Entering Gaussian System, Link 0=g09 Input=Fe_CO6_2+.gjf Output=Fe_CO6_2+.log Initial command: /Users/lordri/gaussian/g09/l1.exe /Users/lordri/Documents/00_Teaching/F16_CHM273/Unit3/Gau-12244.inp -scrdir=/Users/lordri/Documents/00_Teaching/F16_CHM273/Unit3/ Entering Link 1 = /Users/lordri/gaussian/g09/l1.exe PID= 12245. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, 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, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32M-G09RevC.01 23-Sep-2011 9-Nov-2016 ****************************************** %chk=Fe_CO6_2+.chk -------------------------------------------------------- # lsda/6-31g geom=connectivity gfinput iop(6/7=3) nosymm -------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,24=10,25=1,30=1,74=205/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Charge = 2 Multiplicity = 1 Symbolic Z-Matrix: Fe 1.14711 0.69177 0. C 1.14711 -1.23823 0. C 1.14711 0.69177 1.93 C 3.07711 0.69177 0. C 1.14711 2.62177 0. C 1.14711 0.69177 -1.93 C -0.78289 0.69177 0. O 1.14711 3.73717 0. O 4.19251 0.69177 0. O 1.14711 0.69177 3.0454 O 1.14711 -2.35363 0. O -1.89829 0.69177 0. O 1.14711 0.69177 -3.0454 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 1.147110 0.691769 0.000000 2 6 0 1.147110 -1.238231 0.000000 3 6 0 1.147110 0.691769 1.930000 4 6 0 3.077110 0.691769 0.000000 5 6 0 1.147110 2.621769 0.000000 6 6 0 1.147110 0.691769 -1.930000 7 6 0 -0.782890 0.691769 0.000000 8 8 0 1.147110 3.737169 0.000000 9 8 0 4.192510 0.691769 0.000000 10 8 0 1.147110 0.691769 3.045400 11 8 0 1.147110 -2.353631 0.000000 12 8 0 -1.898290 0.691769 0.000000 13 8 0 1.147110 0.691769 -3.045400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.930000 0.000000 3 C 1.930000 2.729432 0.000000 4 C 1.930000 2.729432 2.729432 0.000000 5 C 1.930000 3.860000 2.729432 2.729432 0.000000 6 C 1.930000 2.729432 3.860000 2.729432 2.729432 7 C 1.930000 2.729432 2.729432 3.860000 2.729432 8 O 3.045400 4.975400 3.605463 3.605463 1.115400 9 O 3.045400 3.605463 3.605463 1.115400 3.605463 10 O 3.045400 3.605463 1.115400 3.605463 3.605463 11 O 3.045400 1.115400 3.605463 3.605463 4.975400 12 O 3.045400 3.605463 3.605463 4.975400 3.605463 13 O 3.045400 3.605463 4.975400 3.605463 3.605463 6 7 8 9 10 6 C 0.000000 7 C 2.729432 0.000000 8 O 3.605463 3.605463 0.000000 9 O 3.605463 4.975400 4.306846 0.000000 10 O 4.975400 3.605463 4.306846 4.306846 0.000000 11 O 3.605463 3.605463 6.090800 4.306846 4.306846 12 O 3.605463 1.115400 4.306846 6.090800 4.306846 13 O 1.115400 3.605463 4.306846 4.306846 6.090800 11 12 13 11 O 0.000000 12 O 4.306846 0.000000 13 O 4.306846 4.306846 0.000000 Symmetry turned off by external request. Stoichiometry C6FeO6(2+) Framework group OH[O(Fe),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Rotational