Gaussian 09 13-Sep-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP Gen SP #p b3lyp gen scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 104.063 1 1 AuxInfo=1/0/N:10,14,18,22,6,1,4,8,3/E:(1,2,3,4)(5,6)(7,8)/CRV:7.3,8.3,9.2/rA:25nCHH2O3HCHO3HCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s4;s6;s1s3;s8;s6;s10;s10;s10;s6;s14;s14;s14;s1;s18;s18;s18;s1;s22;s22;s22;/rC:-1.7278,.6226,5.0339;-2.2987,.8897,4.1414;-.9341,2.7272,4.922;-.4743,3.4887,4.1013;.3616,3.8803,4.4221;-1.4418,4.564,3.7252;-2.3158,3.9863,3.4153;-1.4878,1.957,5.6638;-.9802,1.8519,6.492;-.8576,5.325,2.5493;-1.5945,6.0476,2.1852;.0398,5.879,2.8485;-.6023,4.6437,1.7331;-1.7589,5.4189,4.9409;-2.5165,6.1621,4.6733;-2.1509,4.8104,5.7617;-.8661,5.9537,5.2848;-2.5789,-.1925,5.9903;-2.8565,-1.1367,5.5118;-2.0251,-.4278,6.9067;-3.4924,.3478,6.2538;-.3985,-.0125,4.6599;-.5816,-.9574,4.1387;.1771,.6392,3.9952;.1973,-.2281,5.5544; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-181111.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p b3lyp gen scrf=(solvent=dichloromethane,pcm) nosymm empiricaldisper 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=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 1 12 1 16 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 0 1 0 1 1 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 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= 4.66D-05 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 (5D, 7F) 1 6 10 14 18 22 2 3 5 7 9 11 12 13 15 16 17 19 20 21 23 24 25 4 8 6-311+G(d,p) 0.10000e-02 0.10000e-05 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 25 25 25 1.00e+00 60 F Grimme-D3 -0.0189761327 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 0 104.063 AuxInfo=1/0/N:10,14,18,22,6,1,4,8,3/E:(1,2,3,4)(5,6)(7,8)/CRV:7.3,8.3,9.2/rA:25nCHH2O3HCHO3HCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s4;s6;s1s3;s8;s6;s10;s10;s10;s6;s14;s14;s14;s1;s18;s18;s18;s1;s22;s22;s22;/rC:-1.7278,.6226,5.034;-2.2987,.8897,4.1414;-.9341,2.7272,4.922;-.4743,3.4887,4.1013;.3616,3.8803,4.4221;-1.4418,4.564,3.7251;-2.3158,3.9863,3.4153;-1.4879,1.957,5.6638;-.9802,1.8519,6.492;-.8576,5.325,2.5493;-1.5945,6.0477,2.1852;.0398,5.879,2.8485;-.6023,4.6436,1.7331;-1.7589,5.4189,4.9409;-2.5165,6.1621,4.6733;-2.1509,4.8104,5.7617;-.8661,5.9537,5.2848;-2.579,-.1925,5.9903;-2.8564,-1.1367,5.5118;-2.0251,-.4278,6.9067;-3.4923,.3478,6.2538;-.3985,-.0125,4.6599;-.5816,-.9574,4.1387;.1771,.6392,3.9952;.1973,-.2281,5.5544; 0.000000 1.092644 0.000000 2.252048 2.418250 0.000000 3.264282 3.175675 1.210270 0.000000 3.918254 4.012477 1.805106 0.977275 0.000000 4.162809 3.795778 2.250350 1.494559 2.050752 0.000000 3.778876 3.180646 2.400947 2.027081 2.862392 1.092467 0.000000 1.494931 2.028406 1.204266 2.411408 2.943084 3.249166 3.139971 0.000000 2.048350 2.861712 1.798083 2.941125 3.193643 3.901772 3.975579 0.977009 0.000000 5.389137 4.927806 3.519091 2.434637 2.660988 1.517608 2.160645 4.630444 5.255665 0.000000 6.128957 5.561234 4.353360 3.387391 3.677968 2.143846 2.506526 5.370847 6.044018 1.094488 0.000000 5.960732 5.659820 3.896394 2.747255 2.564091 2.166384 3.074499 5.063834 5.525686 1.096271 1.771835 0.000000 5.322702 4.771785 3.735239 2.637967 2.956798 2.163225 2.489587 4.842859 5.530252 1.093402 1.777666 1.783949 0.000000 4.797279 4.630827 2.815338 2.465872 2.670770 1.519710 2.165631 3.546975 