Gaussian 09 16-Feb-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(CCl3FeNS)] UB3LYP GenECP SP #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosym 0 0 0 0 0 0 0 220.28640000000001 AuxInfo=1/1/N:2,1,3;5;6;7;4/CRV:1.2,2.1,3.1;;;;/rA:7N2C2S1FeClClCl/rB:s1;s2;s1;s4;s4;s4;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8650.inp" -scrdir="/scratch/" mem=6400mb nproc=4 #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosym 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,74=-5/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Bitartekari zentralaren dobletea base handiagoa erabiliz: 7 6 16 26 17 17 17 0.86524 1.91855 3.40104 -1.00472 -2.02411 -2.04833 -0.72739 0.94909 1.47798 2.21913 0.03974 0.69012 0.75201 -2.33258 0.00148 0.00302 0.00528 -0.00113 2.03249 -2.00153 -0.03912 1 2 3 4 5 6 7 14 12 32 56 35 35 35 14.0030740 12.0000000 31.9720718 55.9349393 34.9688527 34.9688527 34.9688527 2 0 0 0 3 3 3 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1225 NPrTT= 7200 LenC2= 1154 LenP2D= 4527. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 167 RedAO= T EigKep= 9.53D-05 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 (5D, 7F) 2 1 3 5 6 7 6-31+g* 4 sdd 1 7 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 16 No pseudopotential on this center. 4 26 16 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 20.9300000 9.4450000 253.74958800 37.92284500 0.00000000 0.00000000 P - F 2 2 21.7600000 9.1780000 161.03681200 27.65129800 0.00000000 0.00000000 D - F 2 2 25.9000000 8.8350000 -24.43127600 -1.43425100 0.00000000 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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= 4 7 7 7 1.00e+00 60 F 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= 177 177 177 177 177 MxSgAt= 7 MxSgA2= 7. 0.000000 1.178640 0.000000 2.836072 1.657433 0.000000 2.079339 3.257918 4.915329 0.000000 3.541240 4.503779 5.989965 2.365959 0.000000 3.541154 4.503486 5.989602 2.366022 4.034571 0.000000 3.647941 4.639303 6.145238 2.388781 3.887129 3.887243 0.000000 CCl3FeNS(2-,5) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 220.28640000000001 AuxInfo=1/1/N:2,1,3;5;6;7;4/CRV:1.2,2.1,3.1;;;;/rA:7N2C2S1FeClClCl/rB:s1;s2;s1;s4;s4;s4;/rC:;;;;;;; 0.9345965 0.4361557 0.4256965 1 open 1 1 1 -1995.59406799608 -1994.84340649646 0.750661499620 -1994.73899584726 0.104410649196 -1995.82862688342 -1.089631036158 -1995.84136946466 -0.012742581237 -1995.85244519533 -0.011075730670 -1995.85359441757 -0.001149222244 -1995.85381624212 -0.000221824548 -1995.85385411522 -0.000037873102 -1995.85387835297 -0.000024237749 -1995.85388117259 -0.000002819621 -1995.85388222418 -0.000001051585 -1995.85388412750 -0.000001903320 -1995.85388767699 -0.000003549489 -1995.85388904545 -0.000001368464 -1995.85388929897 -0.000000253518 -1995.85388933597 -0.000000037002 -1995.85388936135 -0.000000025385 -1995.85388941856 -0.000000057203 -1995.85388945690 -0.000000038343 -1995.85388946047 -0.000000003566 -1995.85388946052 -0.000000000055 -1995.85388946052 0.000000000006 -1995.85388946053 -0.000000000012 -1995.85388946 24 6.0099 1.940279938398e+03 -5.967816958345e+03 1.431188974609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=199831773. IVT= 117051 IEndB= 117051 NGot= 838860800 MDV= 641944938 LenX= 641944938 LenY= 641912456 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.0099 1 2 3 4 5 6 7 N C S Fe Cl Cl Cl 14 13 33 57 35 35 35 0.06514 0.01624 0.00248 0.00030 0.04965 0.04964 0.04787 5.26178 4.56282 0.21257 0.01104 5.44193 5.44168 5.24768 1.87753 1.62813 0.07585 0.00394 1.94182 1.94173 1.87250 1.75514 1.52199 0.07091 0.00368 1.81523 1.81515 1.75044 1 2 3 4 5 6 7 0.139032 0.034702 -0.005180 -0.639253 -0.020436 -0.020547 -0.098242 -0.079564 0.002005 0.034605 2.121877 0.019686 0.019818 0.012531 -0.059468 -0.036707 -0.029425 -1.482624 0.000750 0.000729 0.085711 1 2 3 4 5 6 7 0.000012 0.000001 0.000001 0.000110 -0.065373 0.065391 -0.000021 -0.010797 -0.002338 -0.000069 1.188115 -0.005035 -0.004969 0.110217 -0.000011 0.000021 0.000034 0.001921 0.084709 -0.084698 -0.000022 0.0 1.0 5.0E-4 0.0542 -5.0E-4 0.9985 0.9985 1.0E-4 -0.0542 -0.0796 -0.0601 0.1396 -3.069 -2.316 5.385 -1.095 -0.826 1.921 -1.024 -0.773 1.796 1 N 14 0.0327 -5.0E-4 0.9995 0.0 1.0 5.0E-4 0.9995 0.0 -0.0327 -0.0368 0.002 0.0348 -4.936 0.269 4.667 -1.761 0.096 1.665 -1.646 0.09 1.557 2 C 13 0.0029 -5.0E-4 1.0 1.0 0.0 -0.0029 0.0 1.0 5.0E-4 -0.0294 -0.0052 0.0346 -1.206 -0.212 1.419 -0.43 -0.076 0.506 -0.402 -0.071 0.473 3 S 33 -0.5769 -3.0E-4 0.8168 0.8168 -6.0E-4 0.5769 3.0E-4 1.0 6.0E-4 -2.3217 0.1998 2.1219 -40.195 3.459 36.736 -14.342 1.234 13.108 -13.408 1.154 12.254 4 Fe 57 0.5172 0.6661 -0.5374 0.7698 -0.0877 0.6322 -0.374 0.7407 0.5581 -0.0994 -0.0171 0.1165 -5.203 -0.896 6.099 -1.856 -0.32 2.176 -1.735 -0.299 2.034 5 Cl 35 -0.518 0.6656 0.5372 0.7695 0.0883 0.6326 0.3737 0.741 -0.5579 -0.0994 -0.0171 0.1166 -5.204 -0.897 6.1 -1.857 -0.32 2.177 -1.736 -0.299 2.035 6 Cl 35 PT141.800S 2017-02-16T17:13:20.000+01:00 -101.21019 -101.21018 -101.20321 -88.60405 -14.08941 -10.00841 -9.13996 -9.13995 -9.13269 -7.67843 -6.89865 -6.89864 -6.89620 -6.89619 -6.89603 -6.89602 -6.89140 -6.88903 -6.88864 -5.64390 -5.63555 -5.63533 -3.45643 -2.12177 -2.09076 -2.04976 -0.66158 -0.49617 -0.49387 -0.49069 -0.48313 -0.23123 -0.17519 -0.13837 -0.13603 -0.12730 -0.12663 -0.11296 -0.10575 -0.06798 -0.05577 -0.04087 -0.03511 -0.01736 -0.01316 -0.01181 -0.00485 -0.00422 -0.00311 0.00595 0.00876 0.16988 0.21053 0.22981 0.23057 0.23701 0.25288 0.25354 0.25582 0.27111 0.28151 0.28210 0.30351 0.30498 0.31130 0.31175 0.31737 0.34318 0.34351 0.34448 0.34678 0.34780 0.36404 0.37613 0.38327 0.38389 0.39910 0.40212 0.41648 0.43346 0.43517 0.43694 0.46666 0.50092 0.50096 0.54099 0.56036 0.56042 0.56126 0.56356 0.57935 0.62265 0.69753 0.75088 0.75113 0.81647 0.86593 0.87036 0.90514 0.92360 0.92592 0.92855 0.93474 0.93639 0.95910 0.96308 0.98624 1.04056 1.04090 1.04145 1.04480 1.04557 1.08048 1.09105 1.09108 1.14460 