/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;s27;;;s31;s31;s31;s32;s32;s32;s33;s33;s36;s36;s9s31s32;s33s36;s29;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48s51;s51;s51;s25;s19;s60;s60;s60;/rC:-.0911,-.0165,1.2406;-.0198,-1.286,.5256;.7059,-1.4233,-.6855;-.6689,-2.4522,.9923;.7772,-2.625,-1.3687;1.2519,-.5685,-1.0723;-.6134,-3.6588,.304;-1.2601,-2.3988,1.9013;.1133,-3.7803,-.8976;1.3887,-2.6837,-2.2638;-1.169,-4.5025,.6973;-.1943,.0008,2.7003;-.9347,.9979,3.3798;.4355,-.9791,3.5049;-1.0375,1.0089,4.7664;-1.4522,1.7567,2.8011;.3298,-.9589,4.8911;1.0264,-1.7543,3.0267;-.4066,.0346,5.5548;-1.6297,1.7835,5.2493;.836,-1.7259,5.4739;-.0654,1.2422,.4989;.5416,2.4075,1.0189;-.6488,1.3673,-.7871;.5645,3.6083,.3181;1.012,2.3659,1.9966;-.6252,2.5581,-1.4932;-1.1368,.505,-1.2307;-.0176,3.7173,-.9609;-1.0705,2.5893,-2.4827;-.3209,-6.2031,-.9862;-.0303,-4.9674,-3.0464;.2127,-7.4383,-1.7111;-1.4249,-6.2088,-1.0197;-.011,-6.2524,.062;.4962,-6.2419,-3.698;-1.1143,-4.8829,-3.2378;.4578,-4.1041,-3.5019;-.2605,-8.3411,-1.3142;1.3015,-7.5109,-1.5556;.2273,-6.2649,-4.7581;1.5944,-6.2762,-3.6084;.2299,-4.995,-1.5987;-.0803,-7.4005,-3.1035;.0247,4.9027,-1.7197;-1.2389,5.3721,-2.3093;.8174,6.0213,-1.2108;-.9584,6.4208,-3.3805;-1.8833,5.8131,-1.5288;-1.7805,4.5378,-2.7582;1.0253,7.0523,-2.3194;.3287,6.5068,-.3473;1.7963,5.655,-.8871;-1.8967,6.8355,-3.7603;-.4098,5.9566,-4.2165;-.2126,7.5122,-2.8508;1.5441,7.9305,-1.9241;1.639,6.6086,-3.1204;1.0366,4.467,.7817;-.4919,.07,7.0615;.3452,.6358,7.4933;-1.4161,.551,7.3998;-.4548,-.9377,7.4897; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12539.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #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=136,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=136/2 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 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 12 12 12 1 1 12 1 1 1 1 1 1 14 16 14 12 12 12 1 1 12 1 1 1 1 16 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 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 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 0 0 0 1 1 0 1 1 1 1 1 1 2 0 2 0 0 0 1 1 0 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 63 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= 890 RedAO= T EigKep= 1.01D-06 NBF= 890 NBsUse= 882 1.00D-06 EigRej= 5.73D-07 NBFU= 882 Grimme-D3 -0.0659514966 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylPropanoate 6.077700 1.897506 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 0 396.3117999999998 AuxInfo=1/0/N:60,15,17,13,14,3,4,23,24,5,7,25,27,31,32,46,47,33,36,48,51,19,12,2,22,9,29,1,43,45,44,56/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21)(24,25)(26,27)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:63nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCCHHCHHHHHHNONCCCHHCHHHHOHHHCHHH/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;s27;;;s31;s31;s31;s32;s32;s32;s33;s33;s36;s36;s9s31s32;s33s36;s29;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48s51;s51;s51;s25;s19;s60;s60;s60;/rC:-.0911,-.0165,1.2406;-.0198,-1.286,.5256;.7059,-1.4233,-.6855;-.6689,-2.4522,.9923;.7772,-2.625,-1.3687;1.2519,-.5685,-1.0723;-.6134,-3.6588,.304;-1.2601,-2.3988,1.9013;.1133,-3.7803,-.8976;1.3887,-2.6837,-2.2638;-1.169,-4.5025,.6973;-.1943,.0008,2.7002;-.9347,.9979,3.3798;.4355,-.9791,3.5049;-1.0375,1.0089,4.7664;-1.4522,1.7567,2.8011;.3298,-.9589,4.8911;1.0264,-1.7543,3.0267;-.4066,.0346,5.5548;-1.6297,1.7835,5.2493;