Gaussian 09 21-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 31 31 (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) nosymmempiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 168.14979999999997 1 1 AuxInfo=1/0/N:18,14,25,21,6,4,23,1,8,13,30,2,3,11/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3/rA:31nC3C3C3C3HC3HCHHCHC3CHHHC3HHC3HC3HCHHHHCH/rB:s1;s2;s2;s4;;s6;s3;s8;s8;s8;s11;s11;s13;s14;s14;s14;s13;s18;s18;s4s6;s21;s3s6;s23;;s25;s25;s25;s1;s1s11s25;s30;/rC:1.5052,-.1736,.4555;.8903,1.0252,.1275;-.1266,1.0433,-.8928;1.2281,2.2243,.8356;1.9955,2.1843,1.6027;-.4263,3.4028,-.4471;-.9472,4.3294,-.6698;-.4202,-.2102,-1.6635;.2565,-.2197,-2.5324;-1.4375,-.1789,-2.065;-.1867,-1.5214,-.8717;-.1438,-2.3312,-1.6054;-1.3051,-1.8521,.1005;-1.5729,-.9189,1.2541;-1.8414,.0882,.9093;-.6846,-.7965,1.8902;-2.3855,-1.2915,1.8832;-2.0331,-2.9624,-.0812;-2.8479,-3.2239,.5892;-1.8439,-3.6448,-.906;.573,3.4,.5483;.8134,4.3143,1.0792;-.771,2.2452,-1.1551;-1.5471,2.288,-1.9125;1.5374,-2.678,.6961;2.5742,-2.6429,1.0446;.8776,-2.7109,1.5676;1.3933,-3.6018,.1294;2.2726,-.1627,1.2295;1.2193,-1.4678,-.1973;1.9501,-1.4756,-1.0339; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-39387.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 29 30 31 12 12 12 12 1 12 1 12 1 1 12 1 12 12 1 1 1 12 1 1 12 1 12 1 12 1 1 1 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 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 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 0 0 0 0 1 0 1 0 1 1 0 1 0 0 1 1 1 0 1 1 0 1 0 1 0 1 1 1 1 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 31 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= 410 RedAO= T EigKep= 1.17D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 5.37D-07 NBFU= 409 Grimme-D3 -0.0313087183 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 0 0 0 168.14979999999997 AuxInfo=1/0/N:18,14,25,21,6,4,23,1,8,13,30,2,3,11/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3/rA:31nC3C3C3C3HC3HCHHCHC3CHHHC3HHC3HC3HCHHHHCH/rB:s1;s2;s2;s4;;s6;s3;s8;s8;s8;s11;s11;s13;s14;s14;s14;s13;s18;s18;s4s6;s21;s3s6;s23;;s25;s25;s25;s1;s1s11s25;s30;/rC:1.5052,-.1736,.4555;.8903,1.0252,.1275;-.1266,1.0433,-.8928;1.2281,2.2243,.8355;1.9955,2.1843,1.6027;-.4263,3.4028,-.447;-.9472,4.3294,-.6698;-.4201,-.2102,-1.6635;.2565,-.2197,-2.5324;-1.4375,-.1789,-2.065;-.1866,-1.5214,-.8717;-.1438,-2.3312,-1.6054;-1.3051,-1.8521,.1005;-1.5729,-.9189,1.2541;-1.8413,.0882,.9093;-.6846,-.7965,1.8902;-2.3855,-1.2915,1.8832;-2.0331,-2.9624,-.0812;-2.8479,-3.2239,.5892;-1.8439,-3.6448,-.906;.573,3.4,.5483;.8134,4.3143,1.0792;-.771,2.2452,-1.1551;-1.5471,2.288,-1.9126;1.5374,-2.678,.6961;2.5742,-2.6429,1.0446;.8776,-2.7108,1.5676;1.3933,-3.6018,.1294;2.2726,-.1627,1.2295;1.2193,-1.4678,-.1973;1.9501,-1.4756,-1.0339; 0.000000 1.386677 0.000000 2.441623 1.440618 0.000000 2.443566 1.432901 2.493416 0.000000 2.667605 2.177420 3.468808 1.085810 0.000000 4.163631 2.777828 2.419889 2.402258 3.398667 0.000000 5.249565 3.863925 3.394412 3.380765 4.292431 1.086114 0.000000 2.863360 2.539949 1.500473 3.858610 4.715643 3.812304 4.676930 0.000000 3.238731 3.004457 2.104816 4.273222 5.089465 4.235273 5.060926 1.101323 0.000000 3.874641 3.416987 2.141595 4.614560 5.551802 4.058229 4.744736 1.094177 1.757818 0.000000 2.537797 2.939948 2.565435 4.352707 4.961495 4.948248 5.903492 1.549426 2.156109 2.188796 0.000000 