Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 147 C1[X(C25H19FeN4O2)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 444.1380999999997 1 5 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;29,30,28,31,26,25,33,27,32,24;44,43,45,42,46,41;1/E:(14,15);;(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.2;/rA:51FeO1C3OC3C3C3C3C3C3C3C3C3C3N2NHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s28;s29;s30;s27s31;s24s32;s25;s26;s28;s29;s30;s31;s33;;s41;s42;s43;s44;s41s45;s42;s43;s44;s45;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423462/Gau-38720.inp" -scrdir="/localscratch/423462/" chk=Fe_31a_23_VAC_HSgas.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/Fe_31a_23_VAC/Fe_31a_23_VAC.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 56 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 55.9349393 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 0 0 0 0 0 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 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= 19306 NPrTT= 106660 LenC2= 15001 LenP2D= 46381. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 582 RedAO= T EigKep= 3.54D-04 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 (5D, 7F) 17 18 19 20 21 22 23 34 35 36 37 38 39 40 47 48 49 50 51 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 25 26 27 28 29 30 31 32 33 42 43 44 45 46 6-31g(d) 1 lanl2dz F 1 1.0 2.4620000000e+00 1.0000000000e+00 2 4 6-31+g(d) 15 16 24 41 6-31+g(d) 1 26 16 D and up 1 2 2 392.6149787 71.1756979 17.7320281 -10.00000000 -63.26675180 -10.96133380 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 126.0571895 138.1264251 54.2098858 9.2837966 8.6289082 3.00000000 18.17291370 339.12311640 317.10680120 -207.34216490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 83.1759490 106.0559938 42.8284937 8.7701805 8.0397818 5.00000000 5.95359300 294.26655270 154.42446350 -95.31642490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 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 7 No pseudopotential on this center. 16 7 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. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 7 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 7 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 461 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 C25H19FeN4O2(1+,5) 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 0 444.1380999999997 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;29,30,28,31,26,25,33,27,32,24;44,43,45,42,46,41;1/E:(14,15);;(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.2;/rA:51FeO1C3OC3C3C3C3C3C3C3C3C3C3N2NHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s28;s29;s30;s27s31;s24s32;s25;s26;s28;s29;s30;s31;s33;;s41;s42;s43;s44;s41s45;s42;s43;s44;s45;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1903082 0.0900255 0.0843442 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= 598 598 598 598 598 MxSgAt= 51 MxSgA2= 51. 