Gaussian 09 21-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 28 28 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 191.5921 1 1 AuxInfo=1/0/N:15,19,4,23,25,3,12,9,7,8,14,1,2,27/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3/rA:28nC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHC3HC3HClH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;s3s4;s23;s1s4;s25;s8;s8;/rC:.3247,-1.5112,-.728;-.8308,-1.0303,-.0125;-1.5964,-1.9081,.8294;-.1689,-3.7156,.1453;-2.4422,-1.5044,1.3748;.0998,-4.7659,.2069;-1.2463,.2561,-.1675;-1.964,1.332,-.3201;1.1773,-.5321,-1.5034;.7608,-.4691,-2.5181;2.1799,-.9605,-1.6151;1.2397,.8709,-.9201;.9047,1.6728,-1.572;1.7603,1.1981,.2859;2.2996,.1884,1.262;3.3659,.3782,1.4429;1.7966,.2893,2.2325;2.1976,-.8462,.928;1.8537,2.6323,.7353;1.3031,2.784,1.6722;2.9014,2.8904,.9402;1.4627,3.3279,-.0116;-1.2698,-3.2457,.8853;-1.8466,-3.929,1.4982;.6175,-2.8612,-.6452;1.4827,-3.2587,-1.1657;-1.5879,2.874,.3608;-2.8543,1.2944,-.9473; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-147427.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p b3lyp 6-311+G(d,p) scrf=(solvent=dichloromethane,pcm) nosymm 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 26 27 28 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 12 1 12 1 35 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 34.9688527 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 0 1 0 1 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 28 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= 400 RedAO= T EigKep= 1.66D-06 NBF= 400 NBsUse= 398 1.00D-06 EigRej= 8.51D-07 NBFU= 398 Grimme-D3 -0.0282598565 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 0 0 0 191.5921 AuxInfo=1/0/N:15,19,4,23,25,3,12,9,7,8,14,1,2,27/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.3/rA:28nC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHC3HC3HClH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;s3s4;s23;s1s4;s25;s8;s8;/rC:.3247,-1.5112,-.728;-.8308,-1.0303,-.0125;-1.5964,-1.9081,.8294;-.1689,-3.7156,.1453;-2.4422,-1.5044,1.3748;.0999,-4.7659,.2069;-1.2463,.2561,-.1675;-1.964,1.332,-.3201;1.1773,-.5321,-1.5034;.7608,-.4691,-2.5181;2.1799,-.9605,-1.6151;1.2398,.8709,-.9201;.9047,1.6728,-1.572;1.7603,1.1981,.2859;2.2996,.1884,1.262;3.3659,.3782,1.4429;1.7966,.2893,2.2325;2.1976,-.8462,.928;1.8537,2.6323,.7353;1.3031,2.784,1.6722;2.9014,2.8904,.9402;1.4627,3.3279,-.0116;-1.2698,-3.2457,.8853;-1.8467,-3.929,1.4982;.6174,-2.8612,-.6452;1.4827,-3.2587,-1.1657;-1.5879,2.874,.3608;-2.8543,1.2944,-.9473; 0.000000 1.441665 0.000000 2.504747 1.437171 0.000000 2.421967 2.770211 2.402718 0.000000 3.475246 2.178491 1.084284 3.401297 0.000000 3.393827 3.856083 3.381172 1.085903 4.296915 0.000000 2.430144 1.360702 2.408324 4.127152 2.628318 5.212811 0.000000 3.672621 2.638033 3.457538 5.377503 3.338646 6.459273 1.302272 0.000000 1.512179 2.550174 3.876682 3.829511 4.725437 4.691598 2.877478 3.839636 0.000000 2.116763 3.021005 4.339720 4.300983 5.146422 5.130874 3.174899 3.936947 1.098688 0.000000 2.128870 3.411407 4.597205 4.025751 5.531641 