Gaussian 16 23-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 21 21 48 48 415 (5D, 7F) def2TZVP 57 C1[X(C10H10Fe)] RTPSSTPSS def2TZVP SP #p tpsstpss/def2tzvp scf=(maxcycle=128,xqc) scrf(smd,solvent=acetonitrile) empiricaldispersion=gd3 175.952 0 1 AuxInfo=1/0/N:1,2,3,4,5;6,7,8,9,10;21/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21CCCCCCCCCCHHHHHHHHHHFe/rB:s1;s1;s2;s3s4;;s6;s6;s7;s8s9;s4;s2;s5;s3;s1;s7;s6;s8;s10;s9;s1s2s3s4s5s6s7s8s9s10;/rC:;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/mahikal/g16/TCp-D/Gau-23986.inp" -scrdir="/cluster/work/users/mahikal/g16/TCp-D/" LindaWorkers=c1-50-ib NProcShared=20 mem=78GB chk=/cluster/work/users/mahikal/chkfile/TCp-D.chk #p tpsstpss/def2tzvp scf=(maxcycle=128,xqc) scrf(smd,solvent=acetonitr 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,72=2,74=2523,124=31/1,2,3 4//1 5/5=2,7=128,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 TCp-D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 56 12.0000000 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 1.0078250 1.0078250 1.0078250 55.9349393 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) 0.10000e-02 0.10000e-05 F 472 A 415 A 692 472 919.4926234227 21 1.00e+00 60 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. One-electron integral symmetry used in STVInt Grimme-D3 -0.0187733683 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.952 AuxInfo=1/0/N:1,2,3,4,5;6,7,8,9,10;21/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21CCCCCCCCCCHHHHHHHHHHFe/rB:s1;s1;s2;s3s4;;s6;s6;s7;s8s9;s4;s2;s5;s3;s1;s7;s6;s8;s10;s9;s1s2s3s4s5s6s7s8s9s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.438245 0.000000 1.438232 2.327105 0.000000 2.327114 1.438232 2.327092 0.000000 2.327110 2.327104 1.438222 1.438219 0.000000 3.345569 3.813074 3.345552 4.075174 3.812973 0.000000 3.813143 4.075238 3.345663 3.812879 3.345466 1.438233 0.000000 3.345524 3.345565 3.813104 3.813074 4.075317 1.438220 2.327105 0.000000 4.075281 3.812915 3.813198 3.345326 3.345551 2.327115 1.438245 2.327110 0.000000 3.813042 3.345465 4.075399 3.345517 3.813182 2.327092 2.327105 1.438221 1.438231 0.000000 3.383070 2.260378 3.383096 1.092658 2.260485 4.799314 4.372301 4.372529 3.575117 3.575346 0.000000 2.260393 1.092647 3.383056 2.260479 3.383093 4.372611 4.799440 3.575493 4.372403 3.575347 2.722543 0.000000 3.383110 3.383075 2.260469 2.260397 1.092664 4.372444 3.575327 4.799503 3.575469 4.372707 2.722592 4.405202 0.000000 2.260427 3.383083 1.092656 3.383072 2.260431 3.575527 3.575719 4.372643 4.372847 4.799666 4.405222 4.405161 2.722617 0.000000 1.092647 2.260399 2.260482 3.383067 3.383100 3.575600 4.372776 3.575435 4.799530 4.372523 4.405139 2.722424 4.405250 2.722626 0.000000 4.372744 4.799462 3.575651 4.372350 3.575343 2.260477 1.092646 3.383092 2.260396 3.383057 4.943104 5.643549 3.527453 3.528075 4.943792 0.000000 3.575518 4.372658 3.575373 4.799377 4.372392 1.092658 2.260377 2.260486 3.383070 3.383096 5.643421 4.943593 4.943182 3.527585 3.527929 2.722539 0.000000 3.575374 3.575532 4.372538 4.372669 4.799519 2.260394 3.383075 1.092664 3.383111 2.260472 4.943520 3.527799 5.643601 4.943379 3.527512 4.405200 2.722588 0.000000 4.372533 3.575373 4.799612 3.575514 4.372770 3.383070 3.383083 2.260428 2.260428 1.092656 