3.409130 3.916388 3.448971 5.347254 5.937907 5.856680 6.773878 2.139746 2.340540 2.552910 1.093655 0.000000 3.292592 3.619300 3.280048 4.855304 5.426132 5.355925 6.239621 2.567269 3.469259 2.739792 1.518386 2.118606 0.000000 3.266180 3.334083 3.248240 4.230859 4.741823 4.783883 5.624758 3.216152 4.263016 3.403250 2.608369 3.494835 1.507734 0.000000 3.387334 2.991871 2.664646 3.740307 4.426747 3.850831 4.613196 2.954400 4.042457 3.013453 2.915595 3.880618 2.169407 1.097779 0.000000 2.691012 2.984320 3.382517 3.727708 4.018820 4.812874 5.735696 3.611497 4.558313 4.073331 2.898528 3.855815 2.168460 1.099434 1.755853 0.000000 4.292548 4.379594 4.273207 5.149421 5.599422 5.595101 6.338907 4.196595 5.256141 4.210076 3.532341 4.275169 2.158604 1.093170 1.774283 1.771537 0.000000 4.537073 4.948813 4.509857 6.194933 6.749339 6.575048 7.395709 3.560889 4.332794 3.469541 2.471993 2.508204 1.340067 2.484077 3.213066 3.224272 2.602879 0.000000 5.317150 5.678254 5.273603 6.808620 7.330408 7.131019 7.889940 4.477871 5.329842 4.278518 3.480685 3.595208 2.121561 2.716783 3.476430 3.502138 2.371186 1.087086 0.000000 5.011962 5.509368 4.992737 6.849553 7.417101 7.203399 8.027985 3.794387 4.334531 3.677024 2.693814 2.259426 2.125402 3.488577 4.150976 4.156415 3.689349 1.087126 1.849562 0.000000 3.694400 2.432617 2.849675 1.376261 2.147827 1.410416 2.158354 4.348862 4.763818 4.866287 5.178208 6.164413 5.595755 4.874008 4.114334 4.581830 5.704833 6.904227 7.455260 7.588565 0.000000 4.583557 3.424886 3.933439 2.144676 2.491663 2.167229 2.481652 5.432803 5.823337 5.928040 6.233875 7.230947 6.593185 5.754236 4.993661 5.387231 6.504192 7.899313 8.394637 8.622627 1.084191 0.000000 3.691354 2.427655 1.388801 2.821299 3.906769 1.400095 2.147238 2.531920 3.004749 2.673677 3.822166 4.641116 4.318537 4.056955 3.171814 4.305089 4.934217 5.464908 6.104710 5.992105 2.458008 3.432730 0.000000 4.580826 3.420155 2.146425 3.906160 4.991783 2.155682 2.464160 2.751895 3.150514 2.474026 4.176761 4.837418 4.609886 4.506896 3.590060 4.971830 5.284235 5.581765 6.191237 6.024841 3.433315 4.316083 1.085302 0.000000 2.516105 3.802052 4.375046 4.913974 4.967259 6.491410 7.559272 3.935697 4.255248 4.766442 2.601534 2.871167 3.019359 3.616588 4.371852 3.146901 4.326790 3.665172 4.420470 3.864563 6.155824 7.040107 5.743995 6.401549 0.000000 2.754523 4.139077 4.963455 5.054260 4.893759 6.912213 7.997085 4.713633 4.902962 5.642238 3.542924 3.808839 4.070073 4.496058 5.193687 3.839771 5.208511 4.753572 5.472124 4.932371 6.385049 7.176718 6.318488 7.074175 1.094353 0.000000 2.840455 4.004015 4.599476 5.001415 5.021324 6.567746 7.609289 4.286884 4.837515 4.996579 2.915028 3.354874 2.766535 3.051928 3.957337 2.491807 3.572427 3.354654 3.885852 3.794403 6.202788 7.042417 5.890118 6.555804 1.093579 1.776664 0.000000 3.445452 4.654232 4.993126 5.870996 6.000986 7.259953 8.307864 4.243347 4.451525 4.954279 2.797591 2.643224 3.216155 4.154659 4.968610 3.909921 4.763721 3.491923 4.282802 3.399080 7.062128 7.993914 6.365643 6.892365 1.093278 1.775193 1.768613 0.000000 1.089997 2.129895 3.422694 2.635147 2.392624 4.775743 5.844141 3.952604 4.268534 4.961788 3.508422 4.310272 4.114430 3.919226 4.134039 3.095669 4.837338 5.300491 6.000066 5.799249 4.005754 4.711255 4.555044 5.519878 2.674243 2.505328 2.924607 3.716229 0.000000 1.477471 2.535545 2.932720 3.833856 4.144934 5.147166 6.206880 2.533662 