constants (GHZ): 0.6544901 0.6544901 0.6544901 Standard basis: 6-31G (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.6113262000D+05 0.1766110976D-02 0.9179342000D+04 0.1353037982D-01 0.2090857000D+04 0.6673127910D-01 0.5892479000D+03 0.2314822969D+00 0.1887543000D+03 0.4797057935D+00 0.6444629000D+02 0.3501975953D+00 SP 6 1.00 0.000000000000 0.1259980000D+04 0.2438014027D-02 0.4028018665D-02 0.2998761000D+03 0.3224048035D-01 0.3144646739D-01 0.9684917000D+02 0.1265724014D+00 0.1368316886D+00 0.3631020000D+02 -0.3139902035D-01 0.3487235710D+00 0.1472996000D+02 -0.6207593068D+00 0.4617930616D+00 0.6066075000D+01 -0.4502914050D+00 0.2043057830D+00 SP 6 1.00 0.000000000000 0.5043485000D+02 -0.3873255984D-02 -0.7017127880D-02 0.1683929000D+02 0.7196597971D-01 -0.2877659951D-01 0.7192086000D+01 0.2556590990D+00 0.6181382895D-01 0.3053420000D+01 -0.2882836988D+00 0.3954945933D+00 0.1273643000D+01 -0.7342821970D+00 0.4989058915D+00 0.5040910000D+00 -0.2049352992D+00 0.1791250969D+00 SP 3 1.00 0.000000000000 0.1950316000D+01 0.5694869031D-01 -0.4593796163D+00 0.7367210000D+00 0.2882915015D+00 0.2852139102D+00 0.1141770000D+00 -0.1138159006D+01 0.9076485323D+00 SP 1 1.00 0.000000000000 0.4114800000D-01 0.1000000000D+01 0.1000000000D+01 D 3 1.00 0.000000000000 0.2314994000D+02 0.8876935479D-01 0.6122368000D+01 0.3896319210D+00 0.1846601000D+01 0.7014816379D+00 D 1 1.00 0.000000000000 0.5043610000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 **** Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 137 basis functions, 358 primitive gaussians, 137 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1019.4458290812 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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. DSYEVD returned Info= 206 IAlg= 4 N= 137 NDim= 137 NE2= 243662 trying DSYEV. DSYEVD returned Info= 206 IAlg= 4 N= 137 NDim= 137 NE2= 243662 trying DSYEV. DSYEVD returned Info= 9659 IAlg= 4 N= 137 NDim= 137 NE2= 243662 trying DSYEV. DSYEVD returned Info= 275 IAlg= 4 N= 137 NDim= 137 NE2= 243662 trying DSYEV. EnCoef did 3 forward-backward iterations DSYEVD returned Info= 206 IAlg= 4 N= 137 NDim= 137 NE2= 243662 trying DSYEV. DSYEVD returned Info= 206 IAlg= 4 N= 137 NDim= 137 NE2= 243662 trying DSYEV. DSYEVD returned Info= 206 IAlg= 4 N= 137 NDim= 137 NE2= 243662 trying DSYEV. DSYEVD returned Info= 9659 IAlg= 4 N= 137 NDim= 137 NE2= 243662 trying DSYEV. DSYEVD returned Info= 275 IAlg= 4 N= 137 NDim= 137 NE2= 243662 trying DSYEV. SCF Done: E(RS-VWN) = -1937.13731252 A.U. after 10 cycles Convg = 0.4411D-08 -V/T = 2.0012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -254.63440 -30.00794 -26.00113 -26.00113 -26.00113 Alpha occ. eigenvalues -- -19.12934 -19.12930 -19.12930 -19.12928 -19.12928 Alpha occ. eigenvalues -- -19.12928 -10.33176 -10.33176 -10.33176 -10.33175 Alpha occ. eigenvalues -- -10.33175 -10.33172 -3.73072 -2.55811 -2.55811 Alpha occ. eigenvalues -- -2.55811 -1.50764 -1.50675 -1.50675 -1.50675 Alpha occ. eigenvalues -- -1.50648 -1.50648 -0.96453 -0.89283 -0.89283 Alpha occ. eigenvalues -- -0.89283 -0.88620 -0.88620 -0.85129 -0.85129 Alpha occ. eigenvalues -- -0.85129 -0.84077 -0.84077 -0.84077 -0.83816 Alpha occ. eigenvalues -- -0.83133 -0.83133 -0.83133 -0.82438 -0.82438 Alpha occ. eigenvalues -- -0.82438 -0.81784 -0.81784 -0.78359 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-1.51538 -3.55288 0.13954 90 3PX 0.00000 0.00000 0.01480 -0.00546 0.02164 91 3PY -0.88215 0.32003 0.42981 1.00770 -0.03958 92 3PZ 0.00000 0.00000 0.01969 -0.00902 -0.01574 93 9 O 1S 0.00630 0.00530 0.01011 -0.00373 0.01478 94 2S 0.75475 0.63465 0.53890 -0.19891 0.78800 95 2PX 0.03171 0.02666 -0.00741 0.00274 -0.01084 96 2PY 0.00000 0.00000 -0.00495 -0.01161 0.00046 97 2PZ 0.00000 0.00000 -0.00929 0.00425 0.00743 98 3S -2.56660 -2.15822 -2.13598 0.78838 -3.12328 99 3PX 0.71823 0.60395 0.60583 -0.22361 0.88585 100 3PY 0.00000 0.00000 0.01050 0.02461 -0.00097 101 3PZ 0.00000 0.00000 0.01969 -0.00902 -0.01574 102 10 O 1S 0.00144 -0.00810 0.01345 -0.00616 -0.01075 103 2S 0.17225 -0.97095 0.71717 -0.32841 -0.57336 104 2PX 0.00000 0.00000 -0.00698 0.00258 -0.01021 105 2PY 0.00000 0.00000 -0.00495 -0.01161 0.00046 106 2PZ 0.00724 -0.04079 -0.00986 0.00452 0.00788 107 3S -0.58577 3.30185 -2.84254 1.30166 2.27255 108 3PX 0.00000 0.00000 0.01480 -0.00546 0.02164 109 3PY 0.00000 0.00000 0.01050 0.02461 -0.00097 110 3PZ 0.16392 -0.92398 0.80623 -0.36919 -0.64456 111 11 O 1S -0.00773 0.00281 -0.00717 -0.01681 0.00066 112 2S -0.92700 0.33630 -0.38233 -0.89638 0.03521 113 2PX 0.00000 0.00000 -0.00698 0.00258 -0.01021 114 2PY 0.03894 -0.01413 -0.00526 -0.01233 0.00048 115 2PZ 0.00000 0.00000 -0.00929 0.00425 0.00743 116 3S 3.15237 -1.14364 1.51538 3.55288 -0.13954 117 3PX 0.00000 0.00000 0.01480 -0.00546 0.02164 118 3PY 0.88215 -0.32003 0.42981 1.00770 -0.03958 119 3PZ 0.00000 0.00000 0.01969 -0.00902 -0.01574 120 12 O 1S 0.00630 0.00530 -0.01011 0.00373 -0.01478 121 2S 0.75475 0.63465 -0.53890 0.19891 -0.78800 122 2PX -0.03171 -0.02666 -0.00741 0.00274 -0.01084 123 2PY 0.00000 0.00000 -0.00495 -0.01161 0.00046 124 2PZ 0.00000 0.00000 -0.00929 0.00425 0.00743 125 3S -2.56660 -2.15822 2.13598 -0.78838 3.12328 126 3PX -0.71823 -0.60395 0.60583 -0.22361 0.88585 127 3PY 0.00000 0.00000 0.01050 0.02461 -0.00097 128 3PZ 0.00000 0.00000 0.01969 -0.00902 -0.01574 129 13 O 1S 0.00144 -0.00810 -0.01345 0.00616 0.01075 130 2S 0.17225 -0.97095 -0.71717 0.32841 0.57336 131 2PX 0.00000 0.00000 -0.00698 0.00258 -0.01021 132 2PY 0.00000 0.00000 -0.00495 -0.01161 0.00046 133 2PZ -0.00724 0.04079 -0.00986 0.00452 0.00788 134 3S -0.58577 3.30185 2.84254 -1.30166 -2.27255 135 3PX 0.00000 0.00000 0.01480 -0.00546 0.02164 136 3PY 0.00000 0.00000 0.01050 0.02461 -0.00097 137 3PZ -0.16392 0.92398 0.80623 -0.36919 -0.64456 136 137 V V Eigenvalues -- 2.31213 22.07271 1 1 Fe 1S -0.14375 0.24664 2 2S 0.58063 1.35260 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 0.00000 6 3S 3.82318 18.43551 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 0.00000 10 4S 21.49073 -9.00697 11 4PX 0.00000 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 14 5S 3.27961 -1.17461 15 5PX 0.00000 0.00000 16 5PY 0.00000 0.00000 17 5PZ 0.00000 0.00000 18 6XX -0.19551 9.06036 19 6YY -0.19551 9.06036 20 6ZZ -0.19551 9.06036 21 6XY 0.00000 0.00000 22 6XZ 0.00000 0.00000 23 6YZ 0.00000 0.00000 24 7XX 1.22049 -0.02052 25 7YY 1.22049 -0.02052 26 7ZZ 1.22049 -0.02052 27 7XY 0.00000 0.00000 28 7XZ 0.00000 0.00000 29 7YZ 0.00000 0.00000 30 2 C 1S -0.06978 0.02468 31 2S -0.58429 0.19509 32 2PX 0.00000 0.00000 33 2PY 0.19481 -0.05336 34 2PZ 0.00000 0.00000 35 3S 1.44988 -0.93756 36 3PX 0.00000 0.00000 37 3PY 4.52436 -1.67467 38 3PZ 0.00000 0.00000 39 3 C 1S -0.06978 0.02468 40 2S -0.58429 0.19509 41 2PX 0.00000 0.00000 42 2PY 0.00000 0.00000 43 2PZ -0.19481 0.05336 44 3S 1.44988 -0.93756 45 3PX 0.00000 0.00000 46 3PY 0.00000 0.00000 47 3PZ -4.52436 1.67467 48 4 C 1S -0.06978 0.02468 49 2S -0.58429 0.19509 50 2PX -0.19481 0.05336 51 2PY 0.00000 0.00000 52 2PZ 0.00000 0.00000 53 3S 1.44988 -0.93756 54 3PX -4.52436 1.67467 55 3PY 0.00000 0.00000 56 3PZ 0.00000 0.00000 57 5 C 1S -0.06978 0.02468 58 2S -0.58429 0.19509 59 2PX 0.00000 0.00000 60 2PY -0.19481 0.05336 61 2PZ 0.00000 0.00000 62 3S 1.44988 -0.93756 63 3PX 0.00000 0.00000 64 3PY -4.52436 1.67467 65 3PZ 0.00000 0.00000 66 6 C 1S -0.06978 0.02468 67 2S -0.58429 0.19509 68 2PX 0.00000 0.00000 69 2PY 0.00000 0.00000 70 2PZ 0.19481 -0.05336 71 3S 1.44988 -0.93756 72 3PX 0.00000 0.00000 73 3PY 0.00000 0.00000 74 3PZ 4.52436 -1.67467 75 7 C 1S -0.06978 0.02468 76 2S -0.58429 0.19509 77 2PX 0.19481 -0.05336 78 2PY 0.00000 0.00000 79 2PZ 0.00000 0.00000 80 3S 1.44988 -0.93756 81 3PX 4.52436 -1.67467 82 3PY 0.00000 0.00000 83 3PZ 0.00000 0.00000 84 8 O 1S -0.02202 0.00939 85 2S -0.73476 0.14890 86 2PX 0.00000 0.00000 87 2PY -0.05035 0.01801 88 2PZ 0.00000 0.00000 89 3S 3.57531 -1.02320 90 3PX 0.00000 0.00000 91 3PY -0.84424 0.19295 92 3PZ 0.00000 0.00000 93 9 O 1S -0.02202 0.00939 94 2S -0.73476 0.14890 95 2PX -0.05035 0.01801 96 2PY 0.00000 0.00000 97 2PZ 0.00000 0.00000 98 3S 3.57531 -1.02320 99 3PX -0.84424 0.19295 100 3PY 0.00000 0.00000 101 3PZ 0.00000 0.00000 102 10 O 1S -0.02202 0.00939 103 2S -0.73476 0.14890 104 2PX 0.00000 0.00000 105 2PY 