Entering Gaussian System, Link 0=g09 Input=Fe_Cl6_4-.gjf Output=Fe_Cl6_4-.log Initial command: /Users/lordri/gaussian/g09/l1.exe /Users/lordri/Documents/00_Teaching/F16_CHM273/Unit3/Gau-12301.inp -scrdir=/Users/lordri/Documents/00_Teaching/F16_CHM273/Unit3/ Entering Link 1 = /Users/lordri/gaussian/g09/l1.exe PID= 12302. 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_Cl6_4-.chk ---------------------------------------------------------------- # scf=xqc 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=2,8=3,13=1,38=5/2,8; 6/7=3,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Charge = -4 Multiplicity = 5 Symbolic Z-Matrix: Fe 1.14711 0.69177 0. Cl 1.14711 0.69177 -2.15 Cl -1.00289 0.69177 0. Cl 1.14711 -1.45823 0. Cl 1.14711 0.69177 2.15 Cl 3.29711 0.69177 0. Cl 1.14711 2.84177 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 1.147110 0.691769 0.000000 2 17 0 1.147110 0.691769 -2.150000 3 17 0 -1.002890 0.691769 0.000000 4 17 0 1.147110 -1.458231 0.000000 5 17 0 1.147110 0.691769 2.150000 6 17 0 3.297110 0.691769 0.000000 7 17 0 1.147110 2.841769 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 Cl 2.150000 0.000000 3 Cl 2.150000 3.040559 0.000000 4 Cl 2.150000 3.040559 3.040559 0.000000 5 Cl 2.150000 4.300000 3.040559 3.040559 0.000000 6 Cl 2.150000 3.040559 4.300000 3.040559 3.040559 7 Cl 2.150000 3.040559 3.040559 4.300000 3.040559 6 7 6 Cl 0.000000 7 Cl 3.040559 0.000000 Symmetry turned off by external request. Stoichiometry Cl6Fe(4-,5) Framework group OH[O(Fe),3C4(Cl.Cl)] Deg. of freedom 1 Full point group OH NOp 48 Rotational constants (GHZ): 0.7816258 0.7816258 0.7816258 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+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. 107 basis functions, 370 primitive gaussians, 107 cartesian basis functions 68 alpha electrons 64 beta electrons nuclear repulsion energy 1362.9995990659 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 107 RedAO= T NBF= 107 NBsUse= 107 1.00D-06 NBFU= 107 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. Initial guess = 0.0000 = 0.0000 = 2.0000 = 6.0000 S= 2.0000 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. Keep J ints in memory in canonical form, NReq=17718422. EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.103D-14 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.375D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -4015.13145737716 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -4015.22826704997 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.102D-14 Matrix for removal 1 Erem= -4015.25612427482 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 15 Erem= -4015.28499969690 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -4015.28500194800 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 15 Erem= -4015.28506265901 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.155D-14 Matrix for removal 18 Erem= -4015.28506248417 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 12 Erem= -4015.28767908165 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -4015.28500882233 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 17 Erem= -4015.28768116285 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.995D-15 Matrix for removal 18 Erem= -4015.28506184800 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.604D-16 Matrix for removal 18 Erem= -4015.28768074585 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -4015.28500877906 