Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672941/Gau-14745.inp" -scrdir="/scratch/webmo-13362/672941/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 14746. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------------------- C12H12OFe UW-Bootcamp acetylferrocene ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 3 B6 4 A5 5 D4 0 H 7 B7 3 A6 4 D5 0 H 6 B8 7 A7 3 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 O 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 C 5 B15 4 A14 3 D13 0 C 16 B16 5 A15 4 D14 0 C 17 B17 16 A16 5 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 20 D21 0 H 16 B24 17 A23 18 D22 0 Fe 5 B25 4 A24 3 D23 0 Variables: B1 1.51618 B2 1.47821 B3 1.43584 B4 1.41805 B5 1.42555 B6 1.43205 B7 1.07759 B8 1.07882 B9 1.07885 B10 1.0783 B11 1.21776 B12 1.08816 B13 1.09252 B14 1.0939 B15 3.38695 B16 1.42365 B17 1.42362 B18 1.42231 B19 1.42375 B20 1.07869 B21 1.07845 B22 1.07889 B23 1.07872 B24 1.0787 B25 2.08815 A1 117.8291 A2 128.06812 A3 108.02457 A4 108.14237 A5 107.4095 A6 124.67015 A7 125.94775 A8 125.89473 A9 125.69358 A10 121.05277 A11 109.2216 A12 111.19202 A13 109.99116 A14 89.67273 A15 90.65836 A16 107.93065 A17 108.10579 A18 107.92934 A19 125.98807 A20 125.8876 A21 126.17462 A22 125.98082 A23 126.01837 A24 69.52363 D1 1.46846 D2 178.78512 D3 -0.24346 D4 0.4061 D5 178.97945 D6 178.69824 D7 -178.88228 D8 179.40465 D9 -178.83034 D10 -175.28687 D11 -53.92924 D12 64.83799 D13 -89.96149 D14 0.43896 D15 89.74696 D16 -0.02704 D17 0.02775 D18 -178.72834 D19 -178.475 D20 -178.40345 D21 -179.1298 D22 178.80069 D23 -59.96411 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.516184 3 6 0 1.307247 0.000000 2.206266 4 6 0 2.617732 0.028969 1.620232 5 6 0 3.568538 0.045099 2.672164 6 6 0 2.861399 0.032176 3.909899 7 6 0 1.473654 0.008413 3.628587 8 1 0 0.664647 0.007427 4.340425 9 1 0 3.308204 0.063241 4.891351 10 1 0 4.640327 0.084644 2.555473 11 1 0 2.845237 0.042528 0.566290 12 8 0 -1.043031 -0.021296 2.144339 13 1 0 -1.024026 0.084426 -0.358248 14 1 0 0.599755 0.823352 -0.394939 15 1 0 0.437079 -0.930441 -0.373977 16 6 0 3.484036 3.430993 2.670543 17 6 0 2.521254 3.422826 1.621847 18 6 0 1.227469 3.389875 2.214908 19 6 0 1.389148 3.377033 3.627944 20 6 0 2.784507 3.402719 3.909692 21 1 0 3.233674 3.381415 4.890185 22 1 0 0.593908 3.329388 4.354834 23 1 0 0.286441 3.352149 1.688561 24 1 0 2.735632 3.425793 0.564648 25 1 0 4.555710 3.435977 2.547747 26 26 0 2.317660 1.712784 2.792507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516184 0.000000 3 C 2.564470 1.478212 0.000000 4 C 3.078719 2.619959 1.435843 0.000000 5 C 4.458358 3.751371 2.309227 1.418045 0.000000 6 C 4.845199 3.730752 2.306250 2.302598 1.425553 7 C 3.916423 2.575650 1.432047 2.311455 2.303178 8 H 4.391025 2.901405 2.228817 3.348798 3.349193 9 H 5.905381 4.726518 3.349255 3.343373 2.234478 10 H 5.298135 4.756040 3.352391 2.229050 1.078847 11 H 2.901356 2.999913 2.248720 1.078302 2.226629 12 O 2.384651 1.217763 2.351191 3.698432 4.642152 13 H 1.088162 2.137580 3.466798 4.144859 5.502416 14 H 1.092516 2.165641 2.818638 2.960437 4.338948 15 H 1.093900 2.151619 2.877598 3.106861 4.476236 16 C 5.571537 5.024218 4.089704 3.664342 3.386948 17 C 4.550038 4.252485 3.678464 3.395229 3.689039 18 C 4.231282 3.672349 3.390825 3.685399 4.108189 19 C 5.147432 4.218248 3.665000 4.092659 4.094513 20 C 5.883678 5.006082 4.081967 4.080641 3.663303 21 H 6.767905 5.768406 4.727421 4.723439 4.020293 22 H 5.513813 4.415370 4.026167 4.739902 4.739868 23 H 3.764331 3.368778 3.542170 4.059940 4.761955 24 H 4.420245 4.486108 4.058479 3.559013 4.069945 25 H 6.249116 5.798668 4.740786 4.027871 3.533842 26 Fe 4.012888 3.151853 2.073220 2.073525 2.088145 6 7 8 9 10 6 C 0.000000 7 C 1.416170 0.000000 8 H 2.238679 1.077593 0.000000 9 H 1.078818 2.227814 2.700931 0.000000 10 H 