Gaussian 16 1-Apr-2025 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 4 4 4 5 73 (5D, 7F) def2TZVPP 6 C1[X(CH3)] UB3LYP def2TZVPP SP #p ub3lyp scrf=(smd,solvent=dichloroethane) pop=full def2tzvpp empiricaldispersion=gd3bj gfinput iop(6/7=3) scf=(save,xqc) 12.0107 0 2 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:0,0,.0004;-.9407,-.5553,-.0008;.9513,-.5369,-.0008;-.0106,1.0923,-.0008; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-9248.inp" -scrdir="/scratch/" chk=sp_rad_CH3.chk mem=20GB nprocshared=12 #p ub3lyp scrf=(smd,solvent=dichloroethane) pop=full def2tzvpp empiric 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,24=10,25=1,30=1,70=32201,72=10,74=-5,116=2,124=41/1,2,3 4//1 5/5=2,8=3,13=1,36=1,38=5,53=10/2,8 6/7=3,28=1/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) 0.10000e-02 0.10000e-05 F 81 A 73 A 102 81 9.5587633128 4 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. One-electron integral symmetry used in STVInt Grimme-D3(BJ) -0.0013863395 PCM SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 0 0 0 0 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:0,0,.0004;-.9407,-.5553,-.0008;.9513,-.5369,-.0008;-.0106,1.0923,-.0008; 0.000000 1.092350 0.000000 1.092351 1.892084 0.000000 1.092423 1.892029 1.892030 0.000000 CH3(2) C1 1 C1 1 C1 1 0 0 0 0 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:0,0,-.0004;.9388,-.5584,.0008;-.9531,-.5337,.0008;.0143,1.0923,.0008; 280.1649711 280.1434723 140.0773556 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 81 81 81 81 81 MxSgAt= 4 MxSgA2= 4. 1 open 1 1 1 -39.8133152675627 -39.8352631409881 -0.021947873425 -39.8590516929352 -0.023788551947 -39.8591629390269 -0.000111246092 -39.8591689281273 -0.000005989100 -39.8591693406280 -0.000000412501 -39.8591693466440 -0.000000006016 -39.8591693467084 -0.000000000064 -39.8591693467095 -0.000000000001 -39.8591693467 9 0.7537 3.955940822262e+01 -1.110247338022e+02 2.204543196393e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2677041488 LenY= 2677034486 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7537 alpha 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 64 65 66 67 68 69 70 71 72 73 O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -10.181957 -0.680078 -0.415180 -0.415148 -0.233349 0.064507 0.130535 0.130566 0.206940 0.206956 0.224726 0.226395 0.434213 0.477062 0.477116 0.559487 0.559491 0.837236 0.864195 0.864328 0.864378 0.953288 1.074386 1.074468 1.196191 1.314833 1.314862 1.392496 1.392517 1.429850 1.490656 1.575143 1.575193 2.441174 2.441184 2.582419 2.582439 2.633064 2.835880 2.867032 2.867094 2.870669 2.886445 2.965404 2.965449 3.202417 3.445015 3.445058 3.460092 3.591470 3.591488 3.631209 3.631295 3.866127 3.877143 3.895188 3.922497 3.922504 4.069361 4.069416 4.493783 4.535915 4.535980 4.853009 4.853113 4.905681 4.905738 5.229504 5.342165 5.342282 5.495573 6.118077 23.289853 15.927605 1.343641 0.996692 0.996655 1.106759 0.648134 0.576332 0.576270 0.515483 0.515486 0.831133 0.518885 1.465443 1.413894 1.413963 1.014469 1.014466 1.191131 1.326467 1.463123 1.463168 1.447044 1.422080 1.422135 2.097933 1.777341 1.777415 1.883368 1.883004 3.633588 3.337378 3.374160 3.373930 3.762168 3.762175 3.614344 3.614349 3.790009 3.707487 4.063380 4.063422 3.705124 4.235762 3.967171 3.967279 3.756154 4.250798 4.251030 4.266245 4.357718 4.357753 4.414977 4.415243 4.501040 4.580733 4.719032 4.800788 4.800826 4.765052 4.765094 5.244578 5.448697 5.448942 6.227104 6.227293 5.863409 5.863527 7.667934 6.958479 6.958487 7.012542 7.083945 56.629847 beta 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 64 65 66 67 68 69 70 71 72 73 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -10.167936 -0.640544 -0.405901 -0.405869 -0.073774 0.072850 0.132822 0.132852 0.208519 0.208535 0.246779 0.273520 0.452842 0.481734 0.481789 0.586479 0.586482 0.834743 0.867902 0.867952 0.903327 0.969255 1.095961 1.096043 1.206488 1.317876 1.317909 1.401690 1.401720 1.505682 1.509900 1.599470 1.599530 