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 14 Erem= -4015.28768155499 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.354D-14 Matrix for removal 18 Erem= -4015.28506185157 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 18 Erem= -4015.28768075414 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -4015.28500878021 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 17 Erem= -4015.28779197673 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.442D-15 Matrix for removal 18 Erem= -4015.28506185148 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.604D-16 Matrix for removal 18 Erem= -4015.28768075397 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -4015.28500878018 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 17 Erem= -4015.28779198625 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.232D-14 Matrix for removal 18 Erem= -4015.28506185149 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 18 Erem= -4015.28768075407 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -4015.28500878017 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 17 Erem= -4015.28779198628 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.774D-15 Matrix for removal 18 Erem= -4015.28506185148 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 18 Erem= -4015.28768075392 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -4015.28500878020 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 17 Erem= -4015.28779198630 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.442D-15 Matrix for removal 18 Erem= -4015.28506185148 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.604D-16 Matrix for removal 18 Erem= -4015.28768075388 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -4015.28500878019 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 17 Erem= -4015.28779198619 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.111D-14 Matrix for removal 18 Erem= -4015.28506185149 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.121D-15 Matrix for removal 18 Erem= -4015.28768075398 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -4015.28500878016 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 17 Erem= -4015.28779198632 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.177D-14 Matrix for removal 18 Erem= -4015.28506185149 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.604D-16 Matrix for removal 18 Erem= -4015.28768075395 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -4015.28500878018 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 17 Erem= -4015.28779198607 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.663D-15 Matrix for removal 18 Erem= -4015.28506185148 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 18 Erem= -4015.28768075401 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 19 Erem= -4015.28500878019 Crem= 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(US-VWN) = -4015.28506185 A.U. after 65 cycles Convg = 0.1324D-03 -V/T = 2.0006 = 0.0000 = 0.0000 = 2.0000 = 7.0014 S= 2.1928 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 7.0014, after 6.0015 Keep J ints in memory in canonical form, NReq=17781469. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=2.67D-04 Max=8.89D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.08D-04 Max=8.16D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.68D-05 Max=3.43D-04 LinEq1: Iter= 3 NonCon= 1 RMS=3.65D-06 Max=6.16D-05 LinEq1: Iter= 4 NonCon= 1 RMS=1.96D-06 Max=5.51D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-06 Max=2.21D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.43D-07 Max=2.67D-06 LinEq1: Iter= 7 NonCon= 1 RMS=1.01D-08 Max=2.31D-07 LinEq1: Iter= 8 NonCon= 1 RMS=2.35D-09 Max=1.30D-07 LinEq1: Iter= 9 NonCon= 1 RMS=3.03D-09 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=3.46D-08 Linear equations converged to 7.351D-09 7.351D-08 after 10 iterations. LinEq1: Iter= 0 NonCon= 1 RMS=9.78D-07 Max=4.43D-05 LinEq1: Iter= 1 NonCon= 1 RMS=2.46D-06 Max=9.72D-05 LinEq1: Iter= 2 NonCon= 1 RMS=1.83D-07 Max=4.57D-06 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-07 Max=2.16D-06 LinEq1: Iter= 4 NonCon= 1 RMS=5.46D-08 Max=1.63D-06 LinEq1: Iter= 5 NonCon= 1 RMS=2.88D-08 Max=6.65D-07 LinEq1: Iter= 6 NonCon= 1 RMS=8.40D-09 Max=1.40D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.84D-09 Max=1.78D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.33D-09 Max=9.39D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.70D-10 Max=4.54D-09 LinEq1: Iter= 10 NonCon= 0 RMS=1.83D-11 Max=4.13D-10 Linear equations converged to 2.742D-10 2.742D-09 after 10 iterations. DSYEVD returned Info= 137 IAlg= 4 N= 68 NDim= 68 NE2= 245506 trying DSYEV. DSYEVD returned Info= 129 IAlg= 4 N= 64 NDim= 64 NE2= 260850 trying DSYEV. DSYEVD returned Info= 87 IAlg= 4 N= 43 NDim= 43 NE2= 388243 trying DSYEV. Density matrix is not symmetric, so final MOs not symmetrized. SCF Done: E(US-VWN) = -4015.43524837 a.u. after 12 cycles Convg = 0.1890D-08 53 Fock formations. 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-0.00941 0.00627 32 2PX 0.00000 0.00000 33 2PY 0.00000 0.00000 34 2PZ -0.01438 0.00221 35 3S -0.01836 0.02573 36 3PX 0.00000 0.00000 37 3PY 0.00000 0.00000 38 3PZ 0.04242 -0.02001 39 4S 0.07084 -0.21774 40 4PX 0.00000 0.00000 41 4PY 0.00000 0.00000 42 4PZ 0.03510 -0.12737 43 3 Cl 1S -0.00213 0.00038 44 2S 0.03486 0.00627 45 2PX 0.05325 0.00221 46 2PY 0.00000 0.00000 47 2PZ 0.00000 0.00000 48 3S 0.06798 0.02573 49 3PX -0.15710 -0.02001 50 3PY 0.00000 0.00000 51 3PZ 0.00000 0.00000 52 4S -0.26234 -0.21774 53 4PX -0.12997 -0.12737 54 4PY 0.00000 0.00000 55 4PZ 0.00000 0.00000 56 4 Cl 1S 0.00156 0.00038 57 2S -0.02544 0.00627 58 2PX 0.00000 0.00000 59 2PY -0.03887 0.00221 60 2PZ 0.00000 0.00000 61 3S -0.04962 0.02573 62 3PX 0.00000 0.00000 63 3PY 0.11467 -0.02001 64 3PZ 0.00000 0.00000 65 4S 0.19149 -0.21774 66 4PX 0.00000 0.00000 67 4PY 0.09487 -0.12737 68 4PZ 0.00000 0.00000 69 5 Cl 1S 0.00058 0.00038 70 2S -0.00941 0.00627 71 2PX 0.00000 0.00000 72 2PY 0.00000 0.00000 73 2PZ 0.01438 -0.00221 74 3S -0.01836 0.02573 75 3PX 0.00000 0.00000 76 3PY 0.00000 0.00000 77 3PZ -0.04242 0.02001 78 4S 0.07084 -0.21774 79 4PX 0.00000 0.00000 80 4PY 0.00000 0.00000 81 4PZ -0.03510 0.12737 82 6 Cl 1S -0.00213 0.00038 83 2S 0.03486 0.00627 84 2PX -0.05325 -0.00221 85 2PY 0.00000 0.00000 86 2PZ 0.00000 0.00000 87 3S 0.06798 0.02573 88 3PX 0.15710 0.02001 89 3PY 0.00000 0.00000 90 3PZ 0.00000 0.00000 91 4S -0.26234 -0.21774 92 4PX 0.12997 0.12737 93 4PY 0.00000 0.00000 94 4PZ 0.00000 0.00000 95 7 Cl 1S 0.00156 0.00038 96 2S -0.02544 0.00627 97 2PX 0.00000 0.00000 98 2PY 0.03887 -0.00221 99 2PZ 0.00000 0.00000 100 3S -0.04962 0.02573 101 3PX 0.00000 0.00000 102 3PY -0.11467 0.02001 103 3PZ 0.00000 0.00000 104 4S 0.19149 -0.21774 105 4PX 0.00000 0.00000 106 4PY -0.09487 0.12737 107 4PZ 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Fe 36.013086 -1.353672 -1.353672 -1.353672 -1.353672 -1.353672 2 Cl -1.353672 18.408294 0.069299 0.069299 0.019672 0.069299 3 Cl -1.353672 0.069299 18.408294 0.069299 0.069299 0.019672 4 Cl -1.353672 0.069299 0.069299 18.408294 0.069299 0.069299 5 Cl -1.353672 0.019672 0.069299 0.069299 18.408294 0.069299 6 Cl -1.353672 0.069299 0.019672 0.069299 0.069299 18.408294 7 Cl -1.353672 0.069299 0.069299 0.019672 0.069299 0.069299 7 1 Fe -1.353672 2 Cl 0.069299 3 Cl 0.069299 4 Cl 0.019672 5 Cl 0.069299 6 Cl 0.069299 7 Cl 18.408294 Mulliken atomic charges: 1 1 Fe -1.891052 2 Cl -0.351491 3 Cl -0.351491 4 Cl -0.351491 5 Cl -0.351491 6 Cl -0.351491 7 Cl -0.351491 Sum of Mulliken atomic charges = -4.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -1.891052 2 Cl -0.351491 3 Cl -0.351491 4 Cl -0.351491 5 Cl -0.351491 6 Cl -0.351491 7 Cl -0.351491 Sum of Mulliken charges with hydrogens summed into heavy atoms = -4.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Fe -6.853288 1.535529 1.535529 1.535529 1.535529 1.535529 2 Cl 1.535529 -0.595997 -0.161938 -0.161938 -0.018425 -0.161938 3 Cl 1.535529 -0.161938 -0.595997 -0.161938 -0.161938 -0.018425 4 Cl 1.535529 -0.161938 -0.161938 -0.595997 -0.161938 -0.161938 5 Cl 1.535529 -0.018425 -0.161938 -0.161938 -0.595997 -0.161938 6 Cl 1.535529 -0.161938 -0.018425 -0.161938 -0.161938 -0.595997 7 Cl 1.535529 -0.161938 -0.161938 -0.018425 -0.161938 -0.161938 7 1 Fe 1.535529 2 Cl -0.161938 3 Cl -0.161938 4 Cl -0.018425 5 Cl -0.161938 6 Cl -0.161938 7 Cl -0.595997 Mulliken atomic spin densities: 1 1 Fe 2.359884 2 Cl 0.273353 3 Cl 0.273353 4 Cl 0.273353 5 Cl 0.273353 6 Cl 0.273353 7 Cl 0.273353 Sum of Mulliken atomic spin densities = 4.00000 Electronic spatial extent (au): = 2879.8788 Charge= -4.0000 electrons Dipole moment (field-independent basis, Debye): X= -22.0392 Y= -13.2908 Z= 0.0000 Tot= 25.7366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3327 YY= -166.2455 ZZ= -157.0513 XY= -15.2460 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7895 YY= 2.2977 ZZ= 11.4919 XY= -15.2460 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -569.4661 YYY= -332.2898 ZZZ= 0.0000 XYY= -190.7019 XXY= -126.1321 XXZ= 0.0000 XZZ= -180.1552 YZZ= -108.6432 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2595.0035 YYYY= -1777.1253 ZZZZ= -1321.7896 XXXY= -393.9389 XXXZ= 0.0000 YYYX= -381.1731 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -691.4688 XXZZ= -604.2145 YYZZ= -472.7127 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -124.6257 N-N= 1.362999599066D+03 E-N=-1.845030092440D+04 KE= 6.009507030848D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -253.575780 325.533851 2 O -99.648136 136.939355 3 O -99.648136 136.939355 4 O -99.648136 136.939355 5 O -99.648128 136.940313 6 O -99.648123 136.940958 7 O -99.648123 136.940958 8 O -28.988121 60.016755 9 O -24.971934 58.762180 10 O -24.971934 58.762180 11 O -24.971934 58.762180 12 O -8.492769 21.705490 13 O -8.492769 21.705490 14 O -8.492769 21.705490 15 O -8.492761 21.707246 16 O -8.492721 21.710238 17 O -8.492721 21.710238 18 O -6.349767 20.479061 19 O -6.349700 20.486085 20 O -6.349700 20.486085 21 O -6.349700 20.486085 22 O -6.349699 20.486115 23 O -6.349699 20.486115 24 O -6.344589 20.492307 25 O -6.344589 20.492307 26 O -6.344589 20.492307 27 O -6.344559 20.495380 28 O -6.344559 20.495380 29 O -6.344559 20.495380 30 O -6.344541 20.498638 31 O -6.344541 20.498638 32 O -6.344541 20.498638 33 O -6.344527 20.501605 34 O -6.344527 20.501605 35 O -6.344527 20.501605 36 O -2.794955 12.860571 