3.966842 2.557573 2.831324 2.797421 3.497002 0.000000 5.606929 5.303650 3.790051 3.412359 3.681432 2.146565 2.521279 4.440969 4.923992 2.822082 2.655888 3.153550 3.822897 1.094468 0.000000 4.271500 4.244902 2.554496 2.704499 2.995354 2.170514 2.492394 2.931030 3.264401 3.501052 3.825206 3.798474 4.319262 1.094403 1.773585 0.000000 5.406100 5.385548 3.247581 2.762271 2.559393 2.166866 3.076885 4.062530 4.277308 2.806862 3.185420 2.600402 3.794809 1.096060 1.772304 1.784747 0.000000 1.517724 2.160597 3.517315 4.642096 5.262522 5.389619 4.915495 2.432551 2.643317 6.726521 7.374790 7.320672 6.739396 5.767276 6.489924 5.026330 6.419301 0.000000 2.144178 2.509065 4.355836 5.390618 6.059234 6.139321 5.561729 3.386333 3.662365 7.384124 8.017113 8.043764 7.264471 6.671349 7.354687 5.994018 7.368002 1.094353 0.000000 2.167749 3.075357 3.883759 5.061070 5.516328 5.948161 5.635496 2.742377 2.541812 7.310600 8.025588 7.778774 7.383144 6.174087 6.975419 5.363318 6.685638 1.096351 1.771923 0.000000 2.162666 2.486120 3.739001 4.858705 5.539591 5.326814 4.762358 2.637339 2.937680 6.740752 7.255615 7.393711 6.873408 5.517679 6.103811 4.685756 6.265986 1.093432 1.777284 1.783453 0.000000 1.520019 2.166438 2.803850 3.546357 3.973504 4.786100 4.606026 2.464476 2.677857 5.757965 6.654348 6.179276 5.503425 5.606271 6.527786 5.248354 6.017090 2.560637 2.833921 2.804768 3.498903 0.000000 2.147555 2.521948 3.783414 4.447630 4.937001 5.603313 5.288776 3.411931 3.686327 6.486204 7.342578 6.984813 6.095860 6.533565 7.397113 6.193906 7.011320 2.828994 2.663190 3.166456 3.827514 1.094530 0.000000 2.169811 2.492710 2.540327 2.924974 3.274316 4.254140 4.213509 2.700563 3.007284 5.011724 5.972092 5.365546 4.664769 5.242905 6.182020 5.093002 5.567348 3.502601 3.828391 3.803349 4.318705 1.094495 1.773558 0.000000 2.168116 3.078306 3.226999 4.046881 4.264752 5.384869 5.352780 2.761570 2.567434 6.401543 7.344862 6.681559 6.243045 6.007630 6.998234 5.562624 6.278388 2.810519 3.186385 2.609189 3.799267 1.096200 1.772832 1.784314 0.000000 3.5443541 0.7273186 0.6580760 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 -389.001276844202 -389.137865905748 -0.136589061547 -389.297246063320 -0.159380157571 -389.298579347448 -0.001333284129 -389.299184308662 -0.000604961213 -389.299214452712 -0.000030144050 -389.299215661612 -0.000001208900 -389.299215767950 -0.000000106338 -389.299215769699 -0.000000001749 -389.299215770166 -0.000000000467 -389.299215770182 -0.000000000016 -389.299215770 11 3.874384339063e+02 -1.740524347875e+03 5.412368731185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=764093603. IVT= 271424 IEndB= 271424 NGot= 5502926848 MDV= 4750653054 LenX= 4750653054 LenY= 4750570817 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. PT560S 2023-09-13T13:44:13.000 -10.19366 -10.19214 -10.19173 -1.13444 -1.10494 -0.82658 -0.82271 -0.72848 -0.72704 -0.66525 -0.65832 -0.63731 -0.54016 -0.53573 -0.52605 -0.50144 -0.48006 -0.46854 -0.46528 -0.43073 -0.42358 -0.42121 -0.41059 -0.40522 -0.39836 -0.38678 -0.37941 -0.37223 -0.36239 -0.02998 -0.00149 -0.00114 0.00646 0.01803 0.02329 0.02661 0.03413 0.03805 0.04491 0.04810 0.05363 0.05957 0.06122 0.06927 0.07228 0.08323 0.09129 0.09432 0.09922 0.10197 0.11472 0.11644 0.12157 0.12520 0.13274 0.13994 0.14670 0.15493 0.16049 0.17028 0.18125 0.18828 0.19627 0.19782 0.20340 0.20363 0.21042 