.836,-1.7258,5.4739;-.0654,1.2422,.4989;.5417,2.4075,1.0189;-.6488,1.3673,-.7871;.5645,3.6083,.3181;1.012,2.3659,1.9965;-.6252,2.5581,-1.4932;-1.1368,.505,-1.2307;-.0176,3.7173,-.9609;-1.0705,2.5893,-2.4827;-.3209,-6.2031,-.9862;-.0303,-4.9674,-3.0464;.2127,-7.4383,-1.7111;-1.4249,-6.2088,-1.0197;-.011,-6.2524,.062;.4962,-6.2419,-3.698;-1.1143,-4.8829,-3.2378;.4578,-4.1041,-3.5019;-.2605,-8.3411,-1.3142;1.3015,-7.5109,-1.5556;.2273,-6.2648,-4.7581;1.5944,-6.2762,-3.6084;.2299,-4.995,-1.5987;-.0803,-7.4005,-3.1035;.0247,4.9027,-1.7197;-1.2389,5.3721,-2.3093;.8174,6.0213,-1.2108;-.9584,6.4208,-3.3805;-1.8833,5.8131,-1.5288;-1.7805,4.5378,-2.7582;1.0253,7.0523,-2.3194;.3287,6.5068,-.3473;1.7963,5.655,-.8871;-1.8967,6.8355,-3.7603;-.4098,5.9566,-4.2165;-.2126,7.5122,-2.8508;1.5441,7.9305,-1.9241;1.639,6.6086,-3.1204;1.0366,4.467,.7817;-.4919,.07,7.0615;.3452,.6358,7.4933;-1.4161,.551,7.3998;-.4548,-.9377,7.4897; 0.1419155 0.0615570 0.0441868 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= 866 866 870 871 871 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -1345.26611059361 -1345.59314069497 -0.327030101356 -1345.93659846917 -0.343457774202 -1345.95894589129 -0.022347422126 -1345.96904316404 -0.010097272748 -1345.96975095099 -0.000707786945 -1345.96999968443 -0.000248733447 -1345.97003091545 -0.000031231018 -1345.97005020484 -0.000019289389 -1345.97005405066 -0.000003845824 -1345.97005515646 -0.000001105793 -1345.97005546537 -0.000000308915 -1345.97005552735 -0.000000061977 -1345.97005553774 -0.000000010389 -1345.97005553833 -0.000000000598 -1345.97005553864 -0.000000000302 -1345.97005553870 -0.000000000067 -1345.97005553862 0.000000000085 -1345.97005553877 -0.000000000154 -1345.97005553877 0.000000000000 -1345.97005553675 0.000000002023 -1345.97005553641 0.000000000338 -1345.97005553661 -0.000000000200 -1345.97005553650 0.000000000115 -1345.97005553668 -0.000000000179 -1345.97005553673 -0.000000000050 -1345.97005554 26 0.7752 1.339759807917e+03 -9.018618664454e+03 3.388537331061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2844268 IEndB= 2844268 NGot= 5502926848 MDV= 5501196755 LenX= 5501196755 LenY= 5500345749 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. 0.7752 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 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 C C C H H C H H H H H H N O N C C C H H C H H H H O H H H C H H H 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 13 13 1 1 13 1 1 1 1 1 1 14 17 14 13 13 13 1 1 13 1 1 1 1 17 1 1 1 13 1 1 1 0.04133 -0.02615 0.01340 0.01453 -0.00658 -0.00152 -0.00732 -0.00173 0.00799 0.00082 0.00077 -0.02601 0.01359 0.01335 -0.00815 -0.00165 -0.00818 -0.00161 0.00946 0.00084 0.00084 -0.02588 0.01331 0.01271 -0.00820 -0.00170 -0.00786 -0.00148 0.00753 0.00078 -0.00105 0.00625 0.00107 0.00076 0.00005 -0.00031 0.00072 0.00021 0.00004 0.00000 -0.00004 -0.00001 0.00958 -0.00007 0.00916 0.00512 -0.00087 -0.00029 0.00061 0.00014 0.00071 0.00062 0.00010 -0.00003 -0.00001 -0.00008 0.00005 0.00001 0.00073 -0.00413 0.00388 0.00084 0.00119 46.45894 -29.39227 15.06399 16.33314 -7.39241 -6.79297 -8.22729 -7.75099 8.98424 3.66469 3.43697 -29.23863 15.27879 15.00474 -9.16172 -7.35453 -9.19620 -7.20644 10.63320 3.73527 3.76739 -29.09217 14.96310 14.28286 -9.22100 -7.58985 -8.83365 -6.62857 8.46855 3.50145 -1.18491 7.02462 1.20560 3.39549 0.22139 -0.34998 3.21126 0.92231 0.18276 -0.00823 -0.15985 -0.06202 3.09585 0.04112 2.95954 5.75871 -0.98002 -0.32562 2.71278 0.64430 