37 O -1.621822 11.130676 38 O -1.621822 11.130676 39 O -1.621822 11.130676 40 O -0.147248 2.835521 41 O -0.105367 3.193119 42 O -0.105367 3.193119 43 O -0.105367 3.193119 44 O -0.097273 3.325531 45 O -0.097273 3.325531 46 O 0.214621 2.300284 47 O 0.217705 4.539360 48 O 0.217705 4.539360 49 O 0.236285 4.220349 50 O 0.236285 4.220349 51 O 0.236285 4.220349 52 O 0.266796 2.205142 53 O 0.266796 2.205142 54 O 0.266796 2.205142 55 O 0.344820 2.306077 56 O 0.344820 2.306077 57 O 0.344820 2.306077 58 O 0.345304 2.312207 59 O 0.345304 2.312207 60 O 0.345304 2.312207 61 O 0.346984 4.992775 62 O 0.346984 4.992775 63 O 0.346984 4.992775 64 O 0.378486 2.599460 65 O 0.378486 2.599460 66 O 0.378486 2.599460 67 O 0.434648 5.539961 68 O 0.434648 5.539961 69 V 0.559554 0.650855 70 V 0.575146 0.721452 71 V 0.575146 0.721452 72 V 0.575146 0.721452 73 V 0.770711 1.813843 74 V 0.926519 2.939058 75 V 0.926519 2.939058 76 V 0.971963 3.724215 77 V 0.981583 3.193453 78 V 0.981583 3.193453 79 V 0.981583 3.193453 80 V 1.015103 4.022291 81 V 1.015103 4.022291 82 V 1.015103 4.022291 83 V 1.026915 2.866276 84 V 1.026915 2.866276 85 V 1.026915 2.866276 86 V 1.057905 2.970016 87 V 1.057905 2.970016 88 V 1.057905 2.970016 89 V 1.134404 2.886124 90 V 1.134404 2.886124 91 V 1.134404 2.886124 92 V 1.184956 3.289510 93 V 1.184956 3.289510 94 V 1.184956 3.289510 95 V 1.209181 3.439111 96 V 1.275688 3.150377 97 V 1.275688 3.150377 98 V 1.628386 4.368058 99 V 1.628386 4.368058 100 V 1.628386 4.368058 101 V 1.806679 4.739919 102 V 1.928283 7.277244 103 V 1.928283 7.277244 104 V 1.928283 7.277244 105 V 2.096823 7.564605 106 V 2.096823 7.564605 107 V 20.929348 39.944263 Orbital energies and kinetic energies (beta): 1 2 1 O -253.574154 325.537304 2 O -99.647048 136.939657 3 O -99.647048 136.939657 4 O -99.647048 136.939657 5 O -99.647040 136.940614 6 O -99.647035 136.941260 7 O -99.647035 136.941260 8 O -28.912237 60.085221 9 O -24.913550 58.827607 10 O -24.913550 58.827607 11 O -24.913550 58.827607 12 O -8.491577 21.706979 13 O -8.491577 21.706979 14 O -8.491577 21.706979 15 O -8.491570 21.708701 16 O -8.491529 21.711730 17 O -8.491529 21.711730 18 O -6.347962 20.480613 19 O -6.347896 20.487630 20 O -6.347896 20.487630 21 O -6.347896 20.487630 22 O -6.347895 20.487678 23 O -6.347895 20.487678 24 O -6.343294 20.493484 25 O -6.343294 20.493484 26 O -6.343294 20.493484 27 O -6.343265 20.496548 28 O -6.343265 20.496548 29 O -6.343265 20.496548 30 O -6.343247 20.499784 31 O -6.343247 20.499784 32 O -6.343247 20.499784 33 O -6.343233 20.502729 34 O -6.343233 20.502729 35 O -6.343233 20.502729 36 O -2.637698 12.700638 37 O -1.469562 10.933856 38 O -1.469562 10.933856 39 O -1.469562 10.933856 40 O -0.140115 2.841210 41 O -0.099371 3.192896 42 O -0.099371 3.192896 43 O -0.099371 3.192896 44 O -0.089546 3.298850 45 O -0.089546 3.298850 46 O 0.224808 2.277506 47 O 0.268777 3.267427 48 O 0.268777 3.267427 49 O 0.273676 2.194139 50 O 0.273676 2.194139 51 O 0.273676 2.194139 52 O 0.274075 2.241686 53 O 0.274075 2.241686 54 O 0.274075 2.241686 55 O 0.348170 2.271797 56 O 0.348170 2.271797 57 O 0.348170 2.271797 58 O 0.348754 2.292475 59 O 0.348754 2.292475 60 O 0.348754 2.292475 61 O 0.382327 2.583024 62 O 0.382327 2.583024 63 O 0.382327 2.583024 64 O 0.549915 0.634723 65 V 0.449781 6.573048 66 V 0.449781 6.573048 67 V 0.449781 6.573048 68 V 0.519071 6.440016 69 V 0.519071 6.440016 70 V 0.565793 0.746409 71 V 0.565793 0.746409 72 V 0.565793 0.746409 73 V 0.787325 