1 open 1 1 1 -1456.98802068780 -1456.91104470046 0.076975987338 -1457.00824129743 -0.097196596967 -1457.00907272621 -0.000831428783 -1457.01023051617 -0.001157789957 -1457.01029567949 -0.000065163317 -1457.01031391067 -0.000018231186 -1457.01032407181 -0.000010161132 -1457.01033359914 -0.000009527339 -1457.01034886932 -0.000015270174 -1457.01037660808 -0.000027738759 -1457.01040258408 -0.000025976002 -1457.01041269350 -0.000010109423 -1457.01041953017 -0.000006836672 -1457.01042582295 -0.000006292779 -1457.01042809429 -0.000002271336 -1457.01043059258 -0.000002498287 -1457.01043445280 -0.000003860219 -1457.01043881619 -0.000004363392 -1457.01044022288 -0.000001406689 -1457.01044043059 -0.000000207712 -1457.01044049209 -0.000000061497 -1457.01044052168 -0.000000029592 -1457.01044052404 -0.000000002366 -1457.01044052587 -0.000000001826 -1457.01044052677 -0.000000000902 -1457.01044052696 -0.000000000189 -1457.01044052706 -0.000000000104 -1457.01044052714 -0.000000000076 -1457.01044052718 -0.000000000034 -1457.01044052720 -0.000000000025 -1457.01044052722 -0.000000000016 -1457.01044052721 0.000000000010 -1457.01044052720 0.000000000009 -1457.01044053 34 6.0146 1.395210100572e+03 -9.889780665727e+03 3.773924136050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1181022 IEndB= 1181022 NGot= 13421772800 MDV= 13420978545 LenX= 13420978545 LenY= 13420596003 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. 6.0146 alpha 108 109 110 111 112 113 114 115 116 117 118 119 120 121 O O O O O O O O O V V V V V -0.370866 -0.370433 -0.363181 -0.354021 -0.350023 -0.333862 -0.331638 -0.329696 -0.300848 -0.199628 -0.182009 -0.174297 -0.165020 -0.162430 1.913001 2.885447 2.097361 1.588574 3.445912 3.465479 2.590650 1.283307 2.897194 1.615934 1.485882 1.472246 1.640902 1.608919 beta 108 109 110 111 112 113 114 115 116 117 118 119 120 121 O O O O O V V V V V V V V V -0.351534 -0.332704 -0.330195 -0.307944 -0.305847 -0.202722 -0.194410 -0.190089 -0.176181 -0.174462 -0.162355 -0.159403 -0.156268 -0.149170 2.494188 2.248791 1.253754 5.192949 3.283945 2.657977 4.306730 4.444974 2.710408 1.616997 1.997534 2.484344 4.693423 2.819100 1.395210100572D+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 Fe O C O C C C C C C C C C C N N H H H H H H H N C C C C C C C C C H H H H H H H N C C C C C H H H H H 57 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00002 0.00571 -0.00259 0.05772 -0.00309 0.00091 -0.00049 0.00178 -0.00297 -0.00180 0.00075 0.00000 0.00217 0.00081 0.06539 0.07329 0.00042 0.00011 0.00037 0.00029 0.00001 0.00025 0.00074 0.02929 0.00281 0.00171 0.00007 -0.00007 0.00020 -0.00006 0.00030 0.00074 0.00099 0.00057 0.00011 0.00001 -0.00002 0.00002 -0.00002 0.00046 0.06923 -0.00026 0.00263 -0.00110 0.00230 -0.00115 0.00072 0.00020 0.00012 0.00020 0.00065 0.00077 -0.86513 -0.72693 -8.74718 -0.86963 0.25482 -0.13668 0.50072 -0.83606 -0.50725 0.21070 0.00135 0.60928 0.22899 5.28158 5.92024 0.46462 0.12557 0.41092 0.32495 0.01553 0.28278 0.82314 2.36569 0.78866 0.47945 0.02081 -0.01882 0.05554 -0.01790 0.08318 0.20845 0.27818 0.64093 0.12583 0.00681 -0.02592 0.02402 -0.02267 0.51261 5.59209 -0.07276 0.73957 -0.30934 0.64683 -0.32292 0.80062 0.21881 0.13837 0.22319 0.72530 0.00027 -0.30870 -0.25939 -3.12121 -0.31031 0.09092 -0.04877 0.17867 -0.29833 -0.18100 0.07518 0.00048 0.21741 0.08171 1.88460 2.11249 0.16579 0.04481 0.14663 0.11595 0.00554 0.10090 0.29372 0.84414 0.28141 0.17108 0.00743 -0.00672 0.01982 -0.00639 0.02968 0.07438 0.09926 0.22870 0.04490 0.00243 -0.00925 0.00857 -0.00809 0.18291 1.99540 -0.02596 0.26390 -0.11038 0.23080 -0.11523 0.28568 0.07808 0.04937 0.07964 0.25880 0.00026 -0.28858 -0.24248 -2.91774 -0.29008 0.08500 -0.04559 0.16702 -0.27888 -0.16920 0.07028 0.00045 0.20323 0.07638 1.76174 1.97478 0.15498 0.04189 0.13707 0.10839 0.00518 0.09432 0.27457 0.78911 0.26307 0.15993 0.00694 -0.00628 0.01853 -0.00597 0.02774 0.06953 0.09279 0.21379 0.04197 0.00227 -0.00864 0.00801 -0.00756 0.17099 1.86532 -0.02427 0.24670 -0.10318 0.21576 -0.10771 0.26706 0.07299 0.04615 0.07445 0.24193 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 -0.874743 0.010604 0.009845 -0.225889 0.025014 0.009704 0.013874 0.014047 0.036080 0.020142 0.002985 -0.000798 -0.005851 -0.016394 -0.029640 0.185140 0.004439 0.004833 0.007419 0.003647 -0.000692 -0.003695 -0.013828 0.121280 0.018945 0.010729 0.008465 0.004413 0.002546 0.003924 0.005752 0.014874 0.037574 0.000485 0.003754 0.002871 0.002203 0.002390 0.004933 0.024931 -0.083598 -0.020552 -0.005990 -0.008080 -0.005458 -0.017227 -0.010543 -0.003399 -0.002441 -0.003150 -0.009809 2.089914 -0.031374 0.022437 0.327194 0.006898 -0.005026 -0.000915 -0.008281 -0.004740 0.002794 0.004245 0.006638 0.012796 0.034839 0.106244 -0.101346 -0.000350 -0.002074 -0.003215 0.000433 0.003102 0.007133 0.029108 -0.058462 -0.006457 -0.004696 -0.004466 -0.002117 -0.001500 -0.001874 -0.002645 -0.007412 -0.019470 0.006470 -0.001224 -0.001353 -0.001109 -0.001168 -0.002358 -0.013836 -0.085208 -0.015566 -0.007665 -0.004671 -0.005389 -0.008700 -0.008314 -0.003313 -0.002185 -0.001523 0.002992 -1.215171 0.020770 -0.032282 -0.101306 -0.031912 -0.004677 -0.012959 -0.005767 -0.031340 -0.022936 -0.007230 -0.005841 -0.006945 -0.018444 -0.076604 -0.083794 -0.004089 -0.002759 -0.004204 -0.004079 -0.002410 -0.003438 -0.015279 -0.062818 -0.012488 -0.006033 -0.003998 -0.002297 -0.001046 -0.002050 -0.003107 -0.007463 -0.018104 -0.006956 -0.002530 -0.001518 -0.001093 -0.001222 -0.002575 -0.011095 0.168806 0.036118 0.013655 0.012750 0.010847 0.025927 0.018857 0.006712 0.004626 0.004673 0.006816 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 0.844253 0.030453 0.028814 -0.066295 0.024291 0.008575 0.001681 -0.002066 -0.018726 -0.023123 -0.010594 -0.005899 -0.005830 -0.002318 -0.112029 0.039406 0.005567 0.000988 -0.003240 -0.005793 -0.003154 -0.000732 0.011744 0.034244 0.022121 0.006873 0.002256 0.000951 0.000147 -0.000688 -0.002212 -0.000445 -0.003081 0.020928 0.004595 0.001189 0.000100 -0.000758 -0.003058 -0.017888 -0.010112 0.009655 -0.002031 0.005227 -0.001163 0.014573 0.009786 0.000714 0.000282 0.001518 0.014016 0.194099 -0.007744 0.011503 -0.030135 0.009974 0.004277 0.003596 0.001666 0.000711 -0.002468 -0.001655 -0.000961 -0.001109 0.000630 -0.022122 0.031769 0.002310 0.000998 0.000497 -0.000706 -0.000619 -0.000142 0.002861 -0.022910 -0.014753 -0.005042 -0.001621 -0.000743 0.000021 0.000666 0.001811 0.001423 0.013944 -0.014009 -0.003376 -0.000908 -0.000094 0.000654 0.002877 0.020356 -0.007290 0.014360 0.002451 -0.000059 -0.003421 -0.013633 0.017789 0.002675 -0.000134 -0.002754 -0.014890 0.626202 -0.015374 0.016645 0.141464 0.011244 0.001020 0.003006 -0.000789 0.005650 0.004516 0.001947 0.002480 0.004161 0.014006 0.035168 -0.000973 0.001640 0.000280 -0.000124 0.000609 0.001150 0.002516 0.010407 0.001863 -0.009922 -0.001668 0.000228 -0.000385 0.000987 -0.000411 0.000399 -0.000153 -0.000538 -0.016785 -0.002109 -0.000262 0.000037 -0.000150 -0.001110 -0.008428 -0.031391 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