Gaussian 09 4-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 25 25 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p nosymm b3lyp 6-311+G(d,p) scrf=(pcm,solvent=dichloromethane)empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 112.04039999999999 1 1 AuxInfo=1/0/N:20,19;1,7;5,4;14,13/CRV:2.3;;;/rA:25nCHHOCHOHHHHHOCHHHHO3CHHHHH/rB:s1;;;s4;s5;s1s3;s5;s5;s1;s1;;s12;s13;s14;s14;s14;;s18;s19;s19;s20;s20;s20;s4;/rC:.0703,.9651,-2.6969;-.9996,.8234,-2.5053;.6975,-.3599,-1.3318;.2327,-1.8592,-.477;-.9059,-2.5552,-1.0398;-1.1824,-3.4075,-.4126;.867,.5879,-1.5558;-.6849,-2.8905,-2.0572;-1.7238,-1.8338,-1.0594;.3698,.3769,-3.5691;.2687,2.021,-2.8877;-.1106,-1.0808,1.0806;-.2468,-.4201,1.8045;.5584,-.7856,2.9447;1.6212,-.8355,2.6834;.2258,-1.7513,3.3358;.4045,-.0159,3.7021;.0986,.8307,1.2081;.3331,1.6923,.6233;-.8179,2.5866,.5418;.5871,1.3087,-.3328;-1.6838,2.0579,.1357;-.5353,3.4192,-.1016;-1.0222,2.9409,1.5516;.9862,-2.4724,-.4253; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32021.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p nosymm b3lyp 6-311+G(d,p) scrf=(pcm,solvent=dichloromethane) empiri 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=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 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 12 1 1 16 12 1 16 1 1 1 1 1 16 12 1 1 1 1 16 12 1 1 1 1 1 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 1 0 1 1 1 1 1 0 0 1 1 1 1 0 0 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 25 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= 278 RedAO= T EigKep= 2.03D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Grimme-D3 -0.0176624017 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:20,19;1,7;5,4;14,13/CRV:2.3;;;/rA:25nCHHOCHOHHHHHOCHHHHO3CHHHHH/rB:s1;;;s4;s5;s1s3;s5;s5;s1;s1;;s12;s13;s14;s14;s14;;s18;s19;s19;s20;s20;s20;s4;/rC:.0703,.9651,-2.6969;-.9996,.8234,-2.5053;.6975,-.3599,-1.3318;.2327,-1.8592,-.477;-.9059,-2.5552,-1.0398;-1.1824,-3.4075,-.4126;.867,.5879,-1.5558;-.6849,-2.8905,-2.0572;-1.7238,-1.8338,-1.0594;.3698,.3769,-3.5691;.2687,2.021,-2.8877;-.1106,-1.0808,1.0806;-.2468,-.4201,1.8045;.5584,-.7856,2.9447;1.6212,-.8355,2.6834;.2258,-1.7513,3.3358;.4045,-.0159,3.7021;.0986,.8307,1.2081;.3331,1.6923,.6233;-.8179,2.5866,.5418;.5871,1.3087,-.3328;-1.6838,2.0579,.1357;-.5353,3.4192,-.1016;-1.0222,2.9409,1.5516;.9862,-2.4724,-.4253; 0.000000 1.096092 0.000000 2.003081 2.378524 0.000000 3.595883 3.581710 1.787308 0.000000 4.011419 3.683984 2.734190 1.448349 0.000000 5.089818 4.723678 3.696849 2.098559 1.093669 0.000000 1.441880 2.107408 0.988504 2.748467 3.645362 4.633543 0.000000 3.980578 3.754050 2.973436 2.098214 1.093720 1.794230 3.841723 0.000000 3.705903 3.110612 2.847653 2.041468 1.090725 1.785436 3.580932 1.786378 0.000000 1.093823 1.790639 2.378188 3.818330 4.077058 5.166663 2.084443 3.751593 3.945760 0.000000 1.091238 1.785819 2.876349 4.568200 5.073134 6.140064 2.045916 5.071703 4.708768 1.782568 0.000000 4.299718 4.156324 2.644295 1.774847 2.702386 2.965158 3.269683 3.667519 2.783746 4.896473 5.050998 0.000000 4.720319 4.548332 3.275875 2.739742 3.617090 3.836062 3.680784 4.605123 3.518823 5.467246 5.314278 0.989443 0.000000 5.927070 5.892244 4.299840 3.600939 4.599130 4.601741 4.715524 5.567301 4.726505 6.619378 6.479030 2.002339 1.442889 0.000000 5.881767 6.045137 4.147466 