4.703982 3.913442 4.909671 1.096053 1.752453 0.000000 2.558978 2.953831 4.339003 4.914799 4.946184 5.860277 2.669221 3.291883 1.520722 2.139773 2.172791 0.000000 3.344666 3.570858 4.984523 5.756520 5.475421 6.728316 2.933731 3.148478 2.222818 2.345972 2.926212 1.086493 0.000000 3.229404 3.430464 4.605548 5.280731 5.113687 6.191333 3.183124 3.775616 2.556373 3.411857 2.906768 1.353622 2.099794 0.000000 3.278624 3.592874 4.445390 4.752092 5.036150 5.522476 3.823792 4.689251 3.070264 4.134001 3.100358 2.520034 3.490140 1.504384 0.000000 4.187128 4.659857 5.498066 5.562266 6.106004 6.217503 4.886797 5.694369 3.781477 4.816046 3.542585 3.216645 4.101601 2.142176 1.098101 0.000000 3.764689 3.699179 4.278968 4.925347 4.681886 5.704132 3.875541 4.663122 3.874943 4.921010 4.063590 3.253735 4.145336 2.148602 1.097709 1.759072 0.000000 2.587033 3.176425 3.941098 3.800901 4.707518 4.503865 3.778356 4.860214 2.655507 3.752720 2.545740 2.698405 3.777247 2.186965 1.091991 1.768979 1.775347 0.000000 4.652677 4.602145 5.703248 6.688425 5.997978 7.621588 4.008861 4.168833 3.934800 4.625718 4.305665 2.493910 2.672934 1.505857 2.539439 2.805043 2.781097 3.500773 0.000000 5.016692 4.684055 5.579740 6.836950 5.701443 7.784390 4.034112 4.092860 4.593156 5.332481 5.059300 3.222403 3.452277 2.155472 2.810394 3.177356 2.604054 3.812165 1.097258 0.000000 5.366207 5.496178 6.577814 7.327896 6.932282 8.185679 5.036799 5.261988 4.545039 5.275232 4.677551 3.209369 3.432240 2.143396 2.786811 2.603723 3.107442 3.802318 1.098283 1.761092 0.000000 5.022498 4.924840 6.122202 7.231784 6.365667 8.210714 4.098661 3.977572 4.148146 4.603538 4.634278 2.629113 2.342132 2.171025 3.489858 3.799802 3.792189 4.341273 1.092983 1.776623 1.779643 0.000000 2.855487 2.430372 1.378020 1.407314 2.155436 2.155826 3.656690 4.784348 4.365509 4.839060 4.834751 5.148121 5.912605 5.411812 4.967459 5.910492 4.869661 4.216931 6.658012 6.602754 7.419768 7.175194 0.000000 3.939094 3.422944 2.143358 2.165780 2.499691 2.481294 4.544216 5.567589 5.449066 5.907681 5.892160 6.197758 6.955331 6.384846 5.848073 6.762110 5.621918 5.117092 7.571303 7.417257 8.328180 8.117516 1.084086 0.000000 1.383912 2.418689 2.825609 1.404700 3.909270 2.149836 3.663286 4.934852 2.544547 3.041570 2.644769 3.793590 4.636748 4.318656 3.970808 4.733722 4.426836 3.005350 5.797620 6.140766 6.388322 6.278663 2.460079 3.435952 0.000000 2.141608 3.412942 3.909704 2.157631 4.993635 2.463332 4.560501 5.802556 2.764347 3.183179 2.443296 4.143998 4.981914 4.695410 4.294607 4.855738 4.922822 3.273329 6.201191 6.678336 6.652706 6.687014 3.432696 4.316269 1.085197 0.000000 4.906502 3.994531 4.805026 6.744167 4.574798 7.825699 2.692443 1.727116 4.766926 4.998092 5.727544 3.694449 3.375180 3.744972 4.810139 5.651591 4.651748 5.337836 3.470346 3.175822 4.526533 3.106591 6.150372 6.902301 6.226468 7.026354 0.000000 4.245606 3.220648 3.872260 5.788356 3.659902 6.840072 2.066833 1.089709 4.460848 4.318124 5.556467 4.116001 3.829350 4.777494 5.715507 6.726345 5.722919 5.798379 5.175557 5.134684 6.264008 4.862882 5.145951 5.854835 5.423416 