0.80184 2.76245 0.44226 -0.14333 -0.05048 0.04831 0.23302 0.02621 3.26262 -4.64721 17.33366 3.77008 5.30262 16.57770 -10.48789 5.37521 5.82807 -2.63780 -2.42390 -2.93570 -2.76575 3.20580 1.30765 1.22640 -10.43307 5.45185 5.35406 -3.26913 -2.62428 -3.28143 -2.57144 3.79419 1.33284 1.34430 -10.38081 5.33921 5.09648 -3.29028 -2.70825 -3.15207 -2.36524 3.02179 1.24941 -0.42280 2.50656 0.43019 1.21159 0.07900 -0.12488 1.14586 0.32910 0.06521 -0.00294 -0.05704 -0.02213 1.10468 0.01467 1.05604 2.05485 -0.34969 -0.11619 0.96799 0.22990 0.28612 0.98571 0.15781 -0.05114 -0.01801 0.01724 0.08315 0.00935 1.16418 -1.65824 6.18508 1.34526 1.89211 15.49703 -9.80420 5.02481 5.44815 -2.46584 -2.26589 -2.74433 -2.58545 2.99682 1.22241 1.14645 -9.75296 5.09646 5.00504 -3.05602 -2.45321 -3.06752 -2.40381 3.54685 1.24595 1.25667 -9.70410 4.99115 4.76425 -3.07580 -2.53170 -2.94659 -2.21105 2.82480 1.16796 -0.39524 2.34316 0.40214 1.13261 0.07385 -0.11674 1.07116 0.30765 0.06096 -0.00275 -0.05332 -0.02069 1.03267 0.01372 0.98720 1.92090 -0.32690 -0.10861 0.90489 0.21492 0.26747 0.92145 0.14752 -0.04781 -0.01684 0.01611 0.07773 0.00874 1.08829 -1.55014 5.78189 1.25756 1.76876 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 0.681969 -0.044901 0.019169 0.030461 -0.026845 -0.001189 -0.027226 -0.000713 0.077305 -0.001946 -0.001805 -0.046106 0.024173 0.027773 -0.028047 -0.001567 -0.028717 -0.000927 0.079235 -0.001902 -0.001646 -0.052015 0.046793 0.036547 -0.032448 -0.002272 -0.033790 -0.002207 0.081891 -0.001756 -0.001325 -0.004074 -0.001083 -0.000231 -0.001194 -0.000382 -0.000448 -0.001303 -0.000404 -0.000422 -0.000372 -0.000410 0.083282 -0.000507 -0.001850 0.002806 -0.000956 -0.000378 0.000414 0.000467 -0.000742 -0.000897 0.000126 -0.000226 -0.000556 -0.000595 -0.000268 -0.000282 -0.001851 -0.000650 -0.000924 -0.000800 -0.001221 -0.343306 0.038340 -0.048780 -0.032895 0.024074 0.000627 0.021599 -0.003662 -0.052755 0.003044 0.001125 -0.000666 0.033686 0.032734 -0.002660 0.003993 -0.001640 0.003913 -0.010082 -0.001189 -0.001151 0.035595 -0.023870 -0.048764 0.021879 -0.003107 0.022371 0.000760 -0.052263 0.002850 0.001934 -0.002595 0.001778 0.001021 0.001569 -0.000372 -0.000535 -0.000552 0.000779 0.001085 -0.000025 0.000018 -0.037648 0.000610 -0.033987 -0.001520 0.001757 0.000000 0.000381 -0.000739 0.001370 0.001463 0.000694 0.000145 -0.000047 0.000847 0.000585 0.000391 0.001062 -0.001234 -0.001286 -0.000911 -0.000732 -0.338663 0.006562 0.029611 0.002434 0.002771 0.000562 0.005627 0.004375 -0.024550 -0.001098 0.000680 0.046772 -0.057859 -0.060507 0.030707 -0.002425 0.030357 -0.002986 -0.069152 0.003091 0.002797 0.016420 -0.022924 0.012218 0.010568 0.005380 0.011419 0.001447 -0.029628 -0.001094 -0.000609 0.006669 -0.000695 -0.000789 -0.000375 0.000753 0.000983 0.001855 -0.000375 -0.000662 0.000397 0.000391 -0.045634 -0.000103 0.035837 -0.001286 -0.000802 0.000378 -0.000795 0.000273 -0.000628 -0.000566 -0.000820 0.000081 0.000603 -0.000252 -0.000316 -0.000109 0.000789 0.001885 0.002210 0.001711 0.001953 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 0.018506 0.023012 -0.030372 -0.056565 0.016371 0.003633 0.014796 0.000685 -0.045546 0.001163 -0.000413 -0.051638 0.092818 0.094512 -0.037102 -0.004185 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-62.6241 -138.5021 GINC-KIMIK2215 EGARCIAP 2024-04-22T00:00:00.000 0 Single point 0 2 Version=EM64L-G09RevD.01 HF=-1345.9700555 S2=0.775249 S2-1=0. 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