3.527660 3.527525 4.943677 5.643757 4.943315 4.405163 4.405221 2.722618 0.000000 4.799480 4.372406 4.372722 3.575219 3.575484 3.383066 2.260398 3.383100 1.092648 2.260483 3.527288 4.943249 3.527714 4.943741 5.643611 2.722426 4.405138 4.405252 2.722630 0.000000 2.037644 2.037617 2.037703 2.037582 2.037657 2.037592 2.037620 2.037660 2.037636 2.037695 2.821697 2.821770 2.821797 2.821890 2.821816 2.821779 2.821724 2.821804 2.821867 2.821795 0.000000 C10H10Fe 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 0 175.952 AuxInfo=1/0/N:1,2,3,4,5;6,7,8,9,10;21/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21CCCCCCCCCCHHHHHHHHHHFe/rB:s1;s1;s2;s3s4;;s6;s6;s7;s8s9;s4;s2;s5;s3;s1;s7;s6;s8;s10;s9;s1s2s3s4s5s6s7s8s9s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1627892 1.0947231 1.0947194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 471 468 469 471 471 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1650.88332347733 -1650.95747938009 -0.074155902760 -1648.67692143384 2.280557946247 -1651.12887889852 -2.451957464678 -1651.16234130994 -0.033462411422 -1651.16527208808 -0.002930778135 -1651.16923820871 -0.003966120633 -1651.16928569360 -0.000047484891 -1651.16928582224 -0.000000128632 -1651.16928583378 -0.000000011543 -1651.16928583513 -0.000000001347 -1651.16928583536 -0.000000000230 -1651.16928584 12 1.646766264561e+03 -5.745380083933e+03 1.527974819177e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 10468982784 LenX= 10468522812 LenY= 10468299556 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. PT1487.600S 2021-03-23T13:48:51.000 -255.20469 -29.60875 -25.49387 -25.47934 -25.47934 -9.99419 -9.99418 -9.99401 -9.99401 -9.99400 -9.99400 -9.99372 -9.99371 -9.99371 -9.99370 -3.26913 -2.09082 -2.05198 -2.05198 -0.82161 -0.80450 -0.65251 -0.65250 -0.65206 -0.65205 -0.49650 -0.49649 -0.48824 -0.48824 -0.48523 -0.47167 -0.37320 -0.36648 -0.36647 -0.35418 -0.35417 -0.33473 -0.33471 -0.33376 -0.33374 -0.32134 -0.24318 -0.24317 -0.22737 -0.22736 -0.17221 -0.15939 -0.15938 -0.04307 -0.04307 0.02249 0.02716 0.02716 0.03567 0.03567 0.06932 0.06933 0.07061 0.08686 0.08688 0.09756 0.10957 0.10958 0.12056 0.12057 0.14013 0.15963 0.16937 0.16938 0.17182 0.17184 0.17978 0.17980 0.20074 0.20075 0.20763 0.20765 0.22564 0.22565 0.22691 0.22694 0.25753 0.31085 0.31086 0.31496 0.32431 0.32431 0.32535 0.33205 0.33206 0.34080 0.35429 0.36658 0.39258 0.39258 0.39292 0.39293 0.39793 0.39988 0.39989 0.40908 0.40909 0.43207 0.43208 0.43421 0.43422 0.45486 0.46743 0.48207 0.48211 0.48929 0.48930 0.50706 0.50709 0.52890 0.52892 0.53084 0.53086 0.53807 0.53908 0.53910 0.55896 0.59215 0.60777 0.60779 0.62283 0.62284 0.64223 0.69406 0.69411 0.70147 0.70148 0.71885 0.71887 0.77205 0.77208 0.80308 0.80388 0.85932 0.86701 0.86703 0.88875 0.88876 0.89924 0.91066 0.91070 0.96216 0.96218 0.97952 0.97956 1.00451 1.00452 1.01464 1.06236 1.06237 1.06748 1.06750 1.07331 1.07332 1.10559 1.11917 1.11918 1.14177 1.14178 1.14344 1.14346 1.19086 1.19088 1.22795 1.22797 1.25179 1.25181 1.25704 1.27191 1.27192 1.27254 1.27309 1.34422 1.34423 1.36249 1.38773 1.38776 1.39072 1.39076 1.40801 1.44392 1.44490 1.44491 1.45821 1.45824 1.48164 1.48165 1.51020 1.53341 1.53341 1.56997 1.60316 1.60317 1.61996 1.61997 1.66133 1.70357 1.70359 1.71690 