6.291924 2.410454 0.000000 0.8755800 0.4549804 0.3515627 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= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -963.573390068347 -963.716886911669 -0.143496843323 -963.885203008908 -0.168316097239 -963.902360651352 -0.017157642444 -963.908732762329 -0.006372110977 -963.909437614494 -0.000704852165 -963.909535616499 -0.000098002005 -963.909537431716 -0.000001815217 -963.909538770839 -0.000001339123 -963.909538903852 -0.000000133013 -963.909538919626 -0.000000015773 -963.909538923449 -0.000000003824 -963.909538923855 -0.000000000406 -963.909538923942 -0.000000000087 -963.909538923986 -0.000000000044 -963.909538923952 0.000000000035 -963.909538923973 -0.000000000021 -963.909538923997 -0.000000000024 -963.909538924 18 9.602848869025e+02 -4.115596365918e+03 1.255650435048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3252340138. IVT= 543558 IEndB= 543558 NGot= 5502926848 MDV= 2286323191 LenX= 2286323191 LenY= 2286151354 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= 80200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT2875.100S 2023-07-21T17:07:44.000 -10.25632 -10.25602 -10.23302 -10.23292 -10.22011 -10.21988 -10.20368 -10.18810 -10.18293 -9.52136 -7.28690 -7.27598 -7.27513 -0.94522 -0.92710 -0.86277 -0.85188 -0.82682 -0.79175 -0.76436 -0.71820 -0.70677 -0.68111 -0.65166 -0.60613 -0.57074 -0.55173 -0.53988 -0.52532 -0.51213 -0.50353 -0.48963 -0.47735 -0.46389 -0.45368 -0.44414 -0.43116 -0.42294 -0.41711 -0.40772 -0.40522 -0.39470 -0.38928 -0.36742 -0.35937 -0.35104 -0.32498 -0.31345 -0.26881 -0.18572 -0.07785 -0.06594 -0.04760 -0.02237 -0.01731 -0.00533 0.00070 0.00415 0.01113 0.02159 0.02625 0.02784 0.03240 0.03585 0.04450 0.04738 0.05067 0.05867 0.06177 0.06600 0.06882 0.07965 0.08222 0.08363 0.08804 0.09198 0.09760 0.09944 0.10299 0.10946 0.11618 0.11892 0.12179 0.12942 0.13275 0.13941 0.14057 0.14555 0.14928 0.15036 0.15877 0.16043 0.16198 0.16514 0.17196 0.17386 0.17876 0.18156 0.18432 0.19222 0.19245 0.19386 0.19780 0.20030 0.20287 0.20669 0.21083 0.21457 0.22114 0.22410 0.22524 0.23107 0.23368 0.23550 0.23878 0.24142 0.24686 0.25367 0.25956 0.26736 0.27253 0.27816 0.28465 0.28603 0.28886 0.29422 0.29877 0.30983 0.31947 0.32301 0.33911 0.34216 0.36497 0.37315 0.40182 0.41449 0.42237 0.42487 0.44411 0.45026 0.45821 0.46938 0.47077 0.48642 0.49252 0.49434 0.51089 0.51417 0.51867 0.52354 0.52771 0.54984 0.55463 0.55967 0.56606 0.57257 0.57420 0.57919 0.58781 0.59522 0.59969 0.60947 0.61964 0.62311 0.63370 0.65007 0.65138 0.65729 0.66185 0.66520 0.66955 0.67483 0.67753 0.68051 0.69281 0.69293 0.69920 0.70700 0.71523 0.73487 0.74058 0.74561 0.75331 0.76312 0.77087 0.79167 0.79493 0.80268 0.80517 0.82011 0.83007 0.84188 0.84961 0.85337 0.87283 0.88280 0.89683 0.89968 0.91311 0.91615 0.92473 0.93840 0.96175 0.96361 0.98328 0.98800 0.99615 1.00682 1.02006 1.04260 1.05371 1.06523 1.07334 1.08746 1.10979 1.12313 1.14838 1.17873 1.20798 1.24044 1.25859 1.27822 1.31319 1.31893 1.34998 1.36353 1.37604 1.38765 1.39592 1.41334 1.43587 1.43928 1.44999 1.45211 1.46347 1.46823 