Entering Gaussian System, Link 0=g09 Input=h-h-endiin-xxx-1b2-f01a-631s.gjf Output=h-h-endiin-xxx-1b2-f01a-631s.log Initial command: /opt/g09/l1.exe /scratch/g09/Gau-5842.inp -scrdir=/scratch/g09/ Entering Link 1 = /opt/g09/l1.exe PID= 5844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 24-Feb-2015 ****************************************** %chk=h-h-endiin-xxx-1b2-f01a %mem=5000MB %nprocshared=8 Will use up to 8 processors via shared memory. ---------------------------------------------------------------------- #p Freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale=1.0 00 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,111=298150,112=1000,113=1000000/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,74=-49,116=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Tue Feb 24 15:44:09 2015, MaxMem= 655360000 cpu: 0.4 (Enter /opt/g09/l101.exe) --- xxx --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.67702 1.09658 0.00003 H 1.19207 2.05343 0.00006 C -0.67704 1.09657 -0.00004 H -1.19212 2.0534 -0.00005 C -1.48456 -0.07181 -0.00005 C 1.48458 -0.07179 0.00007 C -2.20996 -1.04746 0.00003 H -2.82517 -1.91734 0.00006 C 2.20997 -1.04745 -0.00005 H 2.82519 -1.91733 -0.00004 NAtoms= 10 NQM= 10 NQMF= 0 NMic= 0 NMicF= 0 NTot= 10. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 12 1 12 12 12 1 12 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 0 1 0 0 0 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 Leave Link 101 at Tue Feb 24 15:44:09 2015, MaxMem= 655360000 cpu: 0.3 (Enter /opt/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Feb 24 15:44:09 2015, MaxMem= 655360000 cpu: 0.1 (Enter /opt/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677016 1.096583 0.000025 2 1 0 1.192065 2.053430 0.000056 3 6 0 -0.677040 1.096569 -0.000035 4 1 0 -1.192120 2.053399 -0.000049 5 6 0 -1.484562 -0.071805 -0.000047 6 6 0 1.484578 -0.071792 0.000068 7 6 0 -2.209958 -1.047463 0.000034 8 1 0 -2.825174 -1.917342 0.000060 9 6 0 2.209971 -1.047452 -0.000049 10 1 0 2.825192 -1.917328 -0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086661 0.000000 3 C 1.354056 2.099794 0.000000 4 H 2.099801 2.384185 1.086661 0.000000 5 C 2.457143 3.417741 1.420278 2.145231 0.000000 6 C 1.420302 2.145258 2.457165 3.417770 2.969140 7 C 3.596047 4.603183 2.635661 3.263639 1.215775 8 H 4.620506 5.648472 3.701100 4.293443 2.281063 9 C 2.635685 3.263679 3.596062 4.603205 3.821186 10 H 3.701124 4.293486 4.620520 5.648493 4.688276 6 7 8 9 10 6 C 0.000000 7 C 3.821195 0.000000 8 H 4.688285 1.065448 0.000000 9 C 1.215774 4.419929 5.109735 0.000000 10 H 2.281063 5.109736 5.650366 1.065449 0.000000 Stoichiometry C6H4 Framework group C1[X(C6H4)] Deg. of freedom 24 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 0.677016 1.096583 0.000025 2 1 0 1.192065 2.053430 0.000056 3 6 0 -0.677040 1.096569 -0.000035 4 1 0 -1.192120 2.053399 -0.000049 5 6 0 -1.484562 -0.071805 -0.000047 6 6 0 1.484578 -0.071792 0.000068 7 6 0 -2.209958 -1.047463 0.000034 8 1 0 -2.825174 -1.917342 0.000060 9 6 0 2.209971 -1.047452 -0.000049 10 1 0 2.825192 -1.917328 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0957117 2.5261014 1.8629012 Leave Link 202 at Tue Feb 24 15:44:09 2015, MaxMem= 655360000 cpu: 0.1 (Enter /opt/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 165.6798172516 Hartrees. IExCor= 419 DFT=T Ex+Corr=B2PLYPD ExCW=0 ScaHFX= 0.530000 ScaDFX= 0.470000 0.470000 0.730000 0.730000 ScalE2= 0.270000 0.270000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F R6Disp: Dispersion energy = -0.0026057965 Hartrees. Nuclear repulsion after empirical dispersion term = 165.6772114551 Hartrees. Leave Link 301 at Tue Feb 24 15:44:09 2015, MaxMem= 655360000 cpu: 0.3 (Enter /opt/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 620 NPtTot= 78612 NUsed= 83095 NTot= 83127 NSgBfM= 97 97 97 98 98 NAtAll= 10 10. Leave Link 302 at Tue Feb 24 15:44:10 