2.236472 3.344428 4.358674 2.689114 0.000000 11 H 3.343664 3.355602 4.358933 4.349818 2.679733 12 O 4.285398 2.921913 2.782047 5.146501 5.699194 13 H 5.772030 4.705213 4.993503 6.806390 6.369824 14 H 4.926725 4.197211 4.805581 5.988182 5.057355 15 H 5.015532 4.239865 4.812169 6.079017 5.222965 16 C 3.670918 4.083324 4.739015 4.037903 3.542358 17 C 4.104557 4.096668 4.743691 4.753500 4.062707 18 C 4.100837 3.673334 4.034297 4.749664 4.763207 19 C 3.665391 3.369679 3.519485 4.032393 4.749756 20 C 3.371420 3.649475 4.025835 3.519947 4.035789 21 H 3.509551 4.008297 4.276205 3.319012 4.277646 22 H 4.026299 3.511447 3.322745 4.280534 5.489951 23 H 4.752575 4.043976 4.285159 5.495983 5.512209 24 H 4.766882 4.760126 5.498245 5.509533 4.330650 25 H 4.038813 4.734499 5.487169 4.292331 3.352410 26 Fe 2.090134 2.077560 2.834915 2.847336 2.846367 11 12 13 14 15 11 H 0.000000 12 O 4.196778 0.000000 13 H 3.978406 2.504891 0.000000 14 H 2.564339 3.140081 1.784382 0.000000 15 H 2.762245 3.059279 1.779053 1.761446 0.000000 16 C 4.039510 5.717476 6.379318 4.951368 6.129858 17 C 3.556063 4.983885 5.256871 3.810098 5.222838 18 C 4.066921 4.098322 4.755665 3.713808 5.098252 19 C 4.755296 4.434548 5.705645 4.829908 5.956184 20 C 4.740559 5.430506 6.612964 5.473218 6.529664 21 H 5.476780 6.116235 7.519587 6.435352 7.356932 22 H 5.497726 4.335083 5.946480 5.370344 6.366505 23 H 4.331342 3.654499 4.072439 3.291497 4.755768 24 H 3.385041 5.353144 5.113853 3.500782 5.014094 25 H 4.285719 6.592525 7.128194 5.579856 6.675717 26 Fe 2.832690 3.836848 4.872952 3.728551 4.533193 16 17 18 19 20 16 C 0.000000 17 C 1.423650 0.000000 18 C 2.302475 1.423618 0.000000 19 C 2.303928 2.303950 1.422313 0.000000 20 C 1.423246 2.303028 2.301483 1.423752 0.000000 21 H 2.234267 3.345339 3.343956 2.235073 1.078691 22 H 3.346640 3.345536 2.232564 1.078446 2.236572 23 H 3.345911 2.236926 1.078887 2.231095 3.343099 24 H 2.234934 1.078720 2.235890 3.346517 3.345480 25 H 1.078698 2.235280 3.345160 3.346254 2.234538 26 Fe 2.080277 2.082340 2.082012 2.080820 2.078925 21 22 23 24 25 21 H 0.000000 22 H 2.694007 0.000000 23 H 4.351717 2.684039 0.000000 24 H 4.354342 4.354513 2.695764 0.000000 25 H 2.690311 4.355778 4.355673 2.691741 0.000000 26 Fe 2.832608 2.832948 2.834089 2.841207 2.835167 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.039954 -1.021197 1.048400 2 6 0 -2.436753 -0.425477 -0.208612 3 6 0 -1.382367 0.598321 -0.049813 4 6 0 -0.813550 1.101816 1.168622 5 6 0 0.183402 2.050997 0.828042 6 6 0 0.244971 2.139437 -0.593432 7 6 0 -0.711374 1.246939 -1.136009 8 1 0 -0.911478 1.061540 -2.178502 9 1 0 0.923629 2.760035 -1.157461 10 1 0 0.803920 2.593886 1.523844 11 1 0 -1.087682 0.808980 2.169539 12 8 0 -2.823914 -0.763935 -1.312469 13 1 0 -3.734518 -1.812083 0.772397 14 1 0 -2.265393 -1.421421 1.706782 15 1 0 -3.576539 -0.249334 1.607793 16 6 0 2.492406 -0.426064 0.764094 17 6 0 1.495148 -1.386579 1.095253 18 6 0 0.936313 -1.874843 -0.119650 19 6 0 1.585976 -1.217354 -1.200678 20 6 0 2.548377 -0.321680 -0.654215 21 1 0 3.191561 0.337451 -1.215850 22 1 0 1.367551 -1.355457 -2.247704 23 1 0 0.139241 -2.596403 -0.209231 24 1 0 1.204506 -1.680658 2.091587 25 1 0 3.086337 0.139141 1.465078 26 26 0 0.647485 0.182304 0.019980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1229592 0.6221290 0.5381625 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.9184925277 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 488 RedAO= T EigKep= 1.72D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -1803.60955226 A.U. after 19 cycles NFock= 19 Conv=0.83D-08 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 488 NBasis= 488 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 488 NOA= 59 NOB= 59 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.12751381D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 26 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 8.44D-13 3.33D-08 XBig12= 9.57D+01 2.60D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 8.44D-13 3.33D-08 XBig12= 1.77D+00 7.26D-01. 