Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 147 C1[X(C23H18CrN7O2)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 458.28789999999987 2 4 AuxInfo=1/1/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;31,38,32,42,37,39,34,35,33,41,36,40;1;49,50/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:51CrC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOOH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;;s31;s1s32;s33;s34;s1s35;s36;s37;s38;s35s39;s34;s31s41;s31;s32;s37;s38;s39;s42;s1;s49;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423327/Gau-12381.inp" -scrdir="/localscratch/423327/" chk=Cr_32a_31_OOH_HSbgas.chk nprocshared=40 mem=100GB #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,74=-35,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Cr_32a_31_OOH/Cr_32a_31_OOH.com auto ge 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 12 1 1 1 1 1 1 1 1 1 1 1 12 12 14 12 12 14 12 12 12 14 14 12 1 1 1 1 1 1 16 16 1 51.9405097 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 0 1 1 1 1 1 1 1 1 1 1 1 0 0 2 0 0 2 0 0 0 2 2 0 1 1 1 1 1 1 0 0 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 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 /ichec/packages/gaussian/09e01/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= 20100 NPrTT= 110860 LenC2= 16718 LenP2D= 52121. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 603 RedAO= T EigKep= 6.13D-05 NBF= 603 NBsUse= 603 1.00D-06 EigRej= -1.00D+00 NBFU= 603 (5D, 7F) 20 21 22 23 24 25 26 27 28 29 30 43 44 45 46 47 48 51 6-31g(d,p) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 31 32 34 35 37 38 39 42 6-31g(d) 1 lanl2dz F 1 1.0 1.9410000000e+00 1.0000000000e+00 49 50 6-31+g(d) 16 17 18 33 36 40 41 6-31+g(d) 1 24 14 D and up 1 2 2 329.2720539 59.5487597 14.8265966 -10.00000000 -57.94093980 -10.26232850 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 100.0260653 67.8468124 34.6771006 7.6757005 7.2077427 3.00000000 25.25345990 210.64723660 235.28195870 -152.53434610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 47.9723321 59.6224873 26.0432600 6.5582692 6.1268236 5.00000000 5.63902660 164.83621980 106.01680180 -69.85854680 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 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. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 7 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 7 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 7 No pseudopotential on this center. 41 7 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 8 No pseudopotential on this center. 50 8 No pseudopotential on this center. 51 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 470 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 51 51 51 1.00e+00 60 F C23H18CrN7O2(2+,4) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 458.28789999999987 AuxInfo=1/1/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;31,38,32,42,37,39,34,35,33,41,36,40;1;49,50/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:51CrC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOOH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;;s31;s1s32;s33;s34;s1s35;s36;s37;s38;s35s39;s34;s31s41;s31;s32;s37;s38;s39;s42;s1;s49;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1614147 0.1447614 0.1140017 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= 619 622 628 630 633 MxSgAt= 51 MxSgA2= 51. 