1.14691 1.16102 1.16552 1.16791 1.17385 1.18124 1.18713 1.19061 1.19320 1.20945 1.21128 1.22845 1.25429 1.25827 1.29964 1.31689 1.32431 1.40725 1.41203 1.44733 1.49501 1.55540 1.63656 1.63764 1.78525 1.78534 1.82504 1.87897 1.87956 1.95077 2.19615 2.19700 2.51476 2.52538 2.62534 2.84232 2.84333 3.02763 3.10954 3.38122 5.13305 5.13768 5.14190 5.16064 5.17118 5.18961 5.21637 40.02171 40.04959 40.09279 56.03337 -101.20960 -101.20959 -101.20271 -88.60398 -14.08863 -10.00807 -9.13939 -9.13938 -9.13220 -7.67836 -6.89778 -6.89777 -6.89533 -6.89532 -6.89531 -6.89530 -6.89060 -6.88824 -6.88817 -5.64384 -5.63536 -5.63530 -3.25257 -1.87697 -1.87507 -1.86934 -0.66003 -0.49558 -0.49006 -0.48654 -0.47960 -0.22133 -0.16571 -0.12652 -0.12576 -0.07510 -0.05294 -0.04844 -0.03420 -0.02950 -0.02703 -0.02156 -0.02004 -0.00825 0.00242 0.00364 0.04917 0.16995 0.18933 0.19871 0.21057 0.21623 0.23090 0.23173 0.23655 0.24059 0.25616 0.25655 0.25840 0.27316 0.28423 0.28705 0.30588 0.30881 0.31341 0.31482 0.31802 0.34365 0.34456 0.34853 0.34946 0.35186 0.37207 0.38378 0.38530 0.39075 0.40255 0.40479 0.43264 0.43901 0.44624 0.44939 0.46754 0.50448 0.50879 0.54362 0.56414 0.56799 0.57333 0.57726 0.58753 0.62795 0.70382 0.75107 0.75175 0.81711 0.87328 0.87724 0.90925 0.92480 0.92812 0.92989 0.93624 0.93743 0.96224 0.96664 0.98893 1.04203 1.04208 1.04643 1.04833 1.04969 1.08557 1.11941 1.12319 1.15158 1.15209 1.16972 1.17630 1.17696 1.17828 1.18474 1.19194 1.19543 1.19749 1.21636 1.22118 1.23288 1.26802 1.28191 1.31730 1.33800 1.34161 1.41694 1.43558 1.45191 1.50259 1.57222 1.67192 1.67384 1.78767 1.78813 1.85674 1.88208 1.88338 1.95730 2.19821 2.19880 2.62181 2.63401 2.72013 2.84382 2.84402 3.04335 3.20417 3.38253 5.29795 5.29814 5.30522 5.30684 5.32356 5.33185 5.36624 40.24350 40.30301 40.30738 56.06300 5-A. 0.2538 -0.0004 -0.4355 0.5041 -148.4641 -111.9118 -110.4782 0.0005 -0.9285 0.0006 -24.8461 11.7063 13.1398 0.0005 -0.9285 0.0006 194.3705 -0.0286 -27.4016 -17.5320 0.0158 -10.8594 -19.2864 0.0157 27.2521 -0.0029 -3411.4074 -974.7483 -889.0988 -0.0119 2.0113 -0.0285 0.0107 -38.2062 -0.0009 -650.2582 -649.8612 -311.2604 -0.0048 35.5010 0.0232 (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)|(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: (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)|(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)|(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) GINC-KIMIK2002 MBESORA 2017-02-16T00:00:00.000+01:00 0 Bitartekari zentralaren dobletea base handiagoa erabiliz: -2 5 Version=EM64L-G09RevD.01 State=5-A HF=-1995.8538895 S2=6.009888 S2-1=0. S2A=6.000032 RMSD=4.280e-09 Dipole=-0.1685398,0.1044739,0.0028365 Quadrupole=-11.6887417,2.9852223,8.7035194,-12.0845123,-0.05966,-0.012508 PG=C01 [X(C1Cl3Fe1N1S1)] @ 0 0.865235 0.949092 0.001484 0 1.918547 1.477981 0.003022 0 3.401036 2.219132 0.005281 0 -1.00472 0.039744 -0.001128 0 -2.02411 0.690118 2.032494 0 -2.048332 0.752014 -2.001529 0 -0.72739 -2.33258 -0.03912