3 vectors produced by pass 2 Test12= 8.44D-13 3.33D-08 XBig12= 4.64D-02 5.12D-02. 3 vectors produced by pass 3 Test12= 8.44D-13 3.33D-08 XBig12= 6.38D-04 9.96D-03. 3 vectors produced by pass 4 Test12= 8.44D-13 3.33D-08 XBig12= 2.19D-05 1.82D-03. 3 vectors produced by pass 5 Test12= 8.44D-13 3.33D-08 XBig12= 3.42D-07 1.66D-04. 3 vectors produced by pass 6 Test12= 8.44D-13 3.33D-08 XBig12= 1.73D-09 1.38D-05. 3 vectors produced by pass 7 Test12= 8.44D-13 3.33D-08 XBig12= 2.63D-11 1.89D-06. 2 vectors produced by pass 8 Test12= 8.44D-13 3.33D-08 XBig12= 1.16D-13 1.13D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 26 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 154.5374 Anisotropy = 51.0555 XX= 151.1743 YX= 15.2663 ZX= -15.1711 XY= 14.0037 YY= 151.3528 ZY= -12.6073 XZ= -21.2463 YZ= -21.5804 ZZ= 161.0851 Eigenvalues: 136.4170 138.6208 188.5744 2 C Isotropic = -23.1786 Anisotropy = 180.5327 XX= 1.4580 YX= -94.0102 ZX= 10.9023 XY= -97.2151 YY= 1.6039 ZY= 15.8973 XZ= 15.1965 YZ= 16.8123 ZZ= -72.5978 Eigenvalues: -106.7491 -59.9632 97.1765 3 C Isotropic = 97.9884 Anisotropy = 72.7160 XX= 73.7932 YX= -39.5755 ZX= -9.9537 XY= -18.8293 YY= 134.6998 ZY= -6.0418 XZ= -6.9087 YZ= -3.4746 ZZ= 85.4721 Eigenvalues: 58.6214 88.8780 146.4657 4 C Isotropic = 108.3355 Anisotropy = 82.5819 XX= 125.6665 YX= -27.7172 ZX= 27.1729 XY= -23.6089 YY= 140.8243 ZY= -5.9282 XZ= 19.6383 YZ= -5.1903 ZZ= 58.5156 Eigenvalues: 51.0926 110.5237 163.3901 5 C Isotropic = 107.8866 Anisotropy = 85.1709 XX= 133.4900 YX= -37.0776 ZX= -8.4108 XY= -48.7736 YY= 102.3635 ZY= -34.1534 XZ= -14.3912 YZ= -27.7562 ZZ= 87.8063 Eigenvalues: 46.9787 112.0138 164.6671 6 C Isotropic = 107.1388 Anisotropy = 89.6279 XX= 132.7787 YX= -41.9019 ZX= 7.6298 XY= -54.3049 YY= 96.0195 ZY= 30.7233 XZ= 11.7279 YZ= 26.0552 ZZ= 92.6183 Eigenvalues: 45.1413 109.3844 166.8908 7 C Isotropic = 107.9998 Anisotropy = 92.4421 XX= 131.4539 YX= -28.9328 ZX= -21.1354 XY= -25.8330 YY= 141.9948 ZY= 18.3020 XZ= -17.7284 YZ= 12.8957 ZZ= 50.5508 Eigenvalues: 45.1654 109.2062 169.6279 8 H Isotropic = 27.1995 Anisotropy = 4.8238 XX= 26.1753 YX= 2.0080 ZX= 2.3675 XY= 1.8856 YY= 25.8081 ZY= -0.2104 XZ= 0.4005 YZ= 1.2146 ZZ= 29.6151 Eigenvalues: 23.9756 27.2075 30.4154 9 H Isotropic = 27.8642 Anisotropy = 5.2274 XX= 27.4124 YX= 2.1797 ZX= -1.0574 XY= 3.2738 YY= 27.6255 ZY= -1.6187 XZ= -1.4254 YZ= -0.8614 ZZ= 28.5547 Eigenvalues: 24.7897 27.4537 31.3492 10 H Isotropic = 27.9214 Anisotropy = 5.3012 XX= 27.2185 YX= 2.0821 ZX= 1.1534 XY= 3.0493 YY= 27.3816 ZY= 1.6853 XZ= 1.6519 YZ= 0.9077 ZZ= 29.1642 Eigenvalues: 24.7300 27.5787 31.4555 11 H Isotropic = 27.7283 Anisotropy = 4.2276 XX= 27.2595 YX= 2.6120 ZX= -1.8888 XY= 2.0375 YY= 26.9677 ZY= 0.4022 XZ= -0.5486 YZ= -1.6452 ZZ= 28.9576 Eigenvalues: 24.7465 27.8917 30.5466 12 O Isotropic = -295.9855 Anisotropy = 945.9521 XX= -89.8595 YX= -404.1329 ZX= -181.3725 XY= -411.6551 YY= -59.1992 ZY= -117.9874 XZ= -151.3187 YZ= -113.7037 ZZ= -738.8976 Eigenvalues: -849.1197 -373.4860 334.6493 13 H Isotropic = 29.8894 Anisotropy = 6.9140 XX= 31.0321 YX= 4.1778 ZX= 1.4094 XY= 3.5304 YY= 30.2106 ZY= 1.7354 XZ= -1.4416 YZ= -1.4219 ZZ= 28.4254 Eigenvalues: 26.7359 28.4335 34.4987 14 H Isotropic = 29.1697 Anisotropy = 3.0547 XX= 30.5091 YX= 2.3952 ZX= 0.3145 XY= 0.4434 YY= 28.2765 ZY= -2.9420 XZ= 1.6094 YZ= -1.4052 ZZ= 28.7236 Eigenvalues: 25.7124 30.5906 31.2062 15 H Isotropic = 29.6357 Anisotropy = 6.2009 XX= 31.9815 YX= 0.4742 ZX= -4.0402 XY= -0.0963 YY= 28.2981 ZY= 1.8766 XZ= -1.7494 YZ= 1.8878 ZZ= 28.6274 Eigenvalues: 25.7534 29.3840 33.7696 16 C Isotropic = 111.3182 Anisotropy = 85.3481 XX= 100.0761 YX= -46.9276 ZX= -36.8572 