Gaussian 09 15-Feb-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(BrCuH9N3)] UB3LYP GenECP SP #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosym 185.47009999999997 1 2 AuxInfo=1/1/N:1;2;3;4;5/rA:14BrCuN4N4N4HHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3909.inp" -scrdir="/scratch/" mem=3200mb 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: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 63 14 14 14 1 1 1 1 1 1 1 1 1 78.9183361 62.9295992 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 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 (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= 1378 NPrTT= 5351 LenC2= 1376 LenP2D= 4344. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 119 RedAO= T EigKep= 1.80D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 (5D, 7F) 6 7 8 9 10 11 12 13 14 3 4 5 6-31+g* 2 1 sdd 1 35 7 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 5.0218000 2.5109000 61.51372100 9.02149300 0.00000000 0.00000000 P - G 2 2 4.2814000 2.1407000 53.87586400 4.62940200 0.00000000 0.00000000 D - G 2 2 2.8800000 1.4400000 20.84967700 2.96544400 0.00000000 0.00000000 F - G 2 2.7207000 -8.16149300 0.00000000 2 29 19 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 30.2200000 13.1900000 355.77015800 70.86535700 0.00000000 0.00000000 P - F 2 2 33.1300000 13.2200000 233.89197600 53.94729900 0.00000000 0.00000000 D - F 2 2 38.4200000 13.2600000 -31.27216500 -2.74110400 0.00000000 0.00000000 3 7 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 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. 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 14 14 14 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= 125 125 125 125 125 MxSgAt= 14 MxSgA2= 14. 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.47009999999997 AuxInfo=1/1/N:1;2;3;4;5/rA:14BrCuN4N4N4HHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 2.394449 0.000000 3.126555 2.055625 0.000000 3.125818 2.055861 4.064708 0.000000 4.434463 2.112013 3.050027 3.047688 0.000000 4.134276 2.708825 1.022160 4.654514 3.025643 0.000000 3.042388 2.556723 1.023382 4.359252 3.894014 1.649500 0.000000 3.133338 2.571543 1.023435 4.597308 3.530662 1.652882 1.625396 0.000000 4.134156 2.709459 4.656700 1.022151 3.019558 5.075381 5.017272 5.273044 0.000000 3.122462 2.570789 4.595170 1.023440 3.535510 5.272504 4.942497 4.939608 1.652881 0.000000 3.050549 2.557453 4.358963 1.023374 3.888331 5.010586 4.417193 4.949066 1.649486 1.625343 0.000000 5.084174 2.689782 3.430797 3.402879 1.022875 3.191552 4.157138 4.098923 3.153880 4.077844 4.125383 0.000000 4.829286 2.673608 3.000857 3.961358 1.022416 2.798598 3.967999 3.278559 4.018483 4.351903 4.794568 1.635845 0.000000 4.819299 2.671168 3.954037 3.012145 1.022493 4.017864 4.793920 4.329084 2.813489 3.291028 3.978439 1.636049 1.630116 0.000000 BrCuH9N3(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.47009999999997 AuxInfo=1/1/N:1;2;3;4;5/rA:14BrCuN4N4N4HHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 3.0215342 1.2087293 0.9104304 1 open 1 1 1 -379.619484721991 -379.837424028656 -0.217939306665 -379.238197281215 0.599226747441 -380.246423983679 -1.008226702464 -380.255616587943 -0.009192604264 -380.208271459183 0.047345128759 -380.290424958191 -0.082153499008 -380.293954805505 -0.003529847314 -380.293979137251 -0.000024331745 -380.293981148782 -0.000002011532 -380.293981738852 -0.000000590070 -380.293982242116 -0.000000503264 -380.293982315495 -0.000000073379 -380.293982329018 -0.000000013522 -380.293982331105 -0.000000002087 -380.293982331289 -0.000000000184 -380.293982331340 -0.000000000051 -380.293982331347 -0.000000000008 -380.293982331352 -0.000000000005 -380.293982331346 0.000000000006 -380.293982331 20 0.7535 3.021324975558e+02 -1.448610796113e+03 4.890883984837e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=52053989. IVT= 67124 IEndB= 67124 NGot= 419430400 MDV= 368376537 LenX= 368376537 LenY= 368360471 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cu N N N H H H H H H H H H 79 63 14 14 14 1 1 1 1 1 1 1 1 1 -0.00001 0.00004 0.10301 0.10308 0.06179 0.00073 -0.00097 -0.00151 0.00072 -0.00151 -0.00096 -0.00096 -0.00032 -0.00031 -0.01314 0.04970 33.28184 33.30654 19.96614 3.27315 -4.32290 -6.74838 3.23175 -6.75257 -4.28275 -4.27163 -1.43940 -1.37077 -0.00469 0.01774 11.87579 11.88460 7.12442 1.16794 -1.54252 -2.40799 1.15317 -2.40948 -1.52819 -1.52422 -0.51361 -0.48912 -0.00438 0.01658 11.10163 11.10986 6.65999 1.09181 -1.44196 -2.25102 1.07800 -2.25241 -1.42857 -1.42486 -0.48013 -0.45724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.059334 1.367842 -0.089838 -0.089860 0.103375 0.003635 -0.003535 -0.008683 0.003697 -0.008484 -0.003786 0.012469 0.004886 0.004722 -0.033149 1.602828 0.172806 0.172759 -0.061143 0.007844 0.004868 0.011068 0.007893 0.011048 0.004827 -0.009405 -0.000611 -0.001003 -0.026185 -2.970670 -0.082967 -0.082898 -0.042232 -0.011479 -0.001333 -0.002385 -0.011590 -0.002564 -0.001041 -0.003063 -0.004275 -0.003719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000044 -0.000060 -0.023987 0.024084 -0.000396 0.009069 -0.005002 -0.005804 -0.009135 0.005958 0.004905 -0.000265 0.004913 -0.004676 0.025271 -0.404051 -0.003829 -0.003824 -0.055525 0.003694 -0.009841 0.006258 0.003467 0.006390 -0.009813 0.005748 -0.007592 -0.007694 0.000012 -0.000180 0.046813 -0.047160 0.000102 0.004950 0.009578 -0.009177 -0.004823 0.009084 -0.009616 -0.000188 -0.006395 0.006629 -9.0E-4 1.0 0.0016 -0.2637 -0.0018 0.9646 0.9646 5.0E-4 0.2637 -0.0331 -0.0331 0.0662 -4.447 -4.439 8.886 -1.587 -1.584 3.171 -1.483 -1.481 2.964 1 Br 79 0.0919 0.0 0.9958 0.9958 2.0E-4 -0.0919 -2.0E-4 1.0 0.0 -3.008 1.4052 1.6028 -425.875 198.944 226.931 -151.963 70.988 80.975 -142.057 66.36 75.696 2 Cu 63 0.9078 0.1513 -0.3913 0.41 -0.123 0.9037 -0.0886 0.9808 0.1737 -0.0922 -0.0911 0.1833 -3.555 -3.513 7.068 -1.269 -1.253 2.522 -1.186 -1.172 2.358 3 N 14 0.8929 -0.1563 -0.4222 0.4414 0.1187 0.8894 0.0889 0.9806 -0.175 -0.0923 -0.0911 0.1834 -3.559 -3.513 7.072 -1.27 -1.254 2.523 -1.187 -1.172 2.359 4 N 14 0.0603 0.9833 0.1716 0.3143 -0.1818 0.9317 0.9474 -0.0022 -0.32 -0.0611 -0.061 0.1221 -2.358 -2.352 4.71 -0.842 -0.839 1.681 -0.787 -0.785 1.571 5 N 14 -0.119 -0.1813 0.9762 0.7867 -0.6171 -0.0187 0.6058 0.7657 0.2161 -0.0128 -0.0036 0.0164 -6.856 -1.903 8.759 -2.446 -0.679 3.125 -2.287 -0.635 2.922 6 H 1 0.6532 -0.2085 0.728 0.6083 0.717 -0.3404 -0.451 0.6652 0.5951 -0.0129 -0.0039 0.0168 -6.886 -2.093 8.979 -2.457 -0.747 3.204 -2.297 -0.698 2.995 7 H 1 0.8546 0.0083 -0.5191 0.4312 0.5457 0.7185 -0.2893 0.8379 -0.4628 -0.0125 -0.0056 0.0181 -6.691 -2.988 9.679 -2.388 -1.066 3.454 -2.232 -0.997 3.229 8 H 1 -0.1048 0.1811 0.9779 0.7877 0.6154 -0.0295 -0.6071 0.7672 -0.2072 -0.0129 -0.0036 0.0164 -6.859 -1.904 8.763 -2.448 -0.68 3.127 -2.288 -0.635 2.923 9 H 1 0.8462 -0.0086 -0.5328 0.4421 -0.5469 0.711 0.2974 0.8372 0.459 -0.0126 -0.0056 0.0181 -6.705 -2.976 9.681 -2.393 -1.062 3.455 -2.237 -0.993 3.229 10 H 1 0.6644 0.2061 0.7184 -0.6009 0.7189 0.3495 0.4444 0.6639 -0.6015 -0.0129 -0.0039 0.0168 -6.87 -2.106 8.976 -2.451 -0.751 