Gaussian 09 30-Jan-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP SP #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 236.04309999999998 0 1 AuxInfo=1/0/N:14,17,4,21,23,3,8,25,13,1,2,11,7,27/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3/rA:27nC3C3C3C3HHC3CHHCHC3C3HHCHHHC3HC3HC3HBr/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s13;s17;s17;s17;s3s4;s21;s1s4;s23;s7;s25;s25;/rC:.5483,-2.1141,-.5497;-.6003,-1.5076,-.0139;-1.6391,-2.2868,.5104;-.3665,-4.2815,-.0386;-2.5239,-1.8215,.936;-.2807,-5.3647,-.0393;-.4723,-.045,-.1097;1.5107,-1.0799,-1.0832;1.5156,-1.0897,-2.1806;2.5403,-1.2629,-.7584;.9522,.2811,-.5417;.9301,1.0288,-1.3433;1.8374,.8223,.5776;1.5607,.6612,1.8748;2.2366,1.0278,2.6434;.6516,.1745,2.2153;3.0839,1.5242,.0984;2.8201,2.4251,-.4726;3.7297,1.8215,.9303;3.668,.8859,-.578;-1.5142,-3.6761,.4934;-2.3093,-4.2935,.9021;.6698,-3.5024,-.563;1.5586,-3.9743,-.9743;-1.4586,.8275,.1235;-2.4652,.5495,.4105;-1.2372,2.7275,-.0228; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28956.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldis 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=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 12 12 12 12 1 1 12 12 1 1 12 1 12 12 1 1 12 1 1 1 12 1 12 1 12 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 0 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 0 1 1 1 0 1 0 1 0 1 3 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) 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. (5D, 7F) 1 2 3 4 7 8 11 13 14 17 21 23 25 5 6 9 10 12 15 16 18 19 20 22 24 26 6-311+G(d,p) 27 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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 27 27 27 1.00e+00 60 F Grimme-D3 -0.0275610418 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 0 236.04309999999998 AuxInfo=1/0/N:14,17,4,21,23,3,8,25,13,1,2,11,7,27/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3/rA:27nC3C3C3C3HHC3CHHCHC3C3HHCHHHC3HC3HC3HBr/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s13;s17;s17;s17;s3s4;s21;s1s4;s23;s7;s25;s25;/rC:.5483,-2.1141,-.5497;-.6003,-1.5076,-.0139;-1.6391,-2.2868,.5104;-.3665,-4.2815,-.0386;-2.5239,-1.8214,.936;-.2807,-5.3647,-.0393;-.4723,-.045,-.1097;1.5107,-1.0799,-1.0832;1.5157,-1.0897,-2.1806;2.5403,-1.2629,-.7584;.9522,.2811,-.5417;.9301,1.0288,-1.3433;1.8374,.8223,.5776;1.5607,.6612,1.8748;2.2366,1.0278,2.6434;.6516,.1745,2.2153;3.0839,1.5242,.0984;2.8201,2.4251,-.4726;3.7297,1.8215,.9303;3.668,.8859,-.578;-1.5142,-3.6761,.4934;-2.3093,-4.2935,.9021;.6698,-3.5024,-.563;1.5586,-3.9743,-.9743;-1.4586,.8275,.1235;-2.4652,.5495,.4105;-1.2372,2.7275,-.0228; 0.000000 1.405048 0.000000 2.436825 1.400358 0.000000 2.407347 2.783777 2.428922 0.000000 3.425133 2.168223 1.086593 3.414125 0.000000 3.393164 3.870318 3.408905 1.086577 4.305547 0.000000 2.348686 1.471307 2.602169 4.238342 2.908321 5.323524 0.000000 1.510120 2.404710 3.730559 3.855495 4.572232 4.760014 2.439449 0.000000 2.155267 3.057226 4.315878 