Gaussian 09 21-Feb-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H12NSTa)] RB3LYP GenECP SP #p B3LYP/genecp scf=(maxcyc=1000,conver=8) 5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm 287.07309999999995 0 1 AuxInfo=1/0/N:2,3,1;5;6;7;8;4/CRV:1.2,2.1,3-1;4*1.3;/rA:20SC2N1TaCCCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2509.inp" -scrdir="/scratch/" nproc=4 mem=6400mb #p B3LYP/genecp scf=(maxcyc=1000,conver=8) 5D 7F scf=nosym empiricaldi 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=1,70=2201,72=1,74=-5,124=31/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Bitartekari zentralaren dobletea base handiagoa erabiliz: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 12 14 181 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 14.0030740 180.9480000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 7 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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= 2775 NPrTT= 12908 LenC2= 2737 LenP2D= 9432. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 190 RedAO= T EigKep= 1.03D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 (5D, 7F) 9 10 11 12 13 14 15 16 17 18 19 20 2 5 6 7 8 3 1 6-31+g* 4 sdd 1 16 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 73 13 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 2 14.5464080 7.2732040 1345.88064700 36.76680600 0.00000000 0.00000000 P - H 2 2 9.9355650 4.9677820 378.42530100 22.29309100 0.00000000 0.00000000 D - H 2 2 6.3473770 3.1736880 104.88395600 8.75584800 0.00000000 0.00000000 F - H 2 2.0178810 12.01796100 0.00000000 G - H 2 3.0403300 -11.72893300 0.00000000 5 6 No pseudopotential on this center. 6 6 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 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 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. 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 20 20 20 1.00e+00 60 F Grimme-D3 -0.0202270856 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 73. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 20 MxSgA2= 20. 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.07309999999995 AuxInfo=1/0/N:2,3,1;5;6;7;8;4/CRV:1.2,2.1,3-1;4*1.3;/rA:20SC2N1TaCCCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.702090 0.000000 2.871212 1.169368 0.000000 2.480875 3.006300 3.770987 0.000000 3.935093 3.695978 3.943663 2.187368 0.000000 3.935065 3.695205 3.942491 2.187432 2.853021 0.000000 3.894232 4.792063 5.609766 2.191401 4.007091 2.829329 0.000000 3.894046 4.792569 5.610564 2.191422 2.829590 4.007360 2.822277 0.000000 4.105330 3.394897 3.321066 2.755162 1.098617 2.813282 4.650187 3.871825 0.000000 4.904709 4.734900 4.936819 2.814087 1.097559 3.082858 4.152924 3.006580 1.782656 0.000000 4.048334 3.914068 4.213623 2.751340 1.100487 3.887097 4.657791 2.819172 1.777505 1.779056 0.000000 4.047539 3.911952 4.210889 2.751115 3.886908 1.100502 2.819232 4.657967 3.822346 4.163718 4.871223 0.000000 4.904681 4.734533 4.936271 2.814185 3.083615 1.097555 3.005528 4.153368 3.165863 2.909799 4.164380 1.779047 0.000000 4.105921 3.394870 3.320540 2.755422 2.813066 1.098601 3.871707 4.650415 2.350843 3.164508 3.822519 1.777498 1.782689 0.000000 4.873927 5.633897 6.348732 2.820499 4.157332 3.063065 1.097594 3.003635 4.859608 4.008001 4.865632 3.191638 2.829165 4.135711 0.000000 4.065377 4.844692 5.604321 2.769182 4.659723 2.793396 1.099533 3.869012 5.106119 4.863458 5.413375 2.356832 3.076538 3.822510 1.777792 0.000000 3.999447 5.216063 6.171000 2.754327 4.654648 3.865990 1.101392 2.803574 5.402319 4.857095 5.108029 3.823438 4.090800 4.863047 1.776175 1.779259 0.000000 4.065424 4.845788 5.605859 2.769303 2.793718 4.660017 3.869076 1.099527 3.822581 3.077776 2.356858 5.413492 4.864062 5.106388 4.082202 4.875685 3.827512 0.000000 4.873809 5.634529 6.349723 2.820603 3.063726 4.157823 3.003237 1.097590 4.136478 2.830722 3.191675 4.866145 4.008703 4.859986 2.769367 4.081904 3.110416 1.777822 0.000000 3.998730 5.215947 6.171142 2.754098 3.866106 4.654715 2.803705 1.101398 4.862899 4.091792 3.823367 5.107962 4.857258 5.402394 3.111318 3.827421 2.355305 1.779267 1.776171 0.000000 C5H12NSTa C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.07309999999995 