1.624896 74 V 0.928748 3.006616 75 V 0.928748 3.006616 76 V 0.979607 3.840662 77 V 0.981004 3.211417 78 V 0.981004 3.211417 79 V 0.981004 3.211417 80 V 1.025527 3.481273 81 V 1.025527 3.481273 82 V 1.025527 3.481273 83 V 1.032158 3.359901 84 V 1.032158 3.359901 85 V 1.032158 3.359901 86 V 1.056463 2.988602 87 V 1.056463 2.988602 88 V 1.056463 2.988602 89 V 1.133044 2.901392 90 V 1.133044 2.901392 91 V 1.133044 2.901392 92 V 1.190683 3.328771 93 V 1.190683 3.328771 94 V 1.190683 3.328771 95 V 1.213678 3.481539 96 V 1.277600 3.150307 97 V 1.277600 3.150307 98 V 1.668173 4.523620 99 V 1.668173 4.523620 100 V 1.668173 4.523620 101 V 1.842651 4.903391 102 V 2.014362 7.656545 103 V 2.014362 7.656545 104 V 2.014362 7.656545 105 V 2.173142 7.892318 106 V 2.173142 7.892318 107 V 21.041802 39.928791 Total kinetic energy from orbitals= 4.017893743609D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Fe(57) 0.32841 11.90816 4.24913 3.97214 2 Cl(35) -0.02137 -2.34246 -0.83585 -0.78136 3 Cl(35) -0.02137 -2.34246 -0.83585 -0.78136 4 Cl(35) -0.02137 -2.34246 -0.83585 -0.78136 5 Cl(35) -0.02137 -2.34246 -0.83585 -0.78136 6 Cl(35) -0.02137 -2.34246 -0.83585 -0.78136 7 Cl(35) -0.02137 -2.34246 -0.83585 -0.78136 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom -0.220488 -0.220488 0.440977 3 Atom 0.440977 -0.220488 -0.220488 4 Atom -0.220488 0.440977 -0.220488 5 Atom -0.220488 -0.220488 0.440977 6 Atom 0.440977 -0.220488 -0.220488 7 Atom -0.220488 0.440977 -0.220488 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 0.8509 0.5207 -0.0693 1 Fe(57) Bbb 0.0000 0.000 0.000 0.000 -0.1384 0.3494 0.9267 Bcc 0.0000 0.000 0.000 0.000 -0.5067 0.7790 -0.3694 Baa -0.2205 -11.540 -4.118 -3.849 0.0106 0.9999 0.0000 2 Cl(35) Bbb -0.2205 -11.540 -4.118 -3.849 0.9999 -0.0106 0.0000 Bcc 0.4410 23.080 8.235 7.699 0.0000 0.0000 1.0000 Baa -0.2205 -11.540 -4.118 -3.849 0.0000 0.0521 0.9986 3 Cl(35) Bbb -0.2205 -11.540 -4.118 -3.849 0.0000 0.9986 -0.0521 Bcc 0.4410 23.080 8.235 7.699 1.0000 0.0000 0.0000 Baa -0.2205 -11.540 -4.118 -3.849 0.0099 0.0000 1.0000 4 Cl(35) Bbb -0.2205 -11.540 -4.118 -3.849 1.0000 0.0000 -0.0099 Bcc 0.4410 23.080 8.235 7.699 0.0000 1.0000 0.0000 Baa -0.2205 -11.540 -4.118 -3.849 0.0144 0.9999 0.0000 5 Cl(35) Bbb -0.2205 -11.540 -4.118 -3.849 0.9999 -0.0144 0.0000 Bcc 0.4410 23.080 8.235 7.699 0.0000 0.0000 1.0000 Baa -0.2205 -11.540 -4.118 -3.849 0.0000 0.0544 0.9985 6 Cl(35) Bbb -0.2205 -11.540 -4.118 -3.849 0.0000 0.9985 -0.0544 Bcc 0.4410 23.080 8.235 7.699 1.0000 0.0000 0.0000 Baa -0.2205 -11.540 -4.118 -3.849 0.0110 0.0000 0.9999 7 Cl(35) Bbb -0.2205 -11.540 -4.118 -3.849 0.9999 0.0000 -0.0110 Bcc 0.4410 23.080 8.235 7.699 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- Test job not archived. 1\1\GINC-LORDRIDTY4\SP\USVWN\6-31G\Cl6Fe1(4-,5)\LORDRI\09-Nov-2016\0\\ # scf=xqc lsda/6-31g geom=connectivity gfinput iop(6/7=3) nosymm\\Titl e Card Required\\-4,5\Fe,0,1.14711024,0.69176882,0.\Cl,0,1.14711024,0. 69176882,-2.15\Cl,0,-1.00288976,0.69176882,0.\Cl,0,1.14711024,-1.45823 118,0.\Cl,0,1.14711024,0.69176882,2.15\Cl,0,3.29711024,0.69176882,0.\C l,0,1.14711024,2.84176882,0.\\Version=IA32M-G09RevC.01\HF=-4015.435248 4\S2=7.003444\S2-1=0.\S2A=6.003687\RMSD=1.324e-04\Dipole=0.,0.,0.\Quad rupole=-10.2521925,1.7082722,8.5439203,-11.3350612,0.,0.\PG=OH [O(Fe1) ,3C4(Cl1.Cl1)]\\@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 1 minutes 33.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 9 16:02:08 2016.