4.279941 5.154334 5.107560 3.054837 1.097468 0.000000 2.176313 3.236921 4.486148 4.251974 5.369332 5.029865 3.313589 1.095034 1.761405 0.000000 2.429075 2.426637 3.796829 4.775896 4.322987 5.800612 1.523919 1.567622 2.209651 2.225512 0.000000 3.263941 3.246947 4.585798 5.619762 5.024857 6.636417 2.154408 2.202542 2.352016 2.861201 1.096320 0.000000 3.399289 3.423571 4.664419 5.593294 5.112643 6.568475 2.561159 2.546263 3.371532 2.574298 1.526247 2.134420 0.000000 3.821709 3.597316 4.559651 5.639556 4.871200 6.585194 2.927467 3.432766 4.417507 3.405264 2.520804 3.299833 1.336143 0.000000 4.787234 4.640845 5.527839 6.492842 5.804830 7.375395 4.008575 4.342428 5.317370 4.112367 3.514551 4.195264 2.113958 1.087190 0.000000 3.590780 3.060423 3.769890 5.096310 3.962904 6.052667 2.591717 3.632032 4.654981 3.804773 2.775405 3.670219 2.123101 1.085841 1.850277 0.000000 4.481812 4.772595 6.082723 6.754950 6.583490 7.667818 3.892574 3.263817 3.806018 2.966064 2.549292 2.638651 1.508638 2.494145 2.727846 3.495514 0.000000 5.076601 5.232219 6.561448 7.437798 6.969669 8.395421 4.131991 3.791128 4.119826 3.709638 2.844382 2.505983 2.153560 3.195037 3.464439 4.122161 1.098745 0.000000 5.272603 5.542825 6.773288 7.413688 7.237290 8.286323 4.714015 4.170843 4.801502 3.712078 3.500516 3.692535 2.168711 2.634986 2.407042 3.719950 1.094273 1.777562 0.000000 4.328219 4.926013 6.278183 6.577937 6.925470 7.412910 4.269454 2.962026 3.332264 2.433393 2.782552 2.846450 2.165792 3.241595 3.527924 4.172183 1.098304 1.760521 1.775958 0.000000 2.789566 2.407218 1.394973 1.402474 2.157540 2.157958 3.825395 4.286707 4.797898 4.881583 4.776418 5.611014 5.610321 5.493164 6.388850 4.741613 6.952794 7.546131 7.610008 6.986763 0.000000 3.875967 3.394237 2.151656 2.158602 2.481619 2.479660 4.737916 5.372231 5.864954 5.954878 5.800808 6.622839 6.593308 6.361719 7.212030 5.518592 7.973572 8.563909 8.594341 8.046415 1.086453 0.000000 1.393646 2.427703 2.821475 1.398478 3.908009 2.155365 3.669227 2.616528 3.025442 2.924460 3.794103 4.605221 4.622466 4.906317 5.766990 4.608578 5.615338 6.306154 6.319515 5.314741 2.432306 3.412796 0.000000 2.158957 3.415748 3.908539 2.162295 4.995061 2.487980 4.506755 2.896824 3.126963 2.891731 4.320085 5.055849 5.049071 5.441032 6.210284 5.311164 5.806089 6.541835 6.475475 5.312993 3.418341 4.310770 1.087070 0.000000 3.624082 2.491675 3.143420 5.226912 2.968521 6.305299 1.337343 3.729741 4.222652 4.597697 2.559913 2.810290 3.327174 3.494401 4.477132 3.042216 4.595640 4.605971 5.343869 5.174726 4.519075 5.249278 4.873338 5.776287 0.000000 4.134958 2.808859 2.955814 5.286243 2.429173 6.320707 2.143758 4.549037 5.024748 5.450344 3.557755 3.851431 4.314507 4.285355 5.227017 3.621106 5.642654 5.677356 6.345429 6.221480 4.332012 4.870389 5.214749 6.210687 1.083022 0.000000 5.187207 4.282778 5.058548 7.062871 4.823684 8.148512 2.877444 4.813719 5.177418 5.543850 3.323836 3.053958 3.666618 3.962212 4.697395 3.885181 4.487143 4.093380 5.138035 5.268924 