2015, MaxMem= 655360000 cpu: 2.2 (Enter /opt/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 24 15:44:10 2015, MaxMem= 655360000 cpu: 0.2 (Enter /opt/g09/l401.exe) Harris functional with IExCor= 419 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 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. Petite list used in FoFCou. Harris En= -230.972651042334 Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Feb 24 15:44:11 2015, MaxMem= 655360000 cpu: 4.2 (Enter /opt/g09/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 82992 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=12817686. IEnd= 131472 IEndB= 131472 NGot= 655360000 MDV= 643486317 LenX= 643486317 LenY= 643476272 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -230.184414912678 DIIS: error= 5.04D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.184414912678 IErMin= 1 ErrMin= 5.04D-02 ErrMax= 5.04D-02 EMaxC= 1.00D-01 BMatC= 1.76D-01 BMatP= 1.76D-01 IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.264 Goal= None Shift= 0.000 GapD= 0.264 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.20D-02 MaxDP=1.70D-01 OVMax= 1.32D-01 Cycle 2 Pass 0 IDiag 1: E= -230.287355440810 Delta-E= -0.102940528132 Rises=F Damp=T DIIS: error= 1.42D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.287355440810 IErMin= 2 ErrMin= 1.42D-02 ErrMax= 1.42D-02 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 1.76D-01 IDIUse=3 WtCom= 8.58D-01 WtEn= 1.42D-01 Coeff-Com: -0.359D+00 0.136D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.308D+00 0.131D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=4.68D-03 MaxDP=9.45D-02 DE=-1.03D-01 OVMax= 4.70D-02 Cycle 3 Pass 0 IDiag 1: E= -230.372166422298 Delta-E= -0.084810981488 Rises=F Damp=F DIIS: error= 2.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.372166422298 IErMin= 3 ErrMin= 2.05D-03 ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 3.56D-04 BMatP= 1.94D-02 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02 Coeff-Com: -0.390D-01 0.957D-01 0.943D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.382D-01 0.937D-01 0.944D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.28D-04 MaxDP=4.96D-03 DE=-8.48D-02 OVMax= 8.91D-03 Cycle 4 Pass 0 IDiag 1: E= -230.372248797611 Delta-E= -0.000082375313 Rises=F Damp=F DIIS: error= 1.91D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.372248797611 IErMin= 4 ErrMin= 1.91D-03 ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 3.20D-04 BMatP= 3.56D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: -0.903D-02 0.737D-02 0.500D+00 0.502D+00 Coeff-En: 0.000D+00 0.000D+00 0.433D+00 0.567D+00 Coeff: -0.886D-02 0.723D-02 0.498D+00 0.503D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=2.05D-04 MaxDP=3.10D-03 DE=-8.24D-05 OVMax= 5.56D-03 Cycle 5 Pass 0 IDiag 1: E= -230.372530526125 Delta-E= -0.000281728514 Rises=F Damp=F DIIS: error= 6.30D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.372530526125 IErMin= 5 ErrMin= 6.30D-04 ErrMax= 6.30D-04 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 3.20D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.30D-03 Coeff-Com: -0.101D-02-0.519D-02 0.186D+00 0.262D+00 0.558D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.999D-03-0.516D-02 0.185D+00 0.260D+00 0.561D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.20D-05 MaxDP=7.13D-04 DE=-2.82D-04 OVMax= 2.28D-03 Cycle 6 Pass 0 IDiag 1: E= -230.372553334053 Delta-E= -0.000022807928 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.372553334053 IErMin= 6 ErrMin= 1.25D-04 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 2.15D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.724D-03-0.269D-02 0.482D-02 0.228D-01 0.204D+00 0.770D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.723D-03-0.268D-02 0.481D-02 0.228D-01 0.204D+00 0.770D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=2.48D-04 DE=-2.28D-05 OVMax= 5.71D-04 Cycle 7 