1.71694 1.72854 1.81705 1.81707 1.82088 1.82092 1.88592 1.93357 1.93362 1.93518 1.93525 1.95304 1.96547 1.96548 1.98275 2.07206 2.07213 2.11029 2.11030 2.12132 2.12133 2.15042 2.15044 2.16535 2.16537 2.20718 2.20722 2.24574 2.24575 2.32316 2.32321 2.34354 2.34355 2.38726 2.38727 2.41224 2.43031 2.43032 2.47553 2.48260 2.49090 2.49092 2.50049 2.53794 2.53794 2.54005 2.54007 2.54189 2.54191 2.61168 2.61168 2.61667 2.61668 2.64712 2.64716 2.65062 2.65066 2.66670 2.70671 2.70673 2.71970 2.74324 2.76510 2.76511 2.78697 2.79207 2.79208 2.79377 2.79378 2.81751 2.83287 2.84660 2.87989 2.87991 2.93306 2.93308 2.97841 2.98511 2.98514 2.98630 2.98631 3.00377 3.00381 3.01706 3.01707 3.05253 3.05254 3.07198 3.07330 3.07333 3.11727 3.11948 3.11952 3.12557 3.16582 3.17349 3.17353 3.18499 3.24538 3.24541 3.26763 3.26765 3.27084 3.29063 3.29064 3.29107 3.29110 3.30730 3.30730 3.32990 3.32991 3.34008 3.37545 3.37548 3.38948 3.39192 3.41522 3.41525 3.41669 3.41672 3.42156 3.42157 3.45295 3.45300 3.52984 3.52985 3.56600 3.56601 3.58412 3.58414 3.61562 3.65560 3.65563 3.71656 3.78878 3.78880 3.87599 3.87601 3.87916 3.89420 3.89421 3.94531 3.94535 4.01245 4.01247 4.06362 4.06369 4.07260 4.08184 4.08186 4.10511 4.10512 4.12511 4.12519 4.13002 4.13003 4.14381 4.14384 4.14695 4.14697 4.21579 4.24540 4.24543 4.27843 4.27848 4.27861 4.27864 4.30863 4.32646 4.32649 4.35695 4.40574 4.42329 4.48757 4.55973 4.55975 4.58401 4.58409 4.69898 4.69900 4.74296 4.74299 4.75997 4.76001 4.88295 4.88295 5.03533 5.03536 5.05492 5.05498 5.07971 5.07974 5.09071 5.22650 5.23835 5.26361 5.26370 5.27150 5.27158 5.33789 5.75589 22.33850 22.39620 22.39942 22.39944 22.58129 22.58130 22.60059 22.60062 22.74044 22.74050 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 C C C C C C C C C C H H H H H H H H H H Fe -0.150007 -0.149228 -0.149485 -0.149558 -0.149544 -0.149582 -0.149238 -0.149548 -0.149989 -0.149467 0.139147 0.139099 0.139146 0.139186 0.139224 0.139099 0.139148 0.139146 0.139186 0.139224 0.104040 -0.00000 -0.0000 -0.0001 0.0002 0.0002 -81.8319 -65.8169 -65.8159 -0.0021 0.0042 0.0015 -10.6770 5.3380 5.3390 -0.0021 0.0042 0.0015 -0.0000 -0.0001 0.0003 0.0000 0.0007 -0.0019 0.0000 -0.0000 0.0001 0.0000 -1159.6117 -374.9422 -374.9299 -0.0103 0.0268 -0.0108 0.0031 0.0227 0.0007 -232.7450 -232.7361 -124.9839 0.0031 0.0045 0.0014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-C1-50 MAHIKAL 2021-03-23T00:00:00.000 0 TCp-D 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1651.1692858 RMSD=7.175e-09 Dipole=-0.0000032,0.0000336,-0.0000843 Quadrupole=-7.9380782,3.9686663,3.9694119,0.0015683,-0.0030905,0.0010934 PG=C01 [X(C10H10Fe1)] 0 -1.629518 -1.058837 0.612854 0 -1.629409 -0.9101 -0.817679 0 -1.629623 0.255716 1.196344 0 -1.62934 0.496369 -1.118271 0 -1.629495 1.216874 0.126457 0 1.629419 -0.496134 1.118349 0 1.629437 0.910275 0.817472 0 1.629515 -1.216891 -0.126234 0 1.629457 1.058721 -0.613092 0 1.629557 -0.25595 -1.196315 0 -1.61182 0.939516 -2.116878 0 -1.612009 -1.722872 -1.547731 0 -1.612099 2.303549 0.239373 0 -1.612404 0.484058 2.264736 0 -1.612229 -2.004408 1.160097 0 1.612071 1.723191 1.547363 0 1.611992 -0.939078 2.117047 0 1.612143 -2.30359 -0.238923 0 1.61226 -0.484512 -2.264658 0 1.612096 2.004182 -1.160523 0 0. -0.000011 0.00003