6.430307 7.162380 6.537609 7.323642 1.918436 2.537614 0.000000 0.8366081 0.3345395 0.2638727 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= 390 390 390 390 390 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -516.104847888052 -516.287231359294 -0.182383471242 -516.504849645325 -0.217618286031 -516.509698855297 -0.004849209972 -516.514584123763 -0.004885268466 -516.514760221498 -0.000176097735 -516.514789011824 -0.000028790326 -516.514789896169 -0.000000884345 -516.514790105076 -0.000000208907 -516.514790120914 -0.000000015838 -516.514790123046 -0.000000002132 -516.514790123226 -0.000000000179 -516.514790123170 0.000000000055 -516.514790123203 -0.000000000033 -516.514790123160 0.000000000043 -516.514790123276 -0.000000000116 -516.514790123213 0.000000000063 -516.514790123 17 5.050946770916e+02 -2.808282519483e+03 9.786456182509e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2569135992. IVT= 487413 IEndB= 487413 NGot= 5502926848 MDV= 2963908805 LenX= 2963908805 LenY= 2963755483 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= 71253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT2045.600S 2024-01-30T12:10:25.000 -10.18907 -10.18620 -10.18476 -10.18366 -10.18347 -10.18291 -10.16782 -10.15870 -0.89307 -0.84384 -0.81349 -0.79052 -0.76924 -0.72507 -0.72015 -0.68941 -0.64778 -0.62897 -0.58968 -0.56001 -0.52974 -0.50822 -0.48094 -0.47952 -0.47235 -0.44469 -0.44050 -0.43541 -0.42039 -0.40995 -0.40087 -0.38079 -0.37785 -0.37351 -0.36747 -0.35508 -0.34718 -0.33829 -0.33187 -0.29475 -0.29131 -0.26145 -0.25529 -0.22805 -0.05447 -0.02286 -0.00824 -0.00343 0.00412 0.01409 0.01854 0.02585 0.03066 0.03324 0.03906 0.04163 0.04796 0.05547 0.05703 0.06377 0.06749 0.07609 0.07930 0.08388 0.08579 0.09545 0.10112 0.10175 0.11578 0.11651 0.12038 0.12536 0.13101 0.13611 0.14221 0.14593 0.14825 0.15132 0.15727 0.15830 0.16381 0.16717 0.17423 0.17723 0.17948 0.18440 0.18796 0.18976 0.19126 0.19564 0.20177 0.20526 0.21519 0.21846 0.22112 0.22450 0.22750 0.22903 0.23457 0.23571 0.24274 0.24810 0.25675 0.25817 0.26068 0.26502 0.26976 0.27303 0.27528 0.28516 0.29156 0.30138 0.30635 0.31376 0.32408 0.32933 0.33942 0.34009 0.34594 0.36082 0.37130 0.38531 0.39044 0.40404 0.41599 0.44424 0.45757 0.47569 0.48105 0.49666 0.50189 0.50873 0.51498 0.52584 0.52971 0.53637 0.54413 0.55359 0.55489 0.55985 0.56913 0.58168 0.58587 0.59464 0.59648 0.60470 0.61187 0.62129 0.62717 0.63220 0.63530 0.63773 0.65270 0.65479 0.65830 0.67192 0.67510 0.68109 0.68386 0.68911 0.69157 0.69507 0.70270 0.70880 0.71478 0.71882 0.72207 0.72790 0.73517 0.76019 0.76161 0.77200 0.78644 0.79514 0.80919 0.82519 0.82959 0.83247 0.83873 0.85273 0.86533 0.87870 0.89425 0.90068 0.90872 0.91642 0.92474 0.93363 0.94641 0.96039 0.98058 1.00220 1.01058 1.01626 1.02890 1.04563 1.05602 1.06766 1.08231 1.09765 1.10292 1.11907 1.12900 1.17238 1.20640 1.25338 1.27357 1.30427 1.30700 1.32338 1.35662 1.37195 1.40038 1.40678 1.44370 1.44718 1.46431 1.47223 1.49158 1.49764 1.50783 1.51050 