0.00000 0.00000 106 2PZ -0.05035 0.01801 107 3S 3.57531 -1.02320 108 3PX 0.00000 0.00000 109 3PY 0.00000 0.00000 110 3PZ -0.84424 0.19295 111 11 O 1S -0.02202 0.00939 112 2S -0.73476 0.14890 113 2PX 0.00000 0.00000 114 2PY 0.05035 -0.01801 115 2PZ 0.00000 0.00000 116 3S 3.57531 -1.02320 117 3PX 0.00000 0.00000 118 3PY 0.84424 -0.19295 119 3PZ 0.00000 0.00000 120 12 O 1S -0.02202 0.00939 121 2S -0.73476 0.14890 122 2PX 0.05035 -0.01801 123 2PY 0.00000 0.00000 124 2PZ 0.00000 0.00000 125 3S 3.57531 -1.02320 126 3PX 0.84424 -0.19295 127 3PY 0.00000 0.00000 128 3PZ 0.00000 0.00000 129 13 O 1S -0.02202 0.00939 130 2S -0.73476 0.14890 131 2PX 0.00000 0.00000 132 2PY 0.00000 0.00000 133 2PZ 0.05035 -0.01801 134 3S 3.57531 -1.02320 135 3PX 0.00000 0.00000 136 3PY 0.00000 0.00000 137 3PZ 0.84424 -0.19295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Fe 24.172387 0.210307 0.210307 0.210307 0.210307 0.210307 2 C 0.210307 5.046367 -0.001848 -0.001848 -0.005279 -0.001848 3 C 0.210307 -0.001848 5.046367 -0.001848 -0.001848 -0.005279 4 C 0.210307 -0.001848 -0.001848 5.046367 -0.001848 -0.001848 5 C 0.210307 -0.005279 -0.001848 -0.001848 5.046367 -0.001848 6 C 0.210307 -0.001848 -0.005279 -0.001848 -0.001848 5.046367 7 C 0.210307 -0.001848 -0.001848 -0.005279 -0.001848 -0.001848 8 O 0.022306 -0.000006 -0.001814 -0.001814 0.459236 -0.001814 9 O 0.022306 -0.001814 -0.001814 0.459236 -0.001814 -0.001814 10 O 0.022306 -0.001814 0.459236 -0.001814 -0.001814 -0.000006 11 O 0.022306 0.459236 -0.001814 -0.001814 -0.000006 -0.001814 12 O 0.022306 -0.001814 -0.001814 -0.000006 -0.001814 -0.001814 13 O 0.022306 -0.001814 -0.000006 -0.001814 -0.001814 0.459236 7 8 9 10 11 12 1 Fe 0.210307 0.022306 0.022306 0.022306 0.022306 0.022306 2 C -0.001848 -0.000006 -0.001814 -0.001814 0.459236 -0.001814 3 C -0.001848 -0.001814 -0.001814 0.459236 -0.001814 -0.001814 4 C -0.005279 -0.001814 0.459236 -0.001814 -0.001814 -0.000006 5 C -0.001848 0.459236 -0.001814 -0.001814 -0.000006 -0.001814 6 C -0.001848 -0.001814 -0.001814 -0.000006 -0.001814 -0.001814 7 C 5.046367 -0.001814 -0.000006 -0.001814 -0.001814 0.459236 8 O -0.001814 7.568318 0.000020 0.000020 0.000000 0.000020 9 O -0.000006 0.000020 7.568318 0.000020 0.000020 0.000000 10 O -0.001814 0.000020 0.000020 7.568318 0.000020 0.000020 11 O -0.001814 0.000000 0.000020 0.000020 7.568318 0.000020 12 O 0.459236 0.000020 0.000000 0.000020 0.000020 7.568318 13 O -0.001814 0.000020 0.000020 0.000000 0.000020 0.000020 13 1 Fe 0.022306 2 C -0.001814 3 C -0.000006 4 C -0.001814 5 C -0.001814 6 C 0.459236 7 C -0.001814 8 O 0.000020 9 O 0.000020 10 O 0.000000 11 O 0.000020 12 O 0.000020 13 O 7.568318 Mulliken atomic charges: 1 1 Fe 0.431936 2 C 0.304022 3 C 0.304022 4 C 0.304022 5 C 0.304022 6 C 0.304022 7 C 0.304022 