3.600621 4.817313 4.905187 4.534998 5.658150 5.118059 6.490766 6.405210 2.372404 2.105820 1.095580 0.000000 6.617861 6.499939 4.893352 3.814366 4.590521 4.333163 5.459945 5.586684 4.808885 7.226871 7.277677 2.376681 2.083359 1.093738 1.792092 0.000000 6.482383 6.419357 5.054165 4.570876 5.536401 5.563495 5.312694 6.528396 5.523304 7.281922 6.898812 2.876054 2.046613 1.090859 1.786079 1.782704 0.000000 3.907418 3.872436 2.868326 3.176998 4.186543 4.714890 2.879041 5.012343 3.944965 4.806394 4.268696 1.927119 1.428104 2.416501 2.696501 3.348152 2.651475 0.000000 3.409021 3.509876 2.857683 3.719346 4.726790 5.420086 2.500666 5.405834 4.415396 4.394051 3.526968 2.845293 2.488687 3.402847 3.506132 4.384922 3.521656 1.067372 0.000000 3.729268 3.525180 3.806386 4.680480 5.380338 6.080537 3.351730 6.063919 4.787995 4.815934 3.641773 3.773624 3.310715 4.363460 4.716645 5.264345 4.272548 2.089776 1.459929 0.000000 2.444210 2.733711 1.947918 3.190927 4.202317 5.037887 1.446996 4.714360 3.967876 3.374792 2.671415 2.862551 2.872662 3.889572 3.842472 4.790934 4.250711 1.685700 1.061004 2.090972 0.000000 3.506362 2.994498 3.697236 4.403611 4.823681 5.515634 3.395417 5.503891 4.071288 4.557272 3.599292 3.635786 3.315157 4.582922 5.077965 5.328894 4.623924 2.415171 2.106994 1.092816 2.436799 0.000000 3.622779 3.568094 4.161014 5.347113 6.058988 6.864311 3.478114 6.607455 5.470293 4.700835 3.219244 4.671989 4.296107 5.306242 5.523512 6.255335 5.210681 2.969404 2.064411 1.089548 2.401496 1.796854 0.000000 4.811134 4.576341 4.708105 5.360116 6.077550 6.647236 4.331510 6.866013 5.487059 5.893510 4.713852 4.150488 3.458538 4.280843 4.746546 5.172780 3.924590 2.413918 2.063418 1.089461 2.967305 1.795068 1.788607 0.000000 4.220846 4.374082 2.316903 0.972924 1.991167 2.361661 3.264627 2.372892 2.855525 4.287449 5.173921 2.325418 3.271746 3.792776 3.570292 3.904368 4.838289 3.790362 4.344065 5.457501 3.803296 5.288447 6.093504 6.102961 0.000000 1.2532506 1.1601795 0.6877738 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= 286 286 286 286 286 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -463.335775018946 -463.429629406538 -0.093854387592 -463.545166428815 -0.115537022277 -463.550193726404 -0.005027297590 -463.551589072526 -0.001395346122 -463.551613939096 -0.000024866570 -463.551623624738 -0.000009685642 -463.551623658364 -0.000000033625 -463.551623687954 -0.000000029590 -463.551623688392 -0.000000000438 -463.551623688472 -0.000000000080 -463.551623688 11 4.616309986942e+02 -1.980527061635e+03 6.024288049503e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=764090171. IVT= 267992 IEndB= 267992 NGot= 2952790016 MDV= 2200519654 LenX= 2200519654 LenY= 2200437417 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT458.800S Tue Jul 4 11:11:02 2023 -10.24890 -10.24424 -10.24332 -1.12445 -1.08659 -1.07497 -1.06534 -0.74885 -0.72974 -0.72310 -0.71981 -0.62330 -0.57559 -0.56510 -0.55335 -0.54876 -0.49855 -0.48433 -0.48211 -0.47962 -0.47530 -0.47218 -0.47181 -0.43667 -0.41152 -0.39791 -0.39064 -0.37758 -0.34490 -0.33846 -0.33616 -0.03186 -0.00716 0.00076 0.00669 0.01309 0.01440 0.02748 0.03640 0.03896 0.04113 0.05239 0.06139 0.06705 0.07776 0.08097 0.08291 0.09619 0.10630 0.11062 0.11772 0.12652 0.13303 0.13549 0.14470 0.14637 0.15251 0.15716 0.16242 0.16781 0.17877 0.18519 0.19123 0.19380 0.19629 0.20352 