1.53925 1.54383 1.55068 1.56603 1.56959 1.57599 1.57807 1.60381 1.61885 1.62356 1.63402 1.64307 1.65296 1.66098 1.67476 1.68941 1.70371 1.71968 1.72148 1.73690 1.75778 1.76534 1.78422 1.79034 1.80096 1.82116 1.84338 1.84785 1.86151 1.87111 1.89151 1.90703 1.91540 1.92975 1.93915 1.95363 1.95738 1.97005 1.98450 2.00766 2.01752 2.02715 2.04407 2.06400 2.08268 2.08286 2.11869 2.14325 2.16303 2.17877 2.19420 2.20353 2.21175 2.26067 2.26822 2.29074 2.31252 2.34359 2.35473 2.37731 2.37898 2.40173 2.42311 2.42966 2.47286 2.47622 2.49858 2.53288 2.54454 2.55596 2.57002 2.58604 2.62760 2.62972 2.65945 2.66329 2.66803 2.68559 2.69696 2.71126 2.72124 2.73853 2.74780 2.75087 2.77029 2.77913 2.78304 2.80022 2.80925 2.81473 2.83118 2.84063 2.86933 2.89326 2.90028 2.91330 2.93117 2.95059 2.95904 2.98120 2.99024 3.05969 3.08473 3.09295 3.10738 3.14153 3.18865 3.22311 3.23999 3.30286 3.36545 3.37060 3.40380 3.43216 3.52041 3.58018 3.60046 3.64514 3.69416 3.75727 3.77033 3.78838 3.83150 3.84967 4.02261 4.03512 4.12580 4.15732 4.21090 4.28484 4.34103 4.38920 4.51644 4.83895 20.35612 23.54061 23.71690 23.76142 23.86089 23.91982 23.95212 23.95856 23.97701 24.06147 24.08559 24.16971 24.20987 24.25905 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 C C C C H H C C H H C H C C H H C H H H C H C H C H Br 0.160849 0.735651 -0.418057 -0.170324 0.139038 0.146472 0.761454 -0.901038 0.187279 0.172843 -0.107830 0.171434 0.385446 -0.816706 0.130136 0.141416 -0.461093 0.162130 0.148567 0.147941 -0.289883 0.145587 -0.256650 0.138881 -0.619920 0.192929 -0.026552 0.00000 1.0772 -1.9609 -0.7384 2.3560 -86.5094 -90.6201 -94.7726 3.5193 -5.4385 -0.3257 4.1246 0.0140 -4.1386 3.5193 -5.4385 -0.3257 -33.4577 77.9237 -17.1449 -5.3650 31.9462 0.0834 -5.8170 45.7424 -7.9725 12.1517 -1359.9467 -2787.7128 -416.4955 -70.4498 -8.6743 -79.0279 -74.5283 17.1944 -51.8929 -727.2475 -299.5895 -617.8607 -18.8966 -33.7799 -29.3228 GINC-KIMIK6012 ACATAFFO 2024-01-30T00:00:00.000 0 single point 0 1 Version=EM64L-G09RevD.01 HF=-516.5147901 RMSD=8.160e-09 Dipole=0.4238138,-0.7714944,-0.2905094 Quadrupole=3.0665541,0.0103789,-3.076933,2.6165045,-4.0434016,-0.2421552 PG=C01 [X(C13H13Br1)] 0 0.548292 -2.114131 -0.549676 0 -0.600291 -1.507636 -0.013877 0 -1.63907 -2.286787 0.510397 0 -0.366459 -4.281465 -0.038586 0 -2.523928 -1.821446 0.936035 0 -0.280669 -5.36465 -0.039273 0 -0.472302 -0.045042 -0.109694 0 1.510686 -1.079911 -1.083202 0 1.515654 -1.089717 -2.180615 0 2.540315 -1.262893 -0.758424 0 0.952233 0.281109 -0.541728 0 0.930106 1.028759 -1.343256 0 1.837433 0.822265 0.577647 0 1.560662 0.661164 1.874845 0 2.236643 1.027768 2.643372 0 0.651632 0.174532 2.215291 0 3.083858 1.524213 0.098394 0 2.820105 2.42512 -0.472606 0 3.729669 1.821472 0.930259 0 3.668032 0.885852 -0.577999 0 -1.514236 -3.676059 0.493414 0 -2.30926 -4.29353 0.902128 0 0.669795 -3.502407 -0.562978 0 1.558556 -3.97429 -0.974258 0 -1.458595 0.827506 0.123487 0 -2.465197 0.549474 0.410518 0 -1.237236 2.727504 -0.02282