XY= -33.5678 YY= 141.7824 ZY= -4.3483 XZ= -31.4209 YZ= -10.9124 ZZ= 92.0960 Eigenvalues: 49.2913 116.4463 168.2169 17 C Isotropic = 111.1764 Anisotropy = 86.8849 XX= 142.9598 YX= -25.3639 ZX= -7.1184 XY= -31.7659 YY= 124.4801 ZY= 40.3037 XZ= 2.0988 YZ= 28.4432 ZZ= 66.0895 Eigenvalues: 49.0869 115.3427 169.0997 18 C Isotropic = 107.5335 Anisotropy = 88.2837 XX= 127.6126 YX= -49.7286 ZX= -1.7906 XY= -60.2155 YY= 88.4368 ZY= -3.2488 XZ= -4.5618 YZ= -3.5167 ZZ= 106.5511 Eigenvalues: 49.2983 106.9129 166.3893 19 C Isotropic = 109.8226 Anisotropy = 88.5079 XX= 140.9353 YX= -25.9548 ZX= 9.6289 XY= -30.4260 YY= 132.0733 ZY= -31.5318 XZ= -0.5611 YZ= -20.0466 ZZ= 56.4591 Eigenvalues: 48.3122 112.3277 168.8278 20 C Isotropic = 110.8559 Anisotropy = 85.8893 XX= 95.2038 YX= -52.6653 ZX= 28.8798 XY= -38.6292 YY= 138.8925 ZY= 8.2947 XZ= 26.3758 YZ= 13.9442 ZZ= 98.4712 Eigenvalues: 49.0022 115.4499 168.1154 21 H Isotropic = 28.3069 Anisotropy = 5.4033 XX= 28.6471 YX= 3.2990 ZX= -2.0235 XY= 1.8642 YY= 27.5741 ZY= -1.0358 XZ= -0.8332 YZ= -1.5705 ZZ= 28.6993 Eigenvalues: 25.4691 27.5424 31.9091 22 H Isotropic = 27.9606 Anisotropy = 5.0818 XX= 26.5147 YX= 0.9189 ZX= -0.1460 XY= 1.2879 YY= 26.1384 ZY= 1.0734 XZ= 1.1799 YZ= -0.1788 ZZ= 31.2287 Eigenvalues: 25.2071 27.3262 31.3484 23 H Isotropic = 28.3408 Anisotropy = 4.2789 XX= 28.7992 YX= 1.8700 ZX= -0.0348 XY= 3.4675 YY= 28.2121 ZY= 0.2259 XZ= -0.2907 YZ= 0.4255 ZZ= 28.0112 Eigenvalues: 25.7658 28.0632 31.1935 24 H Isotropic = 27.9947 Anisotropy = 4.7918 XX= 26.8928 YX= 0.8883 ZX= 0.0544 XY= 1.5814 YY= 26.3876 ZY= -1.6106 XZ= -1.5065 YZ= -0.5126 ZZ= 30.7036 Eigenvalues: 25.3520 27.4428 31.1892 25 H Isotropic = 28.3432 Anisotropy = 5.3978 XX= 28.4418 YX= 2.8854 ZX= 2.3773 XY= 1.7351 YY= 27.2419 ZY= 0.8957 XZ= 1.0297 YZ= 1.5920 ZZ= 29.3460 Eigenvalues: 25.4538 27.6341 31.9418 26 Fe Isotropic = -5663.5939 Anisotropy = 9619.5459 XX= -3917.1934 YX= -4688.8801 ZX= -104.4584 XY= -4715.1460 YY= -3995.5055 ZY= 154.4336 XZ= -95.2673 YZ= 179.1440 ZZ= -9078.0829 Eigenvalues: -9087.0913 -8653.1272 749.4366 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -256.02708 -29.97135 -25.85860 -25.83969 -25.83909 Alpha occ. eigenvalues -- -19.10514 -10.26064 -10.19179 -10.19042 -10.19020 Alpha occ. eigenvalues -- -10.18916 -10.18753 -10.18713 -10.18684 -10.18663 Alpha occ. eigenvalues -- -10.18578 -10.18531 -10.17282 -3.40961 -2.21330 Alpha occ. eigenvalues -- -2.17004 -2.16882 -1.03904 -0.90505 -0.89001 Alpha occ. eigenvalues -- -0.76526 -0.72795 -0.72336 -0.72297 -0.71770 Alpha occ. eigenvalues -- -0.60445 -0.56109 -0.55512 -0.55285 -0.54992 Alpha occ. eigenvalues -- -0.53918 -0.49616 -0.45223 -0.44666 -0.43795 Alpha occ. eigenvalues -- -0.42207 -0.42113 -0.41587 -0.41386 -0.39956 Alpha occ. eigenvalues -- -0.39267 -0.39124 -0.39005 -0.37987 -0.37932 Alpha occ. eigenvalues -- -0.35853 -0.28381 -0.28271 -0.26362 -0.26126 Alpha occ. eigenvalues -- -0.25680 -0.24274 -0.21510 -0.21455 Alpha virt. eigenvalues -- -0.04897 -0.02636 -0.01665 -0.01502 0.00636 Alpha virt. eigenvalues -- 0.01439 0.01684 0.02935 0.03013 0.03740 Alpha virt. eigenvalues -- 0.03823 0.04088 0.04125 0.04250 0.04764 Alpha virt. eigenvalues -- 0.05371 0.06452 0.06496 0.06833 0.06942 Alpha virt. eigenvalues -- 0.07533 0.07715 0.08197 0.08624 0.09442 Alpha virt. eigenvalues -- 0.10508 0.10743 0.11158 0.11792 0.12038 Alpha virt. eigenvalues -- 0.12969 0.13075 0.13217 0.13956 0.14508 Alpha virt. eigenvalues -- 0.15612 0.15639 0.16014 0.16435 0.16688 Alpha virt. eigenvalues -- 0.17030 0.17263 0.17368 0.17846 0.17936 Alpha virt. eigenvalues -- 0.18607 0.18840 0.18997 0.19483 0.20180 Alpha virt. eigenvalues -- 0.20598 0.20974 0.21215 0.21441 0.21648 Alpha virt. eigenvalues -- 0.22162 0.22439 0.22679 0.23166 0.23549 Alpha virt. eigenvalues -- 0.24019 0.24150 0.24780 0.25175 0.25406 Alpha