8 O -0.042678 9 O -0.042678 10 O -0.042678 11 O -0.042678 12 O -0.042678 13 O -0.042678 Sum of Mulliken atomic charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe 0.431936 2 C 0.304022 3 C 0.304022 4 C 0.304022 5 C 0.304022 6 C 0.304022 7 C 0.304022 8 O -0.042678 9 O -0.042678 10 O -0.042678 11 O -0.042678 12 O -0.042678 13 O -0.042678 Sum of Mulliken charges with hydrogens summed into heavy atoms = 2.00000 Electronic spatial extent (au): = 2883.5062 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.0196 Y= 6.6454 Z= 0.0000 Tot= 12.8683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4322 YY= -50.4758 ZZ= -55.0729 XY= 7.6230 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8948 YY= -1.1488 ZZ= -5.7459 XY= 7.6230 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -175.0237 YYY= -111.1130 ZZZ= 0.0000 XYY= -57.9013 XXY= -29.3533 XXZ= 0.0000 XZZ= -63.1747 YZZ= -38.0977 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1172.6276 YYYY= -910.3801 ZZZZ= -754.4512 XXXY= -121.0759 XXXZ= 0.0000 YYYX= -127.4588 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -351.2291 XXZZ= -330.9234 YYZZ= -284.8099 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -43.7023 N-N= 1.019445829081D+03 E-N=-6.592666927170D+03 KE= 1.934777227327D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -254.634404 325.474123 2 O -30.007944 59.985570 3 O -26.001134 58.787919 4 O -26.001134 58.787919 5 O -26.001134 58.787919 6 O -19.129342 29.038558 7 O -19.129301 29.039215 8 O -19.129301 29.039215 9 O -19.129282 29.040128 10 O -19.129282 29.040128 11 O -19.129282 29.040128 12 O -10.331763 15.900056 13 O -10.331763 15.900056 14 O -10.331763 15.900056 15 O -10.331746 15.900456 16 O -10.331746 15.900456 17 O -10.331719 15.902794 18 O -3.730719 12.825829 19 O -2.558109 11.091341 20 O -2.558109 11.091341 21 O -2.558109 11.091341 22 O -1.507640 2.940330 23 O -1.506747 2.954246 24 O -1.506747 2.954246 25 O -1.506747 2.954246 26 O -1.506482 2.959820 27 O -1.506482 2.959820 28 O -0.964529 1.771742 29 O -0.892825 2.317110 30 O -0.892825 2.317110 31 O -0.892825 2.317110 32 O -0.886196 2.830303 33 O -0.886196 2.830303 34 O -0.851293 1.931107 35 O -0.851293 1.931107 36 O -0.851293 1.931107 37 O -0.840771 2.172050 38 O -0.840771 2.172050 39 O -0.840771 2.172050 40 O -0.838161 2.634904 41 O -0.831329 2.056756 42 O -0.831329 2.056756 43 O -0.831329 2.056756 44 O -0.824381 2.138200 45 O -0.824381 2.138200 46 O -0.824381 2.138200 47 O -0.817838 3.164744 48 O -0.817838 3.164744 49 O -0.783588 2.236158 50 O -0.783588 2.236158 51 O -0.783588 2.236158 52 O -0.671114 5.716824 53 O -0.671114 5.716824 54 O -0.671114 5.716824 55 V -0.529268 6.393789 56 V -0.529268 6.393789 57 V -0.488258 3.575797 58 V -0.488258 3.575797 59 V -0.488258 3.575797 60 V -0.479436 