2.446474 2.446482 2.615959 2.615980 2.636041 2.835687 2.871877 2.871941 2.925220 2.964157 3.007498 3.007546 3.203287 3.463258 3.463311 3.464915 3.596789 3.596809 3.646649 3.646743 3.860853 3.877776 3.899316 3.924327 3.924332 4.077194 4.077249 4.514431 4.539646 4.539714 4.855414 4.855519 4.935507 4.935565 5.246310 5.347366 5.347485 5.497678 6.121818 23.305636 15.953968 1.277313 0.978408 0.978368 0.843605 0.634342 0.568657 0.568595 0.515255 0.515256 0.493423 0.999656 1.539438 1.426125 1.426188 1.007564 1.007564 1.191294 1.468418 1.468459 1.292945 1.450633 1.423424 1.423480 2.055000 1.777644 1.777711 1.958101 1.957746 3.719362 3.421647 3.304810 3.304581 3.769180 3.769186 3.593595 3.593601 3.782782 3.707487 4.060940 4.060982 3.712672 4.258059 3.974667 3.974774 3.756154 4.214987 4.215212 4.268758 4.365207 4.365241 4.449524 4.449764 4.500594 4.584190 4.714417 4.793092 4.793125 4.766235 4.766275 5.246829 5.444107 5.444350 6.233816 6.234006 5.873528 5.873648 7.659360 6.963785 6.963791 7.008459 7.084228 56.618929 3.955940822262D+01 1 2 3 4 C H H H 13 1 1 1 0.06741 -0.01326 -0.01326 -0.01326 75.78473 -59.28232 -59.28197 -59.28054 27.04187 -21.15341 -21.15328 -21.15277 25.27906 -19.77445 -19.77434 -19.77386 1 2 3 4 -0.579125 0.033361 0.036641 -0.073855 -0.579116 -0.035946 -0.039226 0.071273 1.158242 0.002585 0.002585 0.002581 1 2 3 4 0.000000 -0.063790 0.061896 0.001894 -0.000000 0.000064 -0.000065 0.000001 0.000000 -0.000038 -0.000037 0.000075 0.9998 -0.0222 0.0 0.0222 0.9998 -0.0 -0.0 0.0 1.0 -0.5791 -0.5791 1.1582 -77.713 -77.712 155.425 -27.73 -27.73 55.459 -25.922 -25.922 51.844 1 C 13 0.5112 0.8595 -0.0 -9.0E-4 6.0E-4 1.0 0.8595 -0.5112 0.0011 -0.0739 0.0026 0.0713 -39.423 1.379 38.044 -14.067 0.492 13.575 -13.15 0.46 12.69 2 H 1 -0.4886 0.8725 -0.0 0.001 5.0E-4 1.0 0.8725 0.4886 -0.0011 -0.0739 0.0026 0.0713 -39.423 1.379 38.044 -14.067 0.492 13.575 -13.15 0.46 12.69 3 H 1 PT79.600S Tue Apr 1 12:04:01 2025 -10.18196 -0.68008 -0.41518 -0.41515 -0.23335 0.06451 0.13054 0.13057 0.20694 0.20696 0.22473 0.22639 0.43421 0.47706 0.47712 0.55949 0.55949 0.83724 0.86419 0.86433 0.86438 0.95329 1.07439 1.07447 1.19619 1.31483 1.31486 1.39250 1.39252 1.42985 1.49066 1.57514 1.57519 2.44117 2.44118 2.58242 2.58244 2.63306 2.83588 2.86703 2.86709 2.87067 2.88645 2.96540 2.96545 3.20242 3.44502 3.44506 3.46009 3.59147 3.59149 3.63121 3.63129 3.86613 3.87714 3.89519 3.92250 3.92250 4.06936 4.06942 4.49378 4.53592 4.53598 4.85301 4.85311 4.90568 4.90574 5.22950 5.34216 5.34228 5.49557 6.11808 23.28985 -10.16794 -0.64054 -0.40590 -0.40587 -0.07377 0.07285 0.13282 0.13285 0.20852 0.20853 0.24678 0.27352 0.45284 0.48173 0.48179 0.58648 0.58648 0.83474 0.86790 0.86795 0.90333 0.96925 1.09596 1.09604 1.20649 1.31788 1.31791 1.40169 1.40172 1.50568 1.50990 1.59947 1.59953 2.44647 2.44648 2.61596 2.61598 2.63604 2.83569 2.87188 2.87194 2.92522 2.96416 3.00750 3.00755 3.20329 3.46326 3.46331 3.46492 3.59679 3.59681 3.64665 3.64674 3.86085 3.87778 3.89932 3.92433 3.92433 4.07719 4.07725 4.51443 4.53965 4.53971 4.85541 4.85552 4.93551 4.93557 5.24631 5.34737 5.34749 5.49768 6.12182 23.30564 2-A. 0.0001 -0.0005 0.0031 0.0031 -7.2363 -7.2366 -9.2124 -0.0000 -0.0000 0.0000 0.6588 0.6585 -1.3173 -0.0000 -0.0000 0.0000 -0.0387 0.9922 0.0051 0.0390 -0.9936 0.0029 0.0000 -0.0002 0.0029 0.0000 -15.3590 -15.3597 -11.8572 -0.0001 -0.0001 -0.0000 0.0013 -0.0000 0.0000 -5.1198 -4.9679 -4.9680 -0.0013 0.0000 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|Virtual|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:|Occupied|(A)|(A)|(A)|(A) GINC-KIMIK2141 AGUIMARAES 2025-04-01T00:00:00.000 0 Title Card Required 0 2 Version=AM64L-G16RevA.03 State=2-A HF=-39.8591693 S2=0.753698 S2-1=0. S2A=0.750007 RMSD=3.571e-09 Dipole=-0.0000468,-0.0001998,-0.001206 Quadrupole=0.4897946,0.4895859,-0.9793805,0.0000237,-0.0000007,-0.0000005 PG=C01 [X(C1H3)] 0 0. -0.000023 0.000381 0 -0.940673 -0.555327 -0.000762 0 0.951321 -0.536883 -0.000762 0 -0.01065 1.092347 -0.000762