virt. eigenvalues -- 0.25616 0.26351 0.27104 0.27383 0.28270 Alpha virt. eigenvalues -- 0.28823 0.29443 0.30318 0.30396 0.30980 Alpha virt. eigenvalues -- 0.32072 0.32476 0.32908 0.34335 0.35434 Alpha virt. eigenvalues -- 0.36523 0.36923 0.37547 0.37784 0.38689 Alpha virt. eigenvalues -- 0.39701 0.40883 0.41351 0.42614 0.42858 Alpha virt. eigenvalues -- 0.43154 0.44022 0.45566 0.45792 0.46600 Alpha virt. eigenvalues -- 0.48253 0.48540 0.50626 0.51544 0.52472 Alpha virt. eigenvalues -- 0.53346 0.55006 0.55643 0.56266 0.57361 Alpha virt. eigenvalues -- 0.58005 0.58419 0.59600 0.60061 0.60689 Alpha virt. eigenvalues -- 0.61247 0.61462 0.62144 0.62742 0.63025 Alpha virt. eigenvalues -- 0.63409 0.64093 0.64274 0.64826 0.65123 Alpha virt. eigenvalues -- 0.65299 0.66239 0.66312 0.67648 0.68224 Alpha virt. eigenvalues -- 0.68437 0.69052 0.69185 0.69889 0.69980 Alpha virt. eigenvalues -- 0.70357 0.71415 0.71569 0.72005 0.73110 Alpha virt. eigenvalues -- 0.74063 0.74527 0.74701 0.75334 0.75863 Alpha virt. eigenvalues -- 0.77152 0.77998 0.78603 0.80905 0.81879 Alpha virt. eigenvalues -- 0.83916 0.85296 0.85422 0.85745 0.87541 Alpha virt. eigenvalues -- 0.90167 0.90311 0.92269 0.92818 0.95648 Alpha virt. eigenvalues -- 0.96295 0.97961 0.98910 0.99077 1.01196 Alpha virt. eigenvalues -- 1.03783 1.05515 1.05670 1.06745 1.08667 Alpha virt. eigenvalues -- 1.08728 1.10610 1.10822 1.13691 1.13929 Alpha virt. eigenvalues -- 1.14973 1.17007 1.17360 1.18518 1.19390 Alpha virt. eigenvalues -- 1.20038 1.22136 1.22755 1.23937 1.24104 Alpha virt. eigenvalues -- 1.26499 1.27725 1.27891 1.28488 1.29086 Alpha virt. eigenvalues -- 1.29735 1.29776 1.30337 1.30763 1.32401 Alpha virt. eigenvalues -- 1.34201 1.35909 1.36913 1.38551 1.39217 Alpha virt. eigenvalues -- 1.40249 1.40880 1.41028 1.41549 1.41793 Alpha virt. eigenvalues -- 1.42432 1.43031 1.44285 1.44517 1.45369 Alpha virt. eigenvalues -- 1.45862 1.47131 1.47980 1.49798 1.50101 Alpha virt. eigenvalues -- 1.51082 1.51898 1.53913 1.54667 1.56634 Alpha virt. eigenvalues -- 1.57316 1.60056 1.61103 1.62179 1.65782 Alpha virt. eigenvalues -- 1.65882 1.71094 1.72308 1.75294 1.76470 Alpha virt. eigenvalues -- 1.77795 1.77907 1.79867 1.82642 1.84321 Alpha virt. eigenvalues -- 1.85448 1.86656 1.87846 1.88367 1.90453 Alpha virt. eigenvalues -- 1.97084 1.98982 2.00957 2.01747 2.04696 Alpha virt. eigenvalues -- 2.07504 2.08032 2.10191 2.10269 2.10679 Alpha virt. eigenvalues -- 2.10866 2.12625 2.13511 2.14907 2.15442 Alpha virt. eigenvalues -- 2.18723 2.20087 2.21685 2.24297 2.25407 Alpha virt. eigenvalues -- 2.27489 2.29575 2.31731 2.32937 2.37935 Alpha virt. eigenvalues -- 2.39504 2.43220 2.47461 2.48004 2.49401 Alpha virt. eigenvalues -- 2.49922 2.50149 2.51104 2.53616 2.60593 Alpha virt. eigenvalues -- 2.61990 2.64337 2.65760 2.66945 2.67541 Alpha virt. eigenvalues -- 2.72423 2.73333 2.74711 2.75778 2.81522 Alpha virt. eigenvalues -- 2.83637 2.84048 2.85614 2.86617 2.88631 Alpha virt. eigenvalues -- 2.92211 2.96044 2.96804 2.98314 2.98617 Alpha virt. eigenvalues -- 2.99980 3.01741 3.03998 3.06127 3.06561 Alpha virt. eigenvalues -- 3.07696 3.09568 3.11149 3.12960 3.13449 Alpha virt. eigenvalues -- 3.15771 3.18070 3.18350 3.21399 3.21941 Alpha virt. eigenvalues -- 3.23409 3.24182 3.25600 3.26608 3.29289 Alpha virt. eigenvalues -- 3.31109 3.34603 3.36311 3.37326 3.40519 Alpha virt. eigenvalues -- 3.41504 3.42576 3.45036 3.47477 3.48697 Alpha virt. eigenvalues -- 3.50013 3.50924 3.52329 3.53337 3.54952 Alpha virt. eigenvalues -- 3.55362 3.55907 3.56334 3.57351 3.58343 Alpha virt. eigenvalues -- 3.59161 3.61639 3.62052 3.62619 3.62968 Alpha virt. eigenvalues -- 3.63912 3.64600 3.64853 3.65080 3.66000 Alpha virt. eigenvalues -- 3.67408 3.68008 3.69738 3.70374 3.71086 Alpha virt. eigenvalues -- 3.72867 3.74479 3.75165 3.75691 3.76658 Alpha virt. eigenvalues -- 3.76870 3.77505 3.78568 3.79924 3.82102 Alpha virt. eigenvalues -- 3.87060 3.88384 3.89924 3.90970 3.91228 Alpha virt. eigenvalues -- 3.92205 3.95464 3.97415 3.97996 4.01829 Alpha virt. eigenvalues -- 4.03271 4.06455 4.11503 4.14468 4.14589 Alpha virt. eigenvalues -- 4.18522 4.20183 4.21932 4.26055 4.30849 Alpha virt. eigenvalues -- 4.37482 4.44900 4.54914 4.56536 4.58325 Alpha virt. eigenvalues -- 4.65471 4.75556 4.77721 4.77842 4.84762 Alpha virt. eigenvalues -- 5.09878 5.10838 5.12070 5.41586 6.01835 Alpha virt. eigenvalues -- 6.02782 6.07023 6.09846 6.12699 6.14012 Alpha virt. eigenvalues -- 6.30992 6.36324 6.36655 6.37251 6.38128 Alpha virt. eigenvalues -- 6.49898 6.50991 6.84484 6.89498 7.07321 Alpha virt. eigenvalues -- 7.25918 7.30706 8.52136 8.56457 9.05933 Alpha virt. eigenvalues -- 23.90288 23.91589 23.97535 23.99542 23.99797 Alpha virt. eigenvalues -- 24.01918 24.04176 24.14523 24.22285 24.22752 Alpha virt. eigenvalues -- 24.29951 24.32901 26.91563 34.28035 34.31536 Alpha virt. eigenvalues -- 34.75065 50.06571 147.76699 777.60610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.515749 -0.173303 0.289704 -0.059249 0.025029 -0.022093 2 C -0.173303 5.722466 -0.708288 0.212863 0.091618 -0.261320 3 C 0.289704 -0.708288 8.022355 -0.248235 0.103674 0.361276 4 C -0.059249 0.212863 -0.248235 8.364970 -0.809150 0.866455 5 C 0.025029 0.091618 0.103674 -0.809150 6.803350 -0.512964 6 C -0.022093 -0.261320 0.361276 0.866455 -0.512964 7.056851 7 C -0.173033 0.560803 -0.715289 -1.704319 1.004988 -1.196881 8 H -0.000006 -0.021894 -0.092614 -0.001013 0.019165 -0.066467 9 H 0.000369 -0.003099 0.023563 0.004137 -0.075003 0.472487 10 H 0.000626 -0.002332 0.026637 -0.096375 0.477753 -0.082605 11 H -0.005228 0.000245 -0.070148 0.472130 -0.054982 0.017687 12 O -0.021706 0.368156 0.084275 -0.058946 0.020645 -0.019846 13 H 0.439213 -0.045819 -0.023529 0.005724 0.000527 -0.000147 14 H 0.412446 -0.051743 0.036379 -0.019931 0.002602 -0.003785 15 H 0.404117 -0.056370 0.008504 0.000646 -0.000931 0.000721 16 C -0.033677 -0.023706 -0.289125 0.117717 -0.169819 0.275939 17 C 0.045802 0.019536 0.101463 0.090889 0.102234 -0.237291 18 C -0.051604 0.172739 -0.566686 0.144953 -0.077363 -0.094737 19 C -0.023704 0.039027 0.012124 -0.108038 -0.208197 0.065035 20 C 0.017942 -0.053166 -0.130742 -0.269002 0.095785 -0.035935 21 H 0.000059 -0.000339 0.000088 0.000349 0.002308 -0.011393 22 H 0.000061 -0.001843 0.004962 -0.001621 -0.000657 0.004975 23 H -0.004015 0.001937 -0.006256 -0.005502 0.000298 -0.003636 24 H -0.000424 -0.002017 0.002432 -0.013339 0.005836 0.000527 25 H 0.000202 -0.000616 0.000925 0.004650 -0.012468 0.003050 26 Fe -0.054272 -0.020647 -0.867819 -0.371139 -0.484455 -0.295368 7 8 9 10 11 12 1 C -0.173033 -0.000006 0.000369 0.000626 -0.005228 -0.021706 2 C 0.560803 -0.021894 -0.003099 -0.002332 0.000245 0.368156 3 C -0.715289 -0.092614 0.023563 0.026637 -0.070148 0.084275 4 C -1.704319 -0.001013 0.004137 -0.096375 0.472130 -0.058946 5 C 1.004988 0.019165 -0.075003 0.477753 -0.054982 0.020645 6 C -1.196881 -0.066467 0.472487 -0.082605 0.017687 -0.019846 7 C 9.636470 0.512052 -0.080392 0.009780 -0.006924 -0.048315 8 H 0.512052 0.515468 -0.001204 -0.000030 -0.000027 0.003584 9 H -0.080392 -0.001204 0.545412 -0.000739 -0.000005 0.000208 10 H 0.009780 -0.000030 -0.000739 0.546096 -0.000664 0.000025 11 H -0.006924 -0.000027 -0.000005 -0.000664 0.548950 -0.000176 12 O -0.048315 0.003584 0.000208 0.000025 -0.000176 8.169499 13 H 0.002877 -0.000008 -0.000001 0.000000 -0.000004 0.003734 14 H 0.004873 -0.000003 0.000000 0.000002 -0.001205 0.003956 15 H 0.010545 0.000019 -0.000001 -0.000003 -0.000426 0.000802 16 C -0.522039 0.000750 0.004864 -0.015519 0.001342 -0.000789 17 C -0.243975 -0.003498 -0.000805 0.006063 -0.011275 0.000228 18 C 0.252461 0.006828 -0.001903 -0.001462 0.000825 -0.018603 19 C 0.060681 -0.016831 0.004287 -0.000749 -0.000843 -0.005590 20 C -0.069282 0.001452 -0.017632 0.006231 -0.001302 -0.000023 21 H 0.004766 0.000054 0.000901 0.000050 0.000011 -0.000003 22 H -0.012483 0.000809 0.000005 0.000008 0.000007 -0.000088 23 H 0.013583 0.000006 0.000012 0.000010 0.000051 0.000377 24 H -0.001611 0.000010 0.000008 0.000024 0.000719 0.000029 25 H 0.000903 0.000007 0.000032 0.000864 0.000053 0.000001 26 Fe -0.939474 0.020442 0.019923 0.023227 0.010705 -0.015805 13 14 15 16 17 18 1 C 0.439213 0.412446 0.404117 -0.033677 0.045802 -0.051604 2 C -0.045819 -0.051743 -0.056370 -0.023706 0.019536 0.172739 3 C -0.023529 0.036379 0.008504 -0.289125 0.101463 -0.566686 4 C 0.005724 -0.019931 0.000646 0.117717 0.090889 0.144953 5 C 0.000527 0.002602 -0.000931 -0.169819 0.102234 -0.077363 6 C -0.000147 -0.003785 0.000721 0.275939 -0.237291 -0.094737 7 C 0.002877 0.004873 0.010545 -0.522039 -0.243975 0.252461 8 H -0.000008 -0.000003 0.000019 0.000750 -0.003498 0.006828 9 H -0.000001 0.000000 -0.000001 0.004864 -0.000805 -0.001903 10 H 0.000000 0.000002 -0.000003 -0.015519 0.006063 -0.001462 11 H -0.000004 -0.001205 -0.000426 0.001342 -0.011275 0.000825 12 O 0.003734 0.003956 0.000802 -0.000789 0.000228 -0.018603 13 H 0.515442 -0.024061 -0.022128 -0.000087 0.000127 0.000978 14 H -0.024061 0.551540 -0.032334 -0.002738 0.008841 -0.007901 15 H -0.022128 -0.032334 0.539341 0.001162 -0.002475 0.000484 16 C -0.000087 -0.002738 0.001162 6.672303 0.242381 -0.077087 17 C 0.000127 0.008841 -0.002475 0.242381 6.183247 0.463599 18 C 0.000978 -0.007901 0.000484 -0.077087 0.463599 5.780594 19 C -0.001206 0.001221 0.000645 -0.097045 -0.184533 0.535552 20 C 0.000188 -0.000395 -0.000615 0.565297 -0.037675 -0.032745 21 H 0.000000 -0.000000 0.000000 -0.075773 0.008264 0.012461 22 H 0.000002 0.000002 -0.000000 0.010326 0.012915 -0.058598 23 H 0.000028 0.000202 0.000011 0.004915 -0.065926 0.446108 24 H 0.000006 -0.000038 0.000016 -0.070275 0.450295 -0.066321 25 H 0.000000 0.000002 -0.000000 0.453797 -0.070811 0.011172 26 Fe -0.000334 -0.012885 0.004183 -0.719915 -0.622207 -0.557917 19 20 21 22 23 24 1 C -0.023704 0.017942 0.000059 0.000061 -0.004015 -0.000424 2 C 0.039027 -0.053166 -0.000339 -0.001843 0.001937 -0.002017 3 C 0.012124 -0.130742 0.000088 0.004962 -0.006256 0.002432 4 C -0.108038 -0.269002 0.000349 -0.001621 -0.005502 -0.013339 5 C -0.208197 0.095785 0.002308 -0.000657 0.000298 0.005836 6 C 0.065035 -0.035935 -0.011393 0.004975 -0.003636 0.000527 7 C 0.060681 -0.069282 0.004766 -0.012483 0.013583 -0.001611 8 H -0.016831 0.001452 0.000054 0.000809 0.000006 0.000010 9 H 0.004287 -0.017632 0.000901 0.000005 0.000012 0.000008 10 H -0.000749 0.006231 0.000050 0.000008 0.000010 0.000024 11 H -0.000843 -0.001302 0.000011 0.000007 0.000051 0.000719 12 O -0.005590 -0.000023 -0.000003 -0.000088 0.000377 0.000029 13 H -0.001206 0.000188 0.000000 0.000002 0.000028 0.000006 14 H 0.001221 -0.000395 -0.000000 0.000002 0.000202 -0.000038 15 H 0.000645 -0.000615 0.000000 -0.000000 0.000011 0.000016 16 C -0.097045 0.565297 -0.075773 0.010326 0.004915 -0.070275 17 C -0.184533 -0.037675 0.008264 0.012915 -0.065926 0.450295 18 C 0.535552 -0.032745 0.012461 -0.058598 0.446108 -0.066321 19 C 6.022877 0.418181 -0.073951 0.450817 -0.055127 0.008545 20 C 0.418181 6.274684 0.455421 -0.071199 0.009941 0.013949 21 H -0.073951 0.455421 0.549203 -0.001021 -0.000053 -0.000064 22 H 0.450817 -0.071199 -0.001021 0.541050 -0.001198 -0.000050 23 H -0.055127 0.009941 -0.000053 -0.001198 0.536298 -0.001480 24 H 0.008545 0.013949 -0.000064 -0.000050 -0.001480 0.551702 25 H 0.010561 -0.076544 -0.001010 -0.000066 -0.000054 -0.000969 26 Fe -0.624711 -0.788223 0.032533 0.020531 0.022891 0.027345 25 26 1 C 0.000202 -0.054272 2 C -0.000616 -0.020647 3 C 0.000925 -0.867819 4 C 0.004650 -0.371139 5 