0.21536 0.21827 0.22323 0.23490 0.23842 0.24552 0.24850 0.25345 0.25534 0.26250 0.28771 0.29235 0.29376 0.30033 0.31429 0.34595 0.36203 0.37380 0.37728 0.41625 0.42327 0.45219 0.45411 0.46030 0.47226 0.48639 0.48957 0.50278 0.50347 0.51789 0.52463 0.55846 0.57108 0.58164 0.58247 0.59061 0.59521 0.60423 0.61737 0.62157 0.62357 0.64039 0.64570 0.64898 0.66027 0.66908 0.69742 0.69770 0.71002 0.71439 0.71651 0.72908 0.84800 0.86313 0.88968 0.89123 0.89532 0.92539 0.94470 0.94990 0.96296 0.98390 1.01180 1.06752 1.09124 1.12851 1.13986 1.15718 1.17729 1.17998 1.21368 1.29775 1.30431 1.33284 1.37442 1.41927 1.42836 1.43009 1.43164 1.43827 1.46833 1.47126 1.48619 1.49205 1.51458 1.51991 1.52573 1.53066 1.53513 1.54509 1.55719 1.57533 1.58612 1.59032 1.59058 1.61898 1.62148 1.63755 1.64583 1.67141 1.68172 1.69647 1.71608 1.74628 1.75732 1.77577 1.78724 1.80623 1.85081 1.85373 1.86280 1.87661 1.94476 1.95167 1.95348 1.98641 2.00410 2.02301 2.02677 2.06095 2.08138 2.08834 2.09769 2.14418 2.15813 2.21421 2.23066 2.26434 2.27915 2.32024 2.32639 2.36437 2.37546 2.40968 2.41077 2.44617 2.45753 2.46197 2.46388 2.47642 2.49196 2.51504 2.52666 2.53297 2.53674 2.53831 2.54476 2.57910 2.60298 2.62278 2.63170 2.64890 2.65861 2.67886 2.69208 2.70151 2.73642 2.77081 2.78273 2.81656 2.84502 2.86513 2.89431 2.89492 2.90824 2.99306 3.06689 3.07122 3.08599 3.11547 3.14717 3.22446 3.31735 3.37035 3.39750 3.63380 3.70221 3.74186 3.74272 3.76191 3.76758 3.80284 3.80591 3.80693 3.81219 3.84552 3.87734 3.93315 4.09199 4.10656 4.25222 4.26909 5.03787 5.10531 5.28516 5.47595 5.49086 5.82497 23.72953 23.73669 23.91664 23.91827 23.93685 23.93885 49.82740 49.85608 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 H C H O H C H H H C H H H C H H H C H H H -0.078864 0.197614 0.634967 -0.377017 0.312698 -0.080536 0.196467 -0.376368 0.313418 -0.479535 0.174710 0.156612 0.164006 -0.379473 0.173855 0.160291 0.159233 -0.482711 0.175272 0.157038 0.164285 -0.379526 0.173970 0.160160 0.159437 1.00000 -4.5725 13.0697 23.6490 27.4044 -41.7524 6.1408 72.0481 -9.5986 -20.8103 57.4336 -53.8979 -6.0047 59.9027 -9.5986 -20.8103 57.4336 187.5522 -139.1955 -29.1744 18.2903 -112.8233 -193.6247 -33.6199 134.1808 0.4780 -33.8729 -767.8221 -2548.0643 -3049.7599 456.6980 936.9735 226.0223 -556.2168 479.2524 -268.2667 -654.1894 -1100.1045 -777.0621 -457.9843 166.2804 34.8610 GINC-KIMIK6011 ACATAFFO 2023-09-13T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-389.2992158 RMSD=3.502e-09 Dipole=0.6855497,0.1304671,0.6016928 Quadrupole=-40.0717928,-4.4643624,44.5361551,-7.1363404,-15.4719225,42.7004545 PG=C01 [X(C6H17O2)] 0 -1.727807 0.622633 5.033952 0 -2.298657 0.889674 4.141377 0 -0.934051 2.727184 4.921979 0 -0.474336 3.488744 4.101344 0 0.361626 3.880336 4.422108 0 -1.441831 4.563981 3.725146 0 -2.315763 3.986291 3.415305 0 -1.487852 1.956982 5.663835 0 -0.980188 1.851878 6.491951 0 -0.857561 5.324955 2.549272 0 -1.594479 6.047654 2.185182 0 0.039848 5.878993 2.848453 0 -0.602279 4.643647 1.733075 0 -1.758905 5.418909 4.94091 0 -2.516475 6.162088 4.673268 0 -2.150862 4.810361 5.761737 0 -0.866116 5.95372 5.284789 0 -2.578953 -0.192487 5.990307 0 -2.856449 -1.136732 5.511761 0 -2.025095 -0.427799 6.906743 0 -3.492345 0.347781 6.253782 0 -0.398489 -0.012533 4.659872 0 -0.581566 -0.957436 4.138684 0 0.177126 0.639218 3.995186 0 0.19733 -0.228071 5.55441