Gaussian 09 6-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C3H19O5RhSi)] RB3LYP GenECP SP #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosymempiricaldispersion=gd3 scrf=(pcm) 247.02010000000004 2 1 AuxInfo=1/0/N:2,3,4,1;15;16;17;18;19;14/E:(1,2,3);;;;;;/CRV:4.3;;;;;;/rA:29SiCCCHHHHHHHHHRhOO3O3O3O3HHHHHHHHHH/rB:s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;;s14;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30579.inp" -scrdir="/scratch/" mem=3200mb nproc=4 #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosym empiric 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=1000,8=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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 28 12 12 12 1 1 1 1 1 1 1 1 1 103 16 16 16 16 16 1 1 1 1 1 1 1 1 1 1 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 102.9048000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 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 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= 4851 NPrTT= 22611 LenC2= 4728 LenP2D= 15471. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 240 RedAO= T EigKep= 6.86D-05 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 (5D, 7F) 5 6 7 8 9 10 11 12 13 20 21 22 23 24 25 26 27 28 29 2 3 4 15 16 17 18 19 1 6-31+g* 14 sdd 1 14 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 1 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 45 17 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.7200000 5.8200000 225.34775400 32.82318900 0.00000000 0.00000000 P - G 2 2 10.4200000 5.4500000 158.70941200 26.44410000 0.00000000 0.00000000 D - G 2 2 8.8200000 3.8700000 62.75862600 10.97871900 0.00000000 0.00000000 F - G 2 2 12.3100000 6.1600000 -30.09345600 -5.21848200 0.00000000 0.00000000 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 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 29 29 29 1.00e+00 60 F Grimme-D3 -0.0280397253 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 247.02010000000004 AuxInfo=1/0/N:2,3,4,1;15;16;17;18;19;14/E:(1,2,3);;;;;;/CRV:4.3;;;;;;/rA:29SiCCCHHHHHHHHHRhOO3O3O3O3HHHHHHHHHH/rB:s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;;s14;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.878250 0.000000 1.881862 3.132245 0.000000 1.883026 3.123325 3.141275 0.000000 2.525102 1.096230 3.342278 4.090176 0.000000 2.524086 1.097840 4.096977 3.324830 1.796994 0.000000 2.444120 1.100576 3.343930 3.330661 1.756924 1.752277 0.000000 2.451052 3.431584 1.100055 3.274611 3.756414 4.417721 3.281422 0.000000 2.543442 4.096617 1.097024 3.451702 4.324630 4.977536 4.383417 1.755414 0.000000 2.517643 3.260496 1.097033 4.093086 3.100178 4.300097 3.512559 1.753849 1.788446 0.000000 2.450929 3.448158 3.251357 1.100156 4.431442 3.774317 3.297543 3.004534 3.626502 4.233463 0.000000 2.522648 3.231410 4.091282 1.097819 4.275537 3.062557 3.460803 4.235640 4.488418 4.947883 1.750073 0.000000 2.542129 4.081684 3.474824 1.095984 4.966442 4.288664 4.375868 3.696672 3.435907 4.498803 1.759235 1.787502 0.000000 2.433554 3.498461 3.448151 3.436156 3.696175 3.689017 4.476755 4.427936 3.527795 3.742893 4.412444 3.763564 3.484447 0.000000 5.733280 6.681696 5.608242 6.973536 6.356630 7.086106 7.622138 6.687071 5.237132 5.357047 7.808295 7.506059 6.769486 3.817297 0.000000 3.354077 3.222674 4.573569 4.627785 3.032859 3.086847 4.320319 5.471290 5.028453 4.506445 5.525824 4.619070 5.048544 2.084662 4.498754 0.000000 3.307436 4.167413 3.266538 4.849201 3.869808 4.724232 5.055520 4.358087 3.252038 2.996554 5.587325 5.432499 4.939048 2.064623 2.592606 2.832300 0.000000 3.338913 4.203975 4.882016 3.241408 4.775351 3.895388 5.076479 5.622693 4.976900 5.454676 4.336559 3.010727 3.157420 2.113242 5.463630 3.039696 4.166244 0.000000 3.335859 5.010190 3.702393 3.617605 5.377619 5.339233 5.765261 4.573247 3.171816 4.295940 4.480297 4.224558 3.044278 