C -0.012468 -0.484455 6 C 0.003050 -0.295368 7 C 0.000903 -0.939474 8 H 0.000007 0.020442 9 H 0.000032 0.019923 10 H 0.000864 0.023227 11 H 0.000053 0.010705 12 O 0.000001 -0.015805 13 H 0.000000 -0.000334 14 H 0.000002 -0.012885 15 H -0.000000 0.004183 16 C 0.453797 -0.719915 17 C -0.070811 -0.622207 18 C 0.011172 -0.557917 19 C 0.010561 -0.624711 20 C -0.076544 -0.788223 21 H -0.001010 0.032533 22 H -0.000066 0.020531 23 H -0.000054 0.022891 24 H -0.000969 0.027345 25 H 0.549769 0.030305 26 Fe 0.030305 30.663217 Mulliken charges: 1 1 C -0.529005 2 C 0.237115 3 C 0.640370 4 C -0.519620 5 C -0.349823 6 C -0.280535 7 C -0.360764 8 H 0.122949 9 H 0.104576 10 H 0.103082 11 H 0.100486 12 O -0.465630 13 H 0.148479 14 H 0.134954 15 H 0.144090 16 C -0.253200 17 C -0.255413 18 C -0.215825 19 C -0.229027 20 C -0.274592 21 H 0.097139 22 H 0.102355 23 H 0.106580 24 H 0.095146 25 H 0.096246 26 Fe 1.499869 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.101482 2 C 0.237115 3 C 0.640370 4 C -0.419135 5 C -0.246741 6 C -0.175960 7 C -0.237815 12 O -0.465630 16 C -0.156954 17 C -0.160267 18 C -0.109245 19 C -0.126672 20 C -0.177453 26 Fe 1.499869 Electronic spatial extent (au): = 2385.6219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1187 Y= 1.0332 Z= 2.4884 Tot= 3.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.0332 YY= -90.6337 ZZ= -87.4338 XY= 3.3315 XZ= -8.2854 YZ= -2.7022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6663 YY= 0.7332 ZZ= 3.9331 XY= 3.3315 XZ= -8.2854 YZ= -2.7022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.8424 YYY= 1.3238 ZZZ= 1.1633 XYY= 4.0782 XXY= 17.9638 XXZ= 24.1128 XZZ= 15.5677 YZZ= 5.1284 YYZ= 0.4180 XYZ= 7.0823 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1851.9373 YYYY= -911.6072 ZZZZ= -532.0022 XXXY= 37.7835 XXXZ= -64.6516 YYYX= 59.9721 YYYZ= -1.0485 ZZZX= -4.7274 ZZZY= -1.6732 XXYY= -472.4721 XXZZ= -410.9455 YYZZ= -235.2662 XXYZ= -19.8785 YYXZ= -1.7492 ZZXY= -2.5882 N-N= 1.253918492528D+03 E-N=-6.771981318650D+03 KE= 1.800142757252D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-311+G(2d,p)\C12H12Fe1O1\BESSELMAN\25- Dec-2021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C12H12OFe UW -Bootcamp acetylferrocene\\0,1\C\C,1,1.516183674\C,2,1.478211522,1,117 .8291035\C,3,1.435842555,2,128.068119,1,1.4684639,0\C,4,1.418045344,3, 108.0245652,2,178.7851155,0\C,5,1.425552773,4,108.1423655,3,-0.2434578 5,0\C,3,1.43204702,4,107.4094959,5,0.40609595,0\H,7,1.077592713,3,124. 6701482,4,178.9794464,0\H,6,1.078817534,7,125.9477498,3,178.6982396,0\ H,5,1.078847291,4,125.8947305,3,-178.8822812,0\H,4,1.078302424,5,125.6 935829,6,179.4046488,0\O,2,1.217763415,1,121.0527728,3,-178.8303388,0\ H,1,1.088162429,2,109.221596,3,-175.2868738,0\H,1,1.092515836,2,111.19 20176,3,-53.92923911,0\H,1,1.093899667,2,109.9911634,3,64.83799027,0\C ,5,3.386948482,4,89.67272697,3,-89.96148732,0\C,16,1.42364984,5,90.658 36401,4,0.4389624,0\C,17,1.423617782,16,107.9306506,5,89.74696209,0\C, 18,1.422313375,17,108.1057868,16,-0.02703997,0\C,19,1.423751878,18,107 .9293375,17,0.02775058,0\H,20,1.078690505,19,125.9880738,18,-178.72834 08,0\H,19,1.078445809,18,125.887602,17,-178.4750034,0\H,18,1.078887094 ,17,126.1746246,16,-178.4034506,0\H,17,1.078719922,16,125.9808217,20,- 179.1297979,0\H,16,1.078697962,17,126.0183704,18,178.800695,0\Fe,5,2.0 88145291,4,69.52363198,3,-59.96411065,0\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-1803.6095523\RMSD=8.259e-09\Dipole=1.2786853,0.2843311,-0.32 03346\Quadrupole=-3.8410795,-3.8506547,7.6917342,-3.3113151,1.2863216, 1.2518146\PG=C01 [X(C12H12Fe1O1)]\\@ The archive entry for this job was punched. I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 2 hours 33 minutes 52.5 seconds. Elapsed time: 0 days 0 hours 13 minutes 5.2 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 20:13:32 2021.