2.817416 3.494073 1.560282 2.141603 2.570808 3.194424 3.607429 2.903989 4.165892 3.581263 4.499436 3.824266 4.966879 5.935265 4.320370 4.970057 1.537436 2.181470 2.185533 2.165790 2.201927 0.000000 2.027673 2.953951 3.267545 4.207726 4.510923 5.457990 6.498042 2.759611 2.586675 3.770967 2.143358 2.333037 3.467683 4.237471 4.538323 3.994125 5.228869 4.357055 5.358354 4.372216 5.307675 6.267372 4.611186 5.212148 2.146863 2.464270 3.073093 2.486770 2.636435 1.110860 0.000000 1.2611646 0.5222562 0.4533867 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= 424 424 424 424 424 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -543.344864774580 -543.463705561303 -0.118840786724 -543.663947783446 -0.200242222143 -543.675114341859 -0.011166558413 -543.679317886828 -0.004203544969 -543.679745796484 -0.000427909656 -543.679779696483 -0.000033899998 -543.679782031155 -0.000002334673 -543.679782507317 -0.000000476162 -543.679782540354 -0.000000033037 -543.679782544487 -0.000000004133 -543.679782545059 -0.000000000572 -543.679782545159 -0.000000000100 -543.679782545189 -0.000000000030 -543.679782545159 0.000000000030 -543.679782545129 0.000000000030 -543.679782545 16 5.408771358405e+02 -2.996474638323e+03 1.035375851510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3588446204. IVT= 568964 IEndB= 568964 NGot= 5502926848 MDV= 1952863245 LenX= 1952863245 LenY= 1952683028 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= 84255 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT2838.400S 2023-07-21T10:34:17.000 -10.23719 -10.22805 -10.22785 -10.22272 -10.21768 -10.20979 -10.19269 -10.18871 -10.18500 -0.93865 -0.88762 -0.84576 -0.82646 -0.80767 -0.77232 -0.72866 -0.71392 -0.68013 -0.65896 -0.65727 -0.60297 -0.56531 -0.55052 -0.53400 -0.51835 -0.50434 -0.49248 -0.48031 -0.47306 -0.46708 -0.45527 -0.44999 -0.43010 -0.42877 -0.42237 -0.41552 -0.40352 -0.40051 -0.38931 -0.37570 -0.36714 -0.36064 -0.33280 -0.30732 -0.27937 -0.17387 -0.06533 -0.04335 -0.02246 -0.01503 -0.00254 0.00061 0.00507 0.01749 0.02138 0.02409 0.03146 0.03673 0.04010 0.04101 0.04665 0.05656 0.06006 0.06233 0.06649 0.07423 0.07779 0.08176 0.08712 0.09109 0.09579 0.09758 0.10033 0.10570 0.10953 0.11110 0.12298 0.12794 0.12917 0.13552 0.13772 0.14200 0.14522 0.14826 0.15039 0.15401 0.15667 0.15951 0.16487 0.16827 0.17461 0.17707 0.17811 0.18134 0.18202 0.18709 0.18922 0.19243 0.19587 0.20071 0.20190 0.20536 0.20712 0.21323 0.21672 0.21885 0.22702 0.22832 0.23240 0.23308 0.23618 0.24301 0.24744 0.24984 0.25090 0.25678 0.26130 0.27104 0.27478 0.27749 0.28153 0.28917 0.29267 0.30133 0.31058 0.31464 0.32240 0.33055 0.33738 0.34821 0.35291 0.35835 0.37836 0.38053 0.40592 0.42340 0.43918 0.44315 0.44807 0.47628 0.47976 0.48352 0.48813 0.50381 0.50545 0.50884 0.51942 0.52173 0.52478 0.52543 0.53395 0.54936 0.56030 0.56841 0.57177 0.57439 0.59400 0.59598 0.59792 0.61476 0.62399 0.62593 0.63153 0.64265 0.65048 0.65422 0.66055 0.66711 0.67020 0.67343 0.67695 0.68007 0.68229 0.69245 0.69633 0.70066 0.70644 0.70930 0.72237 0.73496 0.74250 0.74609 0.75480 0.75987 0.76235 0.77684 0.78493 0.79773 0.81383 0.82202 0.83979 0.84883 0.85259 0.86852 0.87884 0.88869 0.89571 0.91634 0.91802 0.93618 0.94838 0.96166 0.97911 0.99689 1.00440 1.00942 1.03362 1.04062 1.04698 1.06644 1.08343 1.10277 1.10956 1.11557 1.13057 1.16202 1.16984 1.18537 1.23374 1.27756 1.29022 1.31003 1.34928 1.37357 1.37769 