3.203 -2.292 -0.702 2.994 11 H 1 0.0057 0.9997 0.0244 -0.3135 -0.0214 0.9493 0.9496 -0.0131 0.3133 -0.0094 -0.005 0.0144 -5.022 -2.645 7.666 -1.792 -0.944 2.736 -1.675 -0.882 2.557 12 H 1 0.2946 0.4255 0.8557 -0.6213 0.7656 -0.1667 0.7261 0.4825 -0.4899 -0.0101 -0.0032 0.0133 -5.372 -1.71 7.083 -1.917 -0.61 2.527 -1.792 -0.57 2.362 13 H 1 PT147.800S 2017-02-15T16:38:33.000+01:00 -14.55259 -14.54125 -14.54125 -4.79378 -3.10243 -3.10004 -3.05748 -1.09005 -1.07638 -1.07539 -0.88220 -0.69907 -0.69327 -0.68326 -0.68131 -0.67518 -0.67482 -0.61915 -0.59711 -0.55019 -0.54210 -0.53467 -0.51597 -0.51579 -0.48556 -0.40484 -0.39370 -0.39329 -0.18830 -0.14670 -0.14074 -0.12411 -0.08790 -0.07867 -0.06888 -0.06876 -0.06668 -0.05567 -0.04931 -0.03691 -0.03656 -0.02834 -0.00906 -0.00580 -0.00540 -0.00154 0.01298 0.01430 0.01797 0.03860 0.04199 0.04451 0.04481 0.06438 0.08333 0.08691 0.11782 0.12915 0.17865 0.18192 0.19784 0.21309 0.23831 0.24724 0.29259 0.32550 0.40075 0.41090 0.43509 0.67287 0.67422 0.72779 0.72869 0.73635 0.75132 0.76905 0.77391 0.78124 0.79054 0.80063 0.81411 0.81564 0.84179 0.87898 0.93023 0.98127 0.99180 1.04435 1.05213 1.06333 1.08065 1.08351 1.36764 1.37679 1.41309 1.47854 1.51815 1.52536 1.57165 1.57425 1.62294 1.87289 1.92462 2.17513 2.22053 2.23271 2.24885 2.25535 2.27092 2.28371 2.47229 2.66307 2.67215 3.27649 8.01745 57.22180 57.31438 57.31738 78.16489 -14.55120 -14.53901 -14.53901 -4.75352 -3.04495 -3.04475 -3.04417 -1.08757 -1.07244 -1.07148 -0.87028 -0.69770 -0.69206 -0.68111 -0.67948 -0.67342 -0.67305 -0.59298 -0.54832 -0.53711 -0.53244 -0.51229 -0.49969 -0.49387 -0.43945 -0.38906 -0.38871 -0.28517 -0.18687 -0.14625 -0.14070 -0.12289 -0.08460 -0.07812 -0.06806 -0.06788 -0.06610 -0.05481 -0.04867 -0.03569 -0.03491 -0.02710 -0.00800 -0.00521 -0.00496 -0.00058 0.01359 0.01473 0.01878 0.03934 0.04274 0.04513 0.04546 0.06577 0.08383 0.08763 0.11928 0.13090 0.17927 0.18340 0.20031 0.21432 0.24019 0.24886 0.29425 0.32752 0.40267 0.41453 0.43985 0.67473 0.67610 0.72963 0.73064 0.74061 0.75402 0.76982 0.77595 0.78569 0.79182 0.80255 0.81521 0.81645 0.84307 0.88021 0.93893 0.98275 0.99279 1.05150 1.05559 1.06710 1.08180 1.09877 1.37028 1.38050 1.41762 1.48143 1.52204 1.52860 1.57559 1.57806 1.62641 1.87650 1.92962 2.18606 2.22286 2.23578 2.25149 2.25812 2.27476 2.28616 2.47872 2.68944 2.69582 3.29234 8.01878 57.22717 57.38810 57.38974 78.18386 2-A. 10.7039 -0.0008 0.7942 10.7333 -28.0072 -21.5463 -42.5563 -0.0128 -2.5965 -0.0012 2.6960 9.1570 -11.8530 -0.0128 -2.5965 -0.0012 45.1952 0.1111 -0.0118 11.8232 -0.0342 -8.0944 -0.0978 -0.0591 6.7609 -0.0218 -499.6693 -277.4857 -84.7416 -0.1020 -9.8333 0.2210 -0.0265 -0.7043 0.0307 -151.2349 -113.9261 -62.0163 -0.0426 4.2143 -0.1262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-KIMIK2045 MALVAREZ 2017-02-15T00:00:00.000+01:00 0 Bitartekari zentralaren dobletea base handiagoa erabiliz: 1 2 Version=EM64L-G09RevD.01 State=2-A HF=-380.2939823 S2=0.753506 S2-1=0. S2A=0.750008 RMSD=3.000e-09 Dipole=-3.5035224,-0.4103847,2.3214466 Quadrupole=-3.9753038,6.7152428,-2.7399389,0.25049,-5.7175387,0.8855896 PG=C01 [X(Br1Cu1H9N3)] @ 0 1.407782 0.223636 -1.182081 0 -0.598967 -0.005045 0.104018 0 -0.812603 2.039032 0.062738 0 -0.653925 -1.995073 -0.409143 0 -1.852798 -0.252928 1.785404 0 -1.645062 2.466029 0.474437 0 -0.768457 2.333038 -0.916508 0 0.007514 2.461428 0.505919 0 -1.440364 -2.572157 -0.103724 0 0.20699 -2.439347 -0.07918 0 -0.609383 -2.051322 -1.429999 0 -2.848133 -0.286664 1.552075 0 -1.744376 0.502332 2.465964 0 -1.64908 -1.11594 2.294523