Pass 0 IDiag 1: E= -230.372554826051 Delta-E= -0.000001491998 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.372554826051 IErMin= 7 ErrMin= 2.93D-05 ErrMax= 2.93D-05 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-03 0.920D-04-0.165D-01-0.218D-01-0.216D-01 0.961D-01 Coeff-Com: 0.964D+00 Coeff: 0.179D-03 0.920D-04-0.165D-01-0.218D-01-0.216D-01 0.961D-01 Coeff: 0.964D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=4.52D-05 DE=-1.49D-06 OVMax= 1.84D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -230.372555494166 Delta-E= -0.000000668116 Rises=F Damp=F DIIS: error= 5.24D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.372555494166 IErMin= 1 ErrMin= 5.24D-06 ErrMax= 5.24D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=4.52D-05 DE=-6.68D-07 OVMax= 4.22D-05 Cycle 9 Pass 1 IDiag 1: E= -230.372555497329 Delta-E= -0.000000003162 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.372555497329 IErMin= 2 ErrMin= 2.22D-06 ErrMax= 2.22D-06 EMaxC= 1.00D-01 BMatC= 3.33D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D+00 0.800D+00 Coeff: 0.200D+00 0.800D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=4.61D-06 DE=-3.16D-09 OVMax= 1.36D-05 Cycle 10 Pass 1 IDiag 1: E= -230.372555497514 Delta-E= -0.000000000185 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.372555497514 IErMin= 2 ErrMin= 2.22D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 3.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.976D-01 0.528D+00 0.570D+00 Coeff: -0.976D-01 0.528D+00 0.570D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=3.15D-06 DE=-1.85D-10 OVMax= 1.13D-05 Cycle 11 Pass 1 IDiag 1: E= -230.372555497886 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.372555497886 IErMin= 4 ErrMin= 3.34D-07 ErrMax= 3.34D-07 EMaxC= 1.00D-01 BMatC= 8.40D-12 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.862D-01 0.175D+00 0.785D+00 Coeff: -0.455D-01 0.862D-01 0.175D+00 0.785D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=6.11D-07 DE=-3.72D-10 OVMax= 1.83D-06 Cycle 12 Pass 1 IDiag 1: E= -230.372555497900 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.372555497900 IErMin= 5 ErrMin= 2.02D-07 ErrMax= 2.02D-07 EMaxC= 1.00D-01 BMatC= 9.05D-13 BMatP= 8.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.597D-01-0.395D-01 0.231D+00 0.865D+00 Coeff: 0.299D-02-0.597D-01-0.395D-01 0.231D+00 0.865D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=2.63D-07 DE=-1.40D-11 OVMax= 1.36D-06 Cycle 13 Pass 1 IDiag 1: E= -230.372555497902 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.18D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.372555497902 IErMin= 6 ErrMin= 3.18D-08 ErrMax= 3.18D-08 EMaxC= 1.00D-01 BMatC= 6.57D-14 BMatP= 9.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-02-0.191D-01-0.189D-01-0.569D-03 0.211D+00 0.824D+00 Coeff: 0.348D-02-0.191D-01-0.189D-01-0.569D-03 0.211D+00 0.824D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.00D-09 MaxDP=8.27D-08 DE=-2.10D-12 OVMax= 2.00D-07 SCF Done: E(RB2PLYPD) = -230.372555498 A.U. after 13 cycles Convg = 0.4999D-08 -V/T = 2.0073 KE= 2.286995315012D+02 PE=-8.656362541840D+02 EE= 2.408869557297D+02 Leave Link 502 at Tue Feb 24 15:44:17 2015, MaxMem= 655360000 cpu: 29.1 (Enter /opt/g09/l801.exe) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.14D-04 Largest core mixing into a valence orbital is 2.63D-05 Range of M.O.s used for correlation: 7 98 NBasis= 98 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 92 NOA= 14 NOB= 14 NVA= 78 NVB= 78 **** Warning!!: The largest alpha MO coefficient is 0.17966885D+02 Leave Link 801 at Tue Feb 24 15:44:17 2015, MaxMem= 655360000 cpu: 0.6 (Enter /opt/g09/l906.exe) DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 Frozen-core derivative calculation, NFC= 6 NFV= 0. FulOut=F Deriv=T AODrv=T NAtomX= 10 MMem= 0 MDisk= 14 MDiskD= 14 W3Min= 192080 MinDsk= 613843 NBas6D= 98 NBas2D= 5013 NTT= 4851 LW2= 