1 open 1 1 1 -1506.95190197580 -1506.95222835630 -0.000326380497 -1506.96130847267 -0.009080116374 -1506.96588310986 -0.004574637187 -1506.96851386418 -0.002630754324 -1506.96863592385 -0.000122059664 -1506.96866442142 -0.000028497573 -1506.96866831472 -0.000003893297 -1506.96866908511 -0.000000770388 -1506.96866915781 -0.000000072702 -1506.96866918055 -0.000000022736 -1506.96866919581 -0.000000015264 -1506.96866919824 -0.000000002426 -1506.96866919879 -0.000000000554 -1506.96866919892 -0.000000000129 -1506.96866919896 -0.000000000042 -1506.96866919895 0.000000000014 -1506.96866920 17 3.7899 1.454690142206e+03 -1.081295953874e+04 4.166351834049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1265087 IEndB= 1265087 NGot= 13421772800 MDV= 13420922178 LenX= 13420922178 LenY= 13420511938 Requested convergence on RMS density matrix=1.00D-08 within 64 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. 3.7899 alpha 111 112 113 114 115 116 117 118 119 120 121 122 123 O O O O O O O O V V V V V -0.489577 -0.487514 -0.485495 -0.476757 -0.475603 -0.461924 -0.436701 -0.429788 -0.323763 -0.320575 -0.309881 -0.300526 -0.293683 1.703713 2.420537 3.543138 3.406286 2.760583 1.568647 3.346697 3.189786 1.713035 1.754152 1.507744 1.636811 5.170285 beta 111 112 113 114 115 116 117 118 119 120 121 122 123 O O O O O V V V V V V V V -0.488716 -0.474762 -0.463222 -0.458206 -0.432291 -0.335295 -0.328845 -0.317557 -0.306561 -0.296876 -0.286192 -0.274394 -0.272606 1.875994 2.026825 1.308457 2.439495 2.742667 2.003115 1.843089 1.947805 2.007268 1.994422 1.973914 3.569288 1.598776 1.454690142206D+03 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cr C C C C C C C C C C C C C C N N N C H H H H H H H H H H H C C N C C N C C C N N C H H H H H H O O H 53 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 13 1 1 1 1 1 1 1 1 1 1 1 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 17 17 1 -0.00001 -0.00079 0.00214 -0.00180 0.00195 0.00434 -0.00221 0.00296 -0.00224 0.00415 0.00252 -0.00231 0.00273 -0.00131 0.00776 -0.03193 -0.04039 -0.03362 0.00720 0.00010 -0.00025 -0.00018 0.00000 -0.00037 -0.00002 -0.00011 -0.00031 0.00017 -0.00045 -0.00044 -0.00277 0.00397 -0.02821 0.00293 0.00168 -0.02138 0.00434 -0.00110 0.00200 -0.00092 -0.00168 0.00338 0.00032 -0.00070 -0.00042 0.00016 -0.00029 -0.00046 0.04132 0.00794 0.00150 0.00071 -0.29759 0.80304 -0.67312 0.72961 1.62549 -0.82649 1.10749 -0.83757 1.55678 0.94612 -0.86469 1.02285 -0.49009 2.90718 -3.43919 -4.34963 -3.62145 2.69747 0.15255 -0.36994 -0.27536 0.00251 -0.54691 -0.02988 -0.16927 -0.45699 0.24661 -0.67109 -0.66144 -1.03863 1.48795 -3.03838 1.09618 0.62780 -2.30268 1.62798 -0.41250 0.74954 -0.09900 -0.18121 1.26490 0.47519 -1.03860 -0.62303 0.23135 -0.43087 -0.69045 -8.34988 -1.60483 2.23239 0.00025 -0.10619 0.28654 -0.24019 0.26034 0.58001 -0.29491 0.39518 -0.29886 0.55550 0.33760 -0.30854 0.36498 -0.17487 1.03735 -1.22719 -1.55205 -1.29222 0.96253 0.05444 -0.13201 -0.09825 0.00089 -0.19515 -0.01066 -0.06040 -0.16307 0.08800 -0.23946 -0.23602 -0.37061 0.53094 -1.08417 0.39115 0.22401 -0.82165 0.58090 -0.14719 0.26745 -0.03532 -0.06466 0.45135 0.16956 -0.37060 -0.22231 0.08255 -0.15375 -0.24637 -2.97945 -0.57264 0.79657 0.00024 -0.09927 0.26787 -0.22453 0.24337 0.54220 -0.27569 0.36942 -0.27938 0.51929 0.31559 -0.28843 0.34118 -0.16348 0.96973 -1.14719 -1.45088 -1.20798 0.89978 0.05089 -0.12340 -0.09185 0.00084 -0.18243 -0.00997 -0.05646 -0.15244 0.08226 -0.22385 -0.22063 -0.34645 0.49633 -1.01349 0.36565 0.20941 -0.76809 0.54304 -0.13759 0.25002 -0.03302 -0.06044 0.42193 0.15851 -0.34644 -0.20782 0.07717 -0.14372 -0.23031 -2.78522 -0.53531 0.74464 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 -0.081978 -0.003203 -0.009445 0.000756 -0.005858 0.015661 0.009721 -0.001823 0.008577 0.011146 -0.012466 0.000652 -0.011552 -0.001867 -0.020443 -0.010071 0.036570 -0.011612 -0.021313 -0.002820 -0.002215 0.000927 0.004847 0.005327 0.004027 -0.000282 -0.002880 -0.002494 -0.000889 -0.004967 0.012481 0.006478 0.053714 0.015764 -0.000324 -0.011530 -0.020317 -0.002104 -0.009141 0.001024 0.011904 -0.003572 0.004488 0.005680 -0.007126 -0.002733 -0.001545 0.005804 0.592609 -0.026385 -0.012584 0.010695 0.012457 -0.001044 0.005704 0.008377 -0.019428 -0.001917 -0.014470 -0.001014 -0.014970 0.011650 0.008796 -0.002098 0.014175 0.018814 0.049404 0.002192 0.043350 0.023277 0.006055 0.004343 0.002240 -0.001855 -0.003522 -0.001037 0.003440 0.004960 0.005729 0.014700 0.019224 -0.014858 0.006318 -0.048756 0.008512 -0.002271 -0.040709 -0.000719 -0.009741 0.010345 -0.008531 -0.013364 0.019397 -0.003159 -0.014233 -0.012904 -0.003006 -0.002134 -0.002169 -0.241865 0.012264 -0.007272 0.071283 -0.009254 0.010490 -0.006459 -0.002519 0.003767 -0.007804 0.016293 -0.007563 0.003824 0.000816 -0.009448 0.013650 -0.012308 0.001628 -0.039333 -0.038762 -0.031738 -0.001965 -0.003235 -0.002128 -0.003167 -0.002992 -0.001805 -0.002990 -0.003158 -0.002080 -0.003235 -0.013811 -0.014257 0.002377 -0.012796 -0.004958 -0.024276 0.002595 0.052239 0.021036 0.011845 -0.001203 0.007507 0.001460 -0.015825 -0.001329 0.008554 0.020030 0.005738 0.003679 -0.003635 -0.350743 0.014121 0.019856 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 -0.025682 0.000886 0.003229 0.005973 0.023909 0.016581 0.003278 -0.000747 -0.004519 -0.019710 -0.021327 -0.005182 -0.002374 0.000974 0.010678 0.004965 -0.002483 -0.000746 -0.006146 -0.000896 0.002418 0.004660 0.003103 -0.000514 -0.003792 -0.004246 -0.001671 0.001704 0.018207 -0.016438 -0.001115 -0.001744 -0.002789 0.000485 -0.000449 -0.000875 0.000903 -0.000093 0.000687 0.000254 -0.000928 0.000964 -0.000538 -0.002251 -0.000492 -0.000005 0.000065 -0.000321 0.069401 -0.049398 0.004695 -0.031325 -0.001130 0.004214 -0.001737 -0.002085 -0.005944 -0.004265 0.004043 -0.004200 -0.005957 0.000563 -0.002626 0.005532 -0.002310 0.006807 -0.005931 -0.025703 -0.004618 0.004835 -0.000066 0.000008 -0.000929 -0.001918 -0.001846 -0.001803 -0.000835 0.000087 -0.000092 -0.001939 -0.001420 -0.004892 -0.018385 -0.015394 0.012429 0.023288 0.014748 -0.001878 0.001218 0.004272 0.004877 -0.001721 -0.000431 -0.003174 -0.019849 -0.012800 0.000090 0.003106 -0.000167 -0.051177 0.056270 -0.005204 -0.078329 0.000300 -0.001089 -0.001834 -0.007092 -0.005883 -0.000757 -0.000201 0.001168 0.007591 0.006964 0.002165 -0.000199 0.000786 0.000348 0.002004 0.001272 -0.005070 -0.001695 0.000140 -0.000541 -0.001030 -0.000704 0.000108 0.000896 0.001199 0.000696 0.000005 -0.002733 0.002569 0.001132 -0.001276 0.002557 -0.001493 -0.000936 0.001111 -0.000317 0.000747 -0.000695 0.000277 0.001379 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N218 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Cr_32a_31_OOH/Cr_32a_31_OOH.com auto generated 2 4 Version=ES64L-G09RevE.01 State=4-A HF=-1506.9686692 S2=3.789906 S2-1=0. 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