2.095932 3.962073 4.164281 3.015263 2.890089 0.000000 6.450041 7.213273 6.303578 7.798455 6.764984 7.603784 8.162803 7.376005 6.008408 5.920342 8.627168 8.299395 7.661304 4.562376 0.973532 4.888872 3.193835 6.212158 4.914318 0.000000 6.235200 7.367765 5.979845 7.323152 7.119008 7.801311 8.272140 7.025044 5.442086 5.814954 8.134948 7.912696 6.985320 4.361545 0.972856 5.321729 3.267046 5.884927 4.031615 1.555927 0.000000 3.877888 3.656967 4.769655 5.369083 3.176510 3.690482 4.716863 5.706740 5.218297 4.480996 6.206761 5.469236 5.787510 2.621443 4.118988 0.977975 2.604791 3.930408 4.608592 4.348752 5.025370 0.000000 3.253382 2.615458 4.631408 4.490732 2.443197 2.300717 3.672921 5.391167 5.264957 4.570045 5.294029 4.359686 5.099425 2.699774 5.415144 0.975790 3.513145 3.350712 4.779500 5.786864 6.243038 1.565570 0.000000 4.243910 5.167731 4.116622 5.647291 4.854205 5.665724 6.072737 5.206782 3.900622 3.847706 6.426094 6.225435 5.592380 2.637762 1.579270 3.422380 1.020542 4.602907 3.179921 2.236792 2.273640 3.101663 4.236697 0.000000 3.230805 4.187328 2.653085 4.825457 3.879140 4.932150 4.917892 3.707584 2.586108 2.250025 5.404034 5.557808 4.930212 2.679286 3.110588 3.579142 0.973610 4.768559 3.260566 3.694038 3.634924 3.352108 4.106093 1.614732 0.000000 4.143573 4.718780 5.735662 4.117934 5.203756 4.239054 5.638284 6.501831 5.872780 6.217240 5.196692 3.728433 4.092062 2.707804 5.703770 3.069080 4.656188 0.976966 3.667867 6.361348 6.171970 3.955585 3.383448 5.003777 5.376524 0.000000 3.231004 4.013177 4.910138 2.683664 4.769150 3.614673 4.738679 5.487370 5.092957 5.595358 3.727508 2.212271 2.699850 2.755358 6.335186 3.586070 4.805588 0.975209 3.402328 7.100358 6.746705 4.528674 3.656096 5.358974 5.288929 1.572667 0.000000 3.305108 5.123989 3.265466 3.490472 5.526760 5.598498 5.733101 4.021697 2.536244 3.964367 4.164314 4.292204 2.840933 2.748418 4.437046 4.816567 3.334694 3.622334 0.974557 5.392458 4.417929 5.218386 5.342972 3.569916 3.292234 4.485374 3.952476 0.000000 3.915137 5.561149 4.497519 3.772038 6.041553 5.744870 6.301570 5.276116 3.976383 5.184056 4.670434 4.223623 3.021741 2.665841 4.591007 4.646897 3.905481 2.711650 0.977012 5.538832 4.579148 5.203842 5.240859 4.006895 4.224240 3.433760 3.172415 1.571165 0.000000 C3H19O5RhSi(2+) 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 0 0 0 0 0 0 0 0 0 247.02010000000004 AuxInfo=1/0/N:2,3,4,1;15;16;17;18;19;14/E:(1,2,3);;;;;;/CRV:4.3;;;;;;/rA:29SiCCCHHHHHHHHHRhOO3O3O3O3HHHHHHHHHH/rB:s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;;s14;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9093056 0.5286579 0.5014616 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -900.970897531402 -901.211591227703 -0.240693696302 -901.486441604239 -0.274850376535 -899.041869829232 2.444571775006 -901.611534570902 -2.569664741669 -901.753354926118 -0.141820355217 -901.760816462579 -0.007461536461 -901.761354689867 -0.000538227288 -901.761400531990 -0.000045842123 -901.761402712569 -0.000002180579 -901.761403098143 -0.000000385574 -901.761403117702 -0.000000019559 -901.761403122663 -0.000000004961 -901.761403124342 -0.000000001679 -901.761403124663 -0.000000000321 -901.761403124725 -0.000000000062 -901.761403124693 0.000000000032 -901.761403125 17 8.276490252509e+02 -3.916093116592e+03 1.262946961005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212482 IEndB= 212482 NGot= 419430400 MDV= 419298315 LenX= 419298315 LenY= 419234370 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. Fock matrices will be formed incrementally for 20 cycles. PT902.900S Thu Apr 6 16:58:19 2017 -66.15839 -19.24765 -19.24681 -19.24505 -19.22510 -19.19954 -10.18304 -10.18163 -10.18136 -5.31094 -3.67180 -3.66793 -3.66791 -3.29180 -2.05205 -2.04940 -2.02395 -1.10202 -1.09772 -1.09576 -1.07765 -1.05452 -0.73994 -0.70599 -0.70469 -0.61830 -0.61606 -0.61441 -0.60279 -0.57564 -0.53667 -0.53067 -0.50175 -0.49605 -0.49259 -0.44281 -0.44049 -0.43625 -0.43249 -0.42919 -0.41892 -0.41246 -0.40799 -0.40277 -0.40219 -0.39249 -0.36271 -0.34254 -0.33920 -0.29919 -0.29657 -0.29124 -0.28774 -0.11194 -0.08274 -0.04461 -0.01903 -0.01826 -0.00403 0.01764 0.02443 0.02900 0.03434 0.04214 0.05250 0.05949 0.06087 0.06586 0.06870 0.07655 0.07984 0.08517 0.08987 0.09128 0.09655 0.10266 0.10589 0.11095 0.11372 0.12246 0.12796 0.13407 0.13765 0.14369 0.14774 0.15259 0.15780 0.16302 0.16696 0.17065 0.17908 0.18255 0.18873 0.19766 0.20315 0.20667 0.21222 0.21345 0.22065 0.22981 0.23467 0.24757 0.24952 0.25303 0.26044 0.26996 0.27468 0.27860 0.28283 0.29076 0.29922 0.30688 0.32170 0.32619 0.33497 0.34360 0.34390 0.35345 0.36206 0.36440 0.38343 0.38659 0.39735 0.40067 0.41931 0.43046 0.44827 0.45716 0.46148 0.48359 0.53303 0.55615 0.56202 0.57319 0.71586 0.71772 0.72940 0.73630 0.74426 0.77590 0.78010 0.78249 0.79893 0.81106 0.84695 0.85359 0.87274 0.89003 0.94248 0.95308 0.96541 0.97963 0.98439 0.99190 0.99355 1.00564 1.01449 1.01621 1.02032 1.02457 1.04436 1.05591 1.06957 1.08153 1.09334 1.11221 1.11521 1.13750 1.14067 1.14513 1.15130 1.17299 1.18307 1.18927 1.19130 1.20752 1.22188 1.22369 1.23770 1.24644 1.26389 1.28552 1.30663 1.31074 1.33490 1.35174 1.36845 1.39227 1.43015 1.55343 1.59687 1.63368 1.63717 1.65161 1.66358 1.67706 1.69077 1.69801 1.70610 1.72078 1.74540 1.75442 1.77644 1.78314 1.80376 1.80981 1.83371 1.84260 1.85747 1.86953 1.89392 2.01978 2.04184 2.06271 2.12603 2.18954 2.23714 2.25393 2.25713 2.27199 2.27410 2.27865 2.28086 2.28508 2.29751 2.30397 2.30712 2.30870 2.31816 2.44397 2.60412 2.61445 2.62238 2.63899 2.69767 2.81505 36.94752 37.16201 37.24749 48.61757 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 21 22 23 24 25 26 27 28 29 Si C C C H H H H H H H H H Rh O O O O O H H H H H H H H H H 1.306781 -1.023927 -1.020192 -0.991926 0.257310 0.250388 0.258117 0.259849 0.249524 0.245903 0.258342 0.237847 0.263724 0.249639 -1.033803 -0.812683 -0.953593 -0.847155 -0.847749 0.536355 0.533689 0.572847 0.562210 0.648802 0.558781 0.575466 0.559755 0.571409 0.574291 2.00000 4.0627 -1.6535 -0.7422 4.4486 -31.5131 -52.6322 -50.0155 12.0357 -2.2731 -0.4675 13.2072 -7.9120 -5.2952 12.0357 -2.2731 -0.4675 207.2699 -74.7260 0.3926 14.5881 36.3879 -4.2860 33.7095 -16.2224 -1.0979 3.7909 -793.5017 -584.9673 -453.0216 226.8814 -24.8347 59.6994 -15.0500 -15.8165 18.2341 -348.5313 -346.1934 -230.2092 -3.2720 -5.8892 16.7920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-KIMIK2005 MBESORA 2017-04-06T00:00:00.000+02:00 0 Bitartekari zentralaren dobletea base handiagoa erabiliz: 2 1 Version=EM64L-G09RevD.01 State=1-A HF=-901.7614031 RMSD=8.159e-09 Dipole=-1.7079818,0.1377471,-0.3564884 Quadrupole=3.2312094,0.642478,-3.8736875,11.8229458,1.5021588,1.1568111 PG=C01 [X(C3H19O5Rh1Si1)] @ 0 1.40768397 0.04157315 0.04178813 0 2.05427989 0.17444756 1.80021959 0 1.56334561 -1.69606864 -0.66374252 0 2.13061489 1.36450291 -1.08649132 0 1.62569579 -0.56914725 2.4822046 0 1.95004855 1.17999941 2.22830084 0 3.13615137 -0.02509639 1.7685413 0 2.62437349 -1.86719812 -0.89838048 0 1.0150216 -1.86142685 -1.59940246 0 1.2857712 -2.47305586 0.05925511 0 3.15410932 1.05609636 -1.34666171 0 2.23382832 2.33926453 -0.59213024 0 1.59586229 1.49703446 -2.03393809 0 -0.98073631 0.50538769 0.09189097 0 -4.02223843 -1.78662168 -0.16833014 0 -1.10142035 0.71871887 2.16209445 0 -1.51454987 -1.4642366 0.40540709 0 -0.74280154 2.58312212 -0.21175162 0 -1.22429791 0.35167678 -1.98415902 0 -4.61545109 -2.22669437 0.46586244 0 -4.3985218 -1.95176222 -1.05013975 0 -1.50718148 -0.05729116 2.59752673 0 -0.2943674 0.93018114 2.6681723 0 -2.47596299 -1.66731698 0.129817 0 -0.94421789 -2.17345343 0.05950473 0 -1.2745521 3.18535892 0.34413901 0 0.13672875 2.98978408 -0.32168212 0 -0.63579605 -0.18474416 -2.54601234 0 -1.38155542 1.194942 -2.45183993