1.39957 1.41884 1.42831 1.43165 1.44267 1.44976 1.46188 1.47426 1.47921 1.48092 1.49746 1.51495 1.52163 1.53126 1.53519 1.54307 1.55207 1.55384 1.55955 1.57239 1.59249 1.60374 1.60942 1.61604 1.62015 1.64938 1.66302 1.66504 1.67540 1.68225 1.69463 1.70194 1.70607 1.71439 1.73090 1.74782 1.75302 1.75460 1.76969 1.77333 1.78906 1.79878 1.80743 1.83399 1.85007 1.85933 1.87084 1.87809 1.88322 1.90125 1.90887 1.91349 1.92406 1.94385 1.96605 1.97241 1.97780 1.99356 2.00472 2.02358 2.03533 2.05575 2.06435 2.08308 2.10793 2.11247 2.13069 2.16346 2.16985 2.18357 2.21741 2.23825 2.24249 2.26088 2.28070 2.29074 2.31500 2.33049 2.34058 2.34352 2.37242 2.38371 2.39418 2.39975 2.43066 2.45558 2.46871 2.48316 2.49233 2.53132 2.54003 2.54253 2.55935 2.56461 2.58489 2.58979 2.60700 2.60781 2.62184 2.62965 2.64128 2.64900 2.66400 2.67574 2.68643 2.70377 2.70552 2.72453 2.73439 2.74012 2.75924 2.78141 2.78731 2.79477 2.81079 2.82108 2.82697 2.84161 2.84856 2.87469 2.88234 2.89999 2.91553 2.93956 2.96645 2.97152 2.99551 3.01464 3.04201 3.04943 3.06788 3.09394 3.11213 3.15876 3.16382 3.23365 3.29695 3.34333 3.37931 3.39502 3.41485 3.48156 3.49611 3.51532 3.59570 3.64913 3.69129 3.74700 3.76121 3.79321 3.79845 3.80310 3.85048 3.87964 3.97429 4.00403 4.07115 4.13037 4.14454 4.21088 4.29238 4.33324 4.33755 4.49194 4.76603 23.54454 23.70895 23.79065 23.81015 23.84176 23.87678 23.92412 23.95077 23.95551 23.96310 24.00837 24.05208 24.12213 24.22716 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 29 30 31 C C C C H C H C H H C H C C H H H C H H C H C H C H H H H C H 0.141838 0.333008 0.540055 0.043585 0.177735 -0.092352 0.188563 -1.177197 0.228906 0.200329 0.667148 0.168602 0.272464 -0.825994 0.190658 0.171492 0.164651 -0.287084 0.144886 0.140383 -0.287475 0.178315 -0.394060 0.169570 -0.618751 0.169189 0.180197 0.173194 0.202502 -0.404798 0.240443 1.00000 2.7113 3.1219 -0.5692 4.1739 -71.3285 -53.8815 -74.0960 -2.2785 5.2910 1.8522 -4.8932 12.5539 -7.6607 -2.2785 5.2910 1.8522 18.0371 71.9105 9.1438 -4.5275 -4.3240 15.1452 3.4397 1.5463 2.7260 15.8201 -808.4845 -1941.4870 -498.7743 -106.9714 -52.3991 -120.6358 85.5334 -49.2541 47.2682 -485.4522 -199.8441 -453.3231 5.5522 17.7977 -33.8644 GINC-KIMIK6006 EGARCIA 2023-07-21T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-543.6797825 RMSD=6.372e-09 Dipole=1.0830993,1.2233175,-0.1014596 Quadrupole=-3.6379651,9.3334944,-5.6955293,-1.6939861,3.9337499,1.3770698 PG=C01 [X(C14H17)] 0 1.505227 -0.173596 0.455521 0 0.890315 1.025215 0.127484 0 -0.12657 1.043272 -0.892809 0 1.228103 2.224278 0.835546 0 1.995516 2.184327 1.602661 0 -0.426254 3.402795 -0.447047 0 -0.947154 4.329447 -0.669809 0 -0.420145 -0.210204 -1.663543 0 0.256493 -0.219708 -2.532441 0 -1.437539 -0.178937 -2.064984 0 -0.186645 -1.521373 -0.871687 0 -0.143794 -2.331233 -1.605425 0 -1.305081 -1.852083 0.100541 0 -1.572883 -0.918883 1.254093 0 -1.841349 0.08818 0.90932 0 -0.684557 -0.796517 1.89022 0 -2.385528 -1.291485 1.883217 0 -2.033085 -2.962383 -0.081182 0 -2.847912 -3.223907 0.589205 0 -1.84391 -3.644797 -0.906025 0 0.572983 3.400043 0.548338 0 0.813371 4.314321 1.079168 0 -0.771008 2.245207 -1.155143 0 -1.547143 2.287955 -1.912552 0 1.537414 -2.677968 0.696078 0 2.574195 -2.642947 1.044598 0 0.8776 -2.710847 1.567559 0 1.393339 -3.601754 0.129404 0 2.272627 -0.162719 1.229518 0 1.21934 -1.467827 -0.197284 0 1.950072 -1.475555 -1.033933