Gaussian 09 21-Feb-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H5CrNO3)] RB3LYP GenECP SP #p B3LYP/genecp scf=(maxcyc=1000,conver=8) 5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm 174.05450000000002 0 1 AuxInfo=1/0/N:4,3,5,2,6,1;12;13;14;15/E:(2,3)(4,5);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6-1;;;;/rA:15NC3C3C3C3C3HHHHHCrO1O1O1/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19621.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 14 12 12 12 12 12 1 1 1 1 1 52 16 16 16 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 51.9405097 15.9949146 15.9949146 15.9949146 2 0 0 0 0 0 1 1 1 1 1 0 0 0 0 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= 2485 NPrTT= 11513 LenC2= 2420 LenP2D= 8102. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 215 RedAO= T EigKep= 9.00D-06 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 (5D, 7F) 7 8 9 10 11 2 3 4 5 6 1 13 14 15 6-31+g* 12 sdd 1 7 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 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 24 14 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 16.3900000 7.4020000 201.57888700 24.20574100 0.00000000 0.00000000 P - F 2 2 16.4500000 6.9620000 125.02277400 16.47906600 0.00000000 0.00000000 D - F 2 2 19.9300000 6.5980000 -20.82742100 -0.83436800 0.00000000 0.00000000 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 8 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 15 15 15 1.00e+00 60 F Grimme-D3 -0.0119392756 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 15 MxSgA2= 15. 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.05450000000002 AuxInfo=1/0/N:4,3,5,2,6,1;12;13;14;15/E:(2,3)(4,5);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6-1;;;;/rA:15NC3C3C3C3C3HHHHHCrO1O1O1/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 1.349662 0.000000 2.390060 1.390707 0.000000 2.772605 2.401855 1.396555 0.000000 2.390058 2.750191 2.407720 1.396562 0.000000 1.349677 2.338113 2.750199 2.401858 1.390697 0.000000 2.069857 1.084030 2.174445 3.403713 3.832699 3.293715 0.000000 3.361521 2.143555 1.084861 2.170605 3.403770 3.834402 2.506464 0.000000 3.858843 3.392197 2.160587 1.086238 2.160587 3.392193 4.317086 2.514367 0.000000 3.361525 3.834394 3.403765 2.170605 1.084862 2.143548 4.916098 4.323056 2.514354 0.000000 2.069856 3.293702 3.832706 3.403725 2.174453 1.084029 4.137266 4.916103 4.317094 2.506485 0.000000 2.010675 2.928281 4.248695 4.782301 4.248737 2.928355 2.934134 5.068261 5.868411 5.068335 2.934233 0.000000 2.826143 3.146073 4.511905 5.381077 5.178494 4.021275 2.652532 5.080473 6.431358 6.116318 4.258587 1.586424 0.000000 2.847736 3.617905 4.843563 5.360166 4.843862 3.618303 3.572631 5.606963 6.403354 5.607441 3.573304 1.584645 2.667516 0.000000 2.826139 4.021362 5.178593 5.381108 4.511843 3.145973 4.258745 6.116453 6.431393 5.080373 2.652283 1.586426 2.683165 2.667531 0.000000 C5H5CrNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.05450000000002 AuxInfo=1/0/N:4,3,5,2,6,1;12;13;14;15/E:(2,3)(4,5);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6-1;;;;/rA:15NC3C3C3C3C3HHHHHCrO1O1O1/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 2.5276611 0.7184930 0.6398384 1 Closed 1 1 1 -558.665981298029 -559.745520876154 -1.079539578125 -554.635817747585 5.109703128570 -560.934045593783 -6.298227846198 -560.910587998154 0.023457595629 -561.044994952353 -0.134406954200 -561.056553358608 -0.011558406255 -561.060144381901 -0.003591023293 -561.060648685559 -0.000504303657 -561.060784873984 -0.000136188425 -561.060793025462 -0.000008151478 -561.060793296402 -0.000000270940 -561.060793347701 -0.000000051299 -561.060793357235 -0.000000009534 -561.060793358768 -0.000000001533 -561.060793358797 -0.000000000029 -561.060793358801 -0.000000000004 -561.060793359 17 5.140737967317e+02 -2.471281732693e+03 8.108669733083e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=277469939. IVT= 1168301 IEndB= 1168301 NGot= 838860800 MDV= 568096690 LenX= 568096690 LenY= 568043349 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT248.900S 2017-02-21T10:57:16.000+01:00 -19.17737 -19.17737 -19.17651 -14.42851 -10.27081 -10.27080 -10.24163 -10.23164 -10.23164 -3.14321 -1.98189 -1.98118 -1.96877 -1.01005 -0.94313 -0.92064 -0.92013 -0.84615 -0.81084 -0.68129 -0.67022 -0.57626 -0.52852 -0.50515 -0.47300 -0.46675 -0.46036 -0.43869 -0.43850 -0.40865 -0.40507 -0.40126 -0.39946 -0.37367 -0.34698 -0.34120 -0.33111 -0.32234 -0.30407 -0.30274 -0.12372 -0.12090 -0.09304 -0.07680 -0.05321 -0.03339 -0.02913 -0.01059 0.01516 0.02160 0.02653 0.03638 0.04206 0.04837 0.05413 0.06583 0.07169 0.07493 0.08588 0.08748 0.10054 0.11028 0.12063 0.12914 0.13145 0.13802 0.14220 0.15797 0.16007 0.17598 0.18416 0.18740 0.18972 0.19716 0.19751 0.20510 0.20633 0.21135 0.23024 0.23273 0.23620 0.23929 0.24114 0.25756 0.25790 0.26573 0.27545 0.27754 0.29091 0.29269 0.29604 0.29694 0.30409 0.31301 0.31631 0.32586 0.32879 0.33841 0.34156 0.36660 0.37658 0.41508 0.43807 0.43810 0.44769 0.46984 0.49091 0.52926 0.54308 0.64346 0.66229 0.67507 0.68921 0.70867 0.71413 0.72630 0.75480 0.76004 0.81314 0.83070 0.84764 0.86756 0.90061 0.91013 0.91886 0.92614 0.94779 0.96973 0.97781 1.00690 1.01797 1.04516 1.07604 1.11827 1.12953 1.14552 1.18252 1.20633 1.21452 1.22684 1.23273 1.26331 1.27245 1.27419 1.30469 1.31503 1.34156 1.34308 1.36390 1.38214 1.39001 1.43274 1.44065 1.44678 1.46090 1.46154 1.51989 1.62894 1.65080 1.68040 1.69976 1.70852 1.71786 1.75417 1.76118 1.77209 1.78629 1.80279 1.80817 1.84464 1.87164 1.90548 1.91569 1.93740 1.97211 2.00456 2.01445 2.03839 2.06816 2.09162 2.10353 2.13876 2.13990 2.17653 2.18829 2.26279 2.26671 2.30753 2.33491 2.41433 2.42052 2.57613 2.59670 2.63442 2.65135 2.69611 2.72228 2.74825 2.82355 2.94411 2.96265 3.00465 3.14843 3.36780 4.01176 4.01413 4.01689 4.06215 4.14167 4.16533 4.45351 31.02076 31.33461 31.34301 44.86594 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N C C C C C H H H H H Cr O O O 0.260679 -0.194639 -0.113760 -0.400379 -0.113750 -0.194606 0.248316 0.238662 0.238751 0.238662 0.248320 1.380991 -0.603109 -0.631028 -0.603111 0.00000 12.0527 0.0000 -0.0277 12.0528 -57.8319 -62.3059 -75.4151 0.0000 0.1710 0.0001 7.3524 2.8784 -10.2308 0.0000 0.1710 0.0001 59.6004 -0.0058 -5.9656 21.4385 0.0000 0.9285 -2.7875 0.0059 5.7079 -0.0002 -1335.1699 -398.4406 -215.4697 0.0008 3.4870 0.0108 0.0002 11.1483 0.0002 -318.4992 -344.1786 -115.5601 -0.0003 -11.1660 -0.0111 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-KIMIK2004 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=-561.0607934 RMSD=5.492e-09 Dipole=-4.7419168,-0.0000156,-0.0109018 Quadrupole=5.4663268,2.1400317,-7.6063585,-0.0000144,-0.1271651,-0.000061 PG=C01 [X(C5H5Cr1N1O3)] @ 0 -0.51806 -0.000033 -0.035418 0 -1.19242 1.169033 -0.024875 0 -2.582329 1.203876 0.006812 0 -3.290021 0.000036 0.024343 0 -2.582384 -1.203844 0.006809 0 -1.192483 -1.16908 -0.024868 0 -0.587983 2.068602 -0.048369 0 -3.091958 2.161559 0.013524 0 -4.376012 0.000057 0.047498 0 -3.092071 -2.161497 0.013507 0 -0.588069 -2.068664 -0.04833 0 1.492235 -0.000003 0.003661 0 1.862084 1.341333 -0.758423 0 1.849153 0.000515 1.547587 0 1.8621 -1.341832 -0.757551