3000000 MDV= 655237576 MDiskM= 92579 NBas2p= 4989 Disk-based method using ON**2 memory for 14 occupieds at a time. Permanent disk used for amplitudes= 3004170 words. Estimated scratch disk usage= 26561534 words. IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Actual scratch disk usage= 24203774 words. JobTyp=1 Pass 1: I= 7 to 20 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6456188646D-01 E2= -0.3303874011D-01 alpha-beta T2 = 0.3690428077D+00 E2= -0.1883801328D+00 beta-beta T2 = 0.6456188646D-01 E2= -0.3303874011D-01 The integrals were generated 1 times. E2(B2PLYPD) = -0.2544576131D+00 E(B2PLYPD) = -0.23062701311095D+03 Leave Link 906 at Tue Feb 24 15:44:40 2015, MaxMem= 655360000 cpu: 118.9 (Enter /opt/g09/l1101.exe) Using compressed Sx but separate Hx and Fx, NAtomX= 10. Will process 11 centers per pass. R6Disp: Adding dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Tue Feb 24 15:44:40 2015, MaxMem= 655360000 cpu: 2.0 (Enter /opt/g09/l1102.exe) Leave Link 1102 at Tue Feb 24 15:44:40 2015, MaxMem= 655360000 cpu: 0.1 (Enter /opt/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 655359816. G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Tue Feb 24 15:44:48 2015, MaxMem= 655360000 cpu: 38.5 (Enter /opt/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111 Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 655359896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=12591600. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 4.73D-15 3.03D-09 XBig12= 7.35D+01 7.48D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.73D-15 3.03D-09 XBig12= 8.03D+00 7.48D-01. 30 vectors produced by pass 2 Test12= 4.73D-15 3.03D-09 XBig12= 1.76D-01 1.14D-01. 30 vectors produced by pass 3 Test12= 4.73D-15 3.03D-09 XBig12= 1.74D-03 1.14D-02. 30 vectors produced by pass 4 Test12= 4.73D-15 3.03D-09 XBig12= 6.16D-06 4.98D-04. 30 vectors produced by pass 5 Test12= 4.73D-15 3.03D-09 XBig12= 1.29D-08 2.43D-05. 17 vectors produced by pass 6 Test12= 4.73D-15 3.03D-09 XBig12= 2.95D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 4.73D-15 3.03D-09 XBig12= 5.63D-14 5.13D-08. Inverted reduced A of dimension 200 with in-core refinement. FullF1: Do perturbations 1 to 33. Saving first derivative matrices. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Tue Feb 24 15:44:55 2015, MaxMem= 655360000 cpu: 47.5 (Enter /opt/g09/l811.exe) MDV= 655360000. DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 Form MO integral derivatives with frozen-active canonical formalism. MOERI=1 MOERIx=1 NAtoms= 10 NAtomX= 10. Discarding MO integrals. MO basis two electron integral derivatives will not be stored on disk. IAlg= 3 DoFC=T DoPWx=T Debug=F. Frozen-core window: NFC= 6 NFV= 0. Reordered first order wavefunction length = 4867200 In DefCFB: NBatch= 1 ICI= 20 ICA= 78 LFMax= 39 Large arrays: LIAPS= 59928960 LIARS= 16052400 words. In StABat: MaxSiz= 15 MinSiz= 8 NAtomB= 7 DoIAMN: NPSUse= 8. Leave Link 811 at Tue Feb 24 15:45:29 2015, MaxMem= 655360000 cpu: 189.0 (Enter /opt/g09/l804.exe) Frozen-core window: NFC= 6 NFV= 0. Closed-shell transformation, MDV= 655360000 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 20 LenV= 655015374 LASXX= 8003395 LTotXX= 8003395 LenRXX= 8003395 LTotAB= 8258670 MaxLAS= 9507960 LenRXY= 9507960 NonZer= 16006790 LenScr= 24772608 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 42283963 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 8 JobTyp=0 Pass 1: I= 1 to 20. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 20. Begin second half transformation for I= 10. Begin second half transformation for I= 20. Complete sort for second half transformation. Second half transformation complete. SymMOI: orbitals are not symmetric. DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 Spin components of T(2) and E(2): alpha-alpha T2 = 0.6456188646D-01 E2= -0.3303874011D-01 alpha-beta T2 = 0.3690428077D+00 E2= -0.1883801328D+00 beta-beta T2 = 0.6456188646D-01 E2= -0.3303874011D-01 E2(B2PLYPD) = -0.2544576131D+00 E(B2PLYPD) = -0.23062701311095D+03 Leave Link 804 at Tue Feb 24 15:46:03 2015, MaxMem= 655360000 cpu: 165.9 (Enter /opt/g09/l1002.exe) Minotr: Closed shell wavefunction. Computing MP2/KS-MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=1111111111 Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 655359896 using IRadAn= 0. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=12593910. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations separately, MaxMat= 0. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=2.56D-03 Max=4.04D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.59D-04 Max=1.19D-02 LinEq1: Iter= 2 NonCon= 1 RMS=5.15D-04 Max=1.08D-02 LinEq1: Iter= 3 NonCon= 1 RMS=2.27D-04 Max=5.20D-03 LinEq1: Iter= 4 NonCon= 1 RMS=6.23D-05 Max=9.54D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.97D-05 Max=2.63D-04 LinEq1: Iter= 6 NonCon= 1 RMS=8.92D-06 Max=1.25D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.67D-06 Max=4.46D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.72D-07 Max=6.54D-06 LinEq1: Iter= 9 NonCon= 1 RMS=8.45D-08 Max=7.90D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.79D-08 Max=2.03D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.34D-08 Max=1.84D-07 LinEq1: Iter= 12 NonCon= 1 RMS=2.36D-09 Max=2.29D-08 LinEq1: Iter= 13 NonCon= 1 RMS=4.82D-10 Max=9.56D-09 LinEq1: Iter= 14 NonCon= 1 RMS=2.64D-10 Max=5.63D-09 LinEq1: Iter= 15 NonCon= 0 RMS=5.62D-11 Max=5.43D-10 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Tue Feb 24 15:46:12 2015, MaxMem= 655360000 cpu: 44.7 (Enter /opt/g09/l1102.exe) Use density number 2. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 24 15:46:12 2015, MaxMem= 655360000 cpu: 0.3 (Enter /opt/g09/l1110.exe) Forming Gx(P) for generalized density number 2 NAtomX= 10. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 655359816. G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Tue Feb 24 15:46:19 2015, MaxMem= 655360000 cpu: 39.9 (Enter /opt/g09/l1112.exe) MP22nd: MDV= 655360000 DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 Generate precomputed XC quadrature information. This link is doing NAtomX= 10 total of 33 degrees of freedom. Using ON3 I/O method in MakUI. Frozen-core window: NFC= 6 NFV= 0. Using Ix for Sx. Use MO integrals over full window. Using OV2 memory method for fx*t*t/D, MaxI= 20 DoOO2=F NP= 8. R2 and R3 integrals will be kept in memory, NReq= 24357052. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. DD1Dir will call FoFMem 1 times, MxPair= 990 NAB= 400 NAA= 190 NBB= 0. Symmetry is being used. R6Disp: Adding dispersion energy 1st derivatives to the gradient. Discarding MO integrals. Leave Link 1112 at Tue Feb 24 15:47:20 2015, MaxMem= 655360000 cpu: 331.9 (Enter /opt/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.66354 -10.66248 -10.63391 -10.63390 -10.62952 Alpha occ. eigenvalues -- -10.62952 -0.94528 -0.87152 -0.83404 -0.73774 Alpha occ. eigenvalues -- -0.63851 -0.59882 -0.57618 -0.54177 -0.48165 Alpha occ. eigenvalues -- -0.41116 -0.34444 -0.32529 -0.32065 -0.26556 Alpha virt. eigenvalues -- 0.00210 0.09512 0.12765 0.15290 0.18056 Alpha virt. eigenvalues -- 0.18159 0.20531 0.22549 0.23986 0.31215 Alpha virt. eigenvalues -- 0.44122 0.47816 0.49966 0.50991 0.52131 Alpha virt. eigenvalues -- 0.58678 0.58953 0.64003 0.65341 0.66588 Alpha virt. eigenvalues -- 0.68439 0.70314 0.75926 0.76886 0.79815 Alpha virt. eigenvalues -- 0.82937 0.83576 0.87152 0.90607 0.93746 Alpha virt. eigenvalues -- 0.95085 0.97419 1.02858 1.04183 1.12887 Alpha virt. eigenvalues -- 1.17478 1.29408 1.29663 1.35728 1.40804 Alpha virt. eigenvalues -- 1.52989 1.54074 1.57688 1.60927 1.65335 Alpha virt. eigenvalues -- 1.66279 1.67370 1.69207 1.69414 1.75599 Alpha virt. eigenvalues -- 1.83231 1.96616 2.00927 2.02811 2.07516 