2.238932 61 V -0.479436 2.238932 62 V -0.479436 2.238932 63 V -0.463136 2.246406 64 V -0.463136 2.246406 65 V -0.463136 2.246406 66 V -0.423424 2.459685 67 V -0.423424 2.459685 68 V -0.423424 2.459685 69 V -0.329368 0.823842 70 V -0.266956 0.646985 71 V -0.266956 0.646985 72 V -0.266956 0.646985 73 V -0.088461 3.218000 74 V -0.057930 2.006802 75 V -0.057930 2.006802 76 V -0.029814 2.452252 77 V -0.029814 2.452252 78 V -0.029814 2.452252 79 V 0.031882 2.124690 80 V 0.031882 2.124690 81 V 0.031882 2.124690 82 V 0.142087 2.205152 83 V 0.142087 2.205152 84 V 0.142087 2.205152 85 V 0.151016 2.020621 86 V 0.151016 2.020621 87 V 0.151016 2.020621 88 V 0.209875 2.553594 89 V 0.283646 2.406970 90 V 0.283646 2.406970 91 V 0.283646 2.406970 92 V 0.332654 4.119253 93 V 0.332654 4.119253 94 V 0.340643 3.273605 95 V 0.340643 3.273605 96 V 0.340643 3.273605 97 V 0.363734 2.697309 98 V 0.372012 2.945468 99 V 0.372012 2.945468 100 V 0.372012 2.945468 101 V 0.454744 3.016688 102 V 0.454744 3.016688 103 V 0.455401 1.982726 104 V 0.475382 3.568348 105 V 0.475382 3.568348 106 V 0.475382 3.568348 107 V 0.520547 3.821797 108 V 0.520547 3.821797 109 V 0.520547 3.821797 110 V 0.546560 3.299151 111 V 0.546560 3.299151 112 V 0.546560 3.299151 113 V 0.587434 4.820087 114 V 0.647528 3.042574 115 V 0.647528 3.042574 116 V 0.671024 3.594860 117 V 0.671024 3.594860 118 V 0.671024 3.594860 119 V 0.728508 3.145487 120 V 0.728508 3.145487 121 V 0.728508 3.145487 122 V 1.065738 7.126749 123 V 1.065738 7.126749 124 V 1.065738 7.126749 125 V 1.174280 4.387203 126 V 1.174280 4.387203 127 V 1.174280 4.387203 128 V 1.329583 6.388046 129 V 1.329583 6.388046 130 V 1.390366 4.919451 131 V 1.630923 5.269576 132 V 1.630923 5.269576 133 V 2.034206 5.562616 134 V 2.034206 5.562616 135 V 2.034206 5.562616 136 V 2.312131 7.473936 137 V 22.072707 47.506920 Total kinetic energy from orbitals= 1.934777227327D+03 Test job not archived. 1\1\GINC-LORDRIDTY4\SP\RSVWN\6-31G\C6Fe1O6(2+)\LORDRI\09-Nov-2016\0\\# lsda/6-31g geom=connectivity gfinput iop(6/7=3) nosymm\\Title Card Re quired\\2,1\Fe,0,1.14711024,0.69176882,0.\C,0,1.14711024,-1.23823118,0 .\C,0,1.14711024,0.69176882,1.93\C,0,3.07711024,0.69176882,0.\C,0,1.14 711024,2.62176882,0.\C,0,1.14711024,0.69176882,-1.93\C,0,-0.78288976,0 .69176882,0.\O,0,1.14711024,3.73716882,0.\O,0,4.19251024,0.69176882,0. \O,0,1.14711024,0.69176882,3.0454\O,0,1.14711024,-2.35363118,0.\O,0,-1 .89828976,0.69176882,0.\O,0,1.14711024,0.69176882,-3.0454\\Version=IA3 2M-G09RevC.01\HF=-1937.1373125\RMSD=4.411e-09\Dipole=0.,0.,0.\Quadrupo le=5.1260963,-0.8541361,-4.2719601,5.6675306,0.,0.\PG=OH [O(Fe1),3C4(O 1C1.C1O1)]\\@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 0 minutes 25.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 9 15:39:21 2016.