0.20585 0.21521 0.22574 0.22777 0.23863 0.24575 0.24768 0.25390 0.26650 0.28028 0.29122 0.29880 0.30751 0.31150 0.31921 0.36099 0.37600 0.39654 0.41256 0.41983 0.42343 0.43308 0.43672 0.45561 0.46592 0.48647 0.49805 0.50807 0.51590 0.53544 0.54584 0.55618 0.56526 0.58174 0.58339 0.59057 0.60168 0.60616 0.61260 0.62327 0.64196 0.65093 0.65995 0.66595 0.69251 0.69393 0.71470 0.81842 0.86485 0.87519 0.90973 0.91348 0.92512 0.94832 0.95589 0.97718 0.98639 1.00605 1.00822 1.02546 1.05000 1.05879 1.06714 1.08805 1.13142 1.14409 1.17507 1.17864 1.21667 1.26761 1.30763 1.32766 1.34966 1.40430 1.41184 1.41568 1.42147 1.42538 1.43963 1.45134 1.46505 1.47556 1.49436 1.50058 1.51372 1.51854 1.52485 1.53303 1.54249 1.56311 1.56517 1.57081 1.58186 1.59231 1.61580 1.62340 1.63259 1.63862 1.64632 1.65237 1.67296 1.69118 1.70652 1.75187 1.77316 1.80171 1.81631 1.85132 1.90663 1.95502 1.97510 1.98991 1.99723 2.02533 2.03926 2.06582 2.07624 2.11991 2.12138 2.14102 2.17725 2.19312 2.23667 2.25259 2.31047 2.32692 2.36982 2.38791 2.39182 2.40589 2.42732 2.44055 2.44911 2.46756 2.46946 2.48240 2.48973 2.49260 2.49916 2.50881 2.51572 2.52038 2.55019 2.56398 2.58654 2.61046 2.67795 2.70775 2.73381 2.76495 2.78843 2.80262 2.81184 2.84147 2.86509 2.92700 2.95318 2.98271 3.01940 3.05036 3.09560 3.11948 3.12627 3.15897 3.16526 3.19209 3.20775 3.21754 3.25114 3.34674 3.59477 3.69074 3.71301 3.72650 3.73430 3.75687 3.76070 3.76875 3.78432 3.82809 3.84963 3.87613 3.92022 3.94502 3.96182 3.99286 4.02370 4.96602 4.98788 5.04783 5.12426 5.27664 5.32481 5.37403 5.53975 5.58556 5.60484 5.62294 5.73913 23.86109 23.86569 23.87674 23.88359 49.82715 49.84854 49.85890 49.89748 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 C H H O C H O H H H H H O C H H H H O C H H H H H -0.289842 0.153776 0.400814 -0.526282 -0.264773 0.168700 -0.504384 0.169481 0.163665 0.167719 0.168565 0.426558 -0.574505 -0.265297 0.163630 0.163020 0.166616 0.545266 -0.487361 -0.304014 0.494328 0.179509 0.186007 0.184461 0.314341 1.00000 -0.9180 -1.8096 -0.7171 2.1521 -49.9900 -25.9579 -34.1972 -6.0880 4.1277 0.8741 -13.2750 10.7572 2.5178 -6.0880 4.1277 0.8741 0.3741 -13.1686 4.4944 -7.0682 -7.6754 0.5731 5.5502 -2.8281 -6.8860 -5.2815 -191.8949 -760.2301 -891.6646 -16.7619 -7.1616 -32.8975 35.4807 -0.3364 -4.5649 -171.6906 -215.7261 -293.3976 12.4497 -14.3150 -10.1782 GINC-KIMIK6001 EGARCIA 2023-07-04T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-463.5516237 RMSD=5.618e-09 Dipole=-0.3672128,-0.7224034,-0.2995453 Quadrupole=-9.8696239,7.9977046,1.8719193,-4.5262922,3.0688191,0.6498553 PG=C01 [X(C4H17O4)] 0 0.070253 0.965092 -2.696866 0 -0.999628 0.823414 -2.505294 0 0.697464 -0.359854 -1.331781 0 0.232717 -1.859159 -0.47705 0 -0.905912 -2.555244 -1.039815 0 -1.182381 -3.40748 -0.412623 0 0.866977 0.587884 -1.55583 0 -0.68494 -2.890485 -2.057169 0 -1.723758 -1.833839 -1.059421 0 0.369815 0.376934 -3.569094 0 0.268687 2.021028 -2.887716 0 -0.110578 -1.080758 1.080616 0 -0.246765 -0.420102 1.804484 0 0.558416 -0.785603 2.944669 0 1.621224 -0.835492 2.683429 0 0.225786 -1.75134 3.335786 0 0.404465 -0.01586 3.702144 0 0.09861 0.830725 1.208138 0 0.333104 1.692274 0.623306 0 -0.817947 2.58661 0.54184 0 0.587135 1.308741 -0.33278 0 -1.683832 2.057872 0.135728 0 -0.535271 3.41918 -0.101616 0 -1.022203 2.940887 1.551638 0 0.986248 -2.472424 -0.425308