AuxInfo=1/0/N:2,3,1;5;6;7;8;4/CRV:1.2,2.1,3-1;4*1.3;/rA:20SC2N1TaCCCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 1.5772084 0.8369140 0.7707111 1 Closed 1 1 1 -706.878502799168 -707.137476367891 -0.258973568723 -707.603010691194 -0.465534323303 -707.173195063055 0.429815628139 -707.719077562992 -0.545882499937 -707.744920543091 -0.025842980099 -707.745297694150 -0.000377151059 -707.745358674186 -0.000060980037 -707.745364195594 -0.000005521408 -707.745364424924 -0.000000229330 -707.745364465836 -0.000000040912 -707.745364483947 -0.000000018111 -707.745364486608 -0.000000002661 -707.745364486709 -0.000000000101 -707.745364486722 -0.000000000013 -707.745364487 15 6.675999756419e+02 -2.625773236179e+03 7.596638220260e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=172470948. IVT= 1129230 IEndB= 1129230 NGot= 838860800 MDV= 673101986 LenX= 673101986 LenY= 673061545 Requested convergence on RMS density matrix=1.00D-08 within1000 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT300.100S 2017-02-21T11:02:08.000+01:00 -88.90203 -14.35960 -10.26842 -10.15253 -10.15250 -10.15223 -10.15221 -7.97773 -5.94287 -5.93572 -5.93348 -2.75467 -1.49824 -1.49385 -1.49240 -0.92891 -0.78783 -0.69089 -0.66880 -0.66871 -0.65806 -0.49784 -0.43068 -0.41519 -0.41217 -0.40044 -0.39385 -0.39220 -0.39138 -0.38782 -0.38654 -0.37972 -0.35692 -0.32735 -0.30829 -0.29261 -0.29055 -0.26620 -0.25985 -0.07766 -0.07128 -0.05478 -0.04872 -0.01878 0.00692 0.00935 0.01306 0.01807 0.02708 0.02902 0.03186 0.03318 0.04056 0.04184 0.04721 0.06945 0.07679 0.08093 0.08269 0.09237 0.09403 0.09691 0.10308 0.11557 0.11976 0.12973 0.13270 0.13364 0.13682 0.13841 0.13853 0.14443 0.14791 0.14980 0.15312 0.15368 0.15377 0.16115 0.16397 0.17701 0.18321 0.19061 0.20300 0.21602 0.21732 0.22511 0.23791 0.25507 0.26733 0.27490 0.28046 0.28829 0.29058 0.29584 0.29832 0.31539 0.33251 0.34555 0.35365 0.36052 0.36606 0.37606 0.41706 0.43023 0.46713 0.47246 0.48125 0.56357 0.61473 0.65199 0.65946 0.66781 0.67604 0.69847 0.74028 0.74832 0.75911 0.76099 0.79810 0.81416 0.83749 0.85118 0.86664 0.87176 0.87892 0.89622 0.90642 0.93845 0.94509 0.98028 0.98380 0.98489 0.99147 0.99674 0.99783 1.01330 1.02710 1.02711 1.04627 1.05312 1.05721 1.09009 1.10128 1.10709 1.14832 1.17987 1.19698 1.20346 1.20555 1.26903 1.34288 1.46812 1.47540 1.51479 1.56430 1.58464 1.59211 1.59593 1.62881 1.70011 1.70402 1.70832 1.72109 1.80923 1.81849 1.82099 1.82285 1.84472 1.94214 1.94781 1.96654 2.11310 2.11434 2.11875 2.26066 2.26529 2.29757 2.30671 2.33745 2.33821 2.34170 2.34963 2.58310 2.58704 2.71565 3.06849 51.57199 51.58330 51.61178 210.07343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S C N Ta C C C C H H H H H H H H H H H H -0.027021 0.133104 -0.405672 1.687665 -1.030407 -1.030303 -1.046308 -1.046294 0.225643 0.241132 0.227505 0.227505 0.241132 0.225650 0.240645 0.224303 0.223383 0.224308 0.240642 0.223388 0.00000 4.2111 -2.9820 -0.0008 5.1600 -96.0926 -81.0824 -79.7582 7.0230 0.0023 0.0000 -10.4482 4.5620 5.8862 7.0230 0.0023 0.0000 100.2119 -17.9613 0.0041 25.4942 -20.4579 -0.0050 8.8103 -4.6748 -0.0019 0.0046 -1585.7608 -661.8090 -550.6071 118.2702 0.0311 12.7257 0.0433 0.0383 -0.0429 -368.0964 -337.1422 -222.3107 0.0057 -0.0206 8.1370 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-KIMIK2009 MBESORA 2017-02-21T00:00:00.000+01:00 0 Bitartekari zentralaren dobletea base handiagoa erabiliz: 0 1 Version=EM64L-G09RevD.01 State=1-A HF=-707.7453645 RMSD=2.502e-09 Dipole=1.6567698,-1.1731907,-0.0003032 Quadrupole=-7.7679692,3.391719,4.3762502,5.2214236,0.0017069,-0.0000181 PG=C01 [X(C5H12N1S1Ta1)] @ 0 -1.690318 -1.429221 -0.000423 0 -2.658423 -0.029263 -0.000036 0 -3.297662 0.949918 0.000278 0 0.347842 -0.014779 0.000023 0 0.312861 1.642043 1.427712 0 0.311909 1.644136 -1.425308 0 1.868722 -0.718333 -1.412129 0 1.86947 -0.720845 1.410147 0 -0.512243 2.322894 1.177501 0 1.245542 2.219929 1.455804 0 0.127548 1.243741 2.436715 0 0.125079 1.246997 -2.434506 0 1.244922 2.221449 -1.453995 0 -0.512477 2.325182 -1.173341 0 2.801308 -0.140153 -1.385617 0 1.476237 -0.684068 -2.438654 0 2.116486 -1.765996 -1.179577 0 1.477815 -0.687983 2.437029 0 2.802354 -0.143148 1.383748 0 2.116459 -1.768281 1.175727