1.49580 1.51173 1.52439 1.53088 1.54339 1.55455 1.57723 1.58128 1.59002 1.59408 1.60873 1.62265 1.63143 1.64675 1.65302 1.66266 1.67838 1.68735 1.70028 1.70951 1.71341 1.73656 1.74587 1.75513 1.77193 1.78453 1.79425 1.80636 1.83270 1.85204 1.85457 1.86647 1.87214 1.87801 1.90244 1.90699 1.92160 1.93050 1.93797 1.94026 1.97631 1.99348 2.00563 2.01696 2.03938 2.04646 2.05687 2.11462 2.12342 2.13294 2.14308 2.16703 2.19926 2.22072 2.24292 2.25433 2.27327 2.29307 2.31276 2.33202 2.35277 2.36388 2.37196 2.37651 2.39727 2.42972 2.44627 2.45808 2.46877 2.49201 2.50104 2.51718 2.52076 2.53489 2.54702 2.57302 2.58080 2.58729 2.60654 2.61063 2.62162 2.63367 2.65089 2.65436 2.66330 2.68469 2.69229 2.69934 2.72034 2.74157 2.75227 2.76031 2.77115 2.78734 2.80389 2.82406 2.84299 2.85446 2.86908 2.88442 2.89576 2.90248 2.91255 2.93934 2.96044 2.96709 3.01834 3.06895 3.07562 3.10386 3.12937 3.17045 3.19944 3.24744 3.26637 3.30074 3.31954 3.39374 3.39821 3.48120 3.49531 3.54069 3.60966 3.64849 3.74338 3.76761 3.79596 3.81428 3.82707 3.85090 3.96792 3.99442 4.02323 4.10558 4.20056 4.24521 4.27776 4.42853 4.74962 9.73820 23.44133 23.66162 23.68771 23.82906 23.87546 23.89329 23.91805 23.94536 23.96835 24.04511 24.11135 24.18283 24.50722 25.85648 26.06001 26.39299 215.72600 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 C C C C H H C C C H H C H C C H H H C H H H C H C H Cl H 0.089906 0.109252 -0.237032 -0.171906 0.186692 0.192604 0.969496 -0.822652 -0.968510 0.216076 0.198734 0.278872 0.159505 0.365777 -0.758710 0.179464 0.173276 0.168246 -0.512647 0.177466 0.164152 0.156790 -0.196394 0.183377 -0.026152 0.173708 0.275456 0.275156 1.00000 -1.7895 -5.2360 -0.3666 5.5455 -71.0565 -56.2892 -81.8114 1.0894 -1.1565 -1.8741 -1.3375 13.4299 -12.0924 1.0894 -1.1565 -1.8741 -15.2873 -73.9682 -21.5156 -2.5942 4.8147 -2.2937 -1.0426 5.0025 8.0944 21.3032 -1184.6535 -2056.8941 -450.7754 -40.6649 37.9736 -18.7765 -80.3445 8.1018 -44.8878 -600.0879 -269.7521 -489.8616 -28.9697 -35.2701 -7.5302 GINC-KIMIK6013 EGARCIA 2023-07-21T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-963.9095389 RMSD=6.013e-09 Dipole=-0.6606547,-1.987252,-0.2773526 Quadrupole=-0.9943788,9.984771,-8.9903922,0.8099623,-0.8598081,-1.3933411 PG=C01 [X(C13H14Cl1)] 0 0.324672 -1.511187 -0.728044 0 -0.830776 -1.030275 -0.01246 0 -1.596442 -1.908071 0.829377 0 -0.168941 -3.715636 0.14527 0 -2.442189 -1.504408 1.374757 0 0.099853 -4.76594 0.20689 0 -1.246297 0.256126 -0.167455 0 -1.963978 1.332018 -0.320105 0 1.177282 -0.532136 -1.503415 0 0.760786 -0.469052 -2.51814 0 2.179946 -0.960537 -1.615079 0 1.239751 0.870856 -0.920058 0 0.904729 1.672842 -1.572013 0 1.760283 1.198064 0.285875 0 2.299592 0.188405 1.262044 0 3.36594 0.378219 1.442871 0 1.796566 0.289281 2.232484 0 2.197636 -0.846238 0.928032 0 1.853709 2.632263 0.735263 0 1.303134 2.784012 1.67218 0 2.901373 2.890368 0.94022 0 1.462717 3.327928 -0.011589 0 -1.269849 -3.245661 0.885309 0 -1.846651 -3.928981 1.498184 0 0.617446 -2.861233 -0.645156 0 1.482739 -3.258715 -1.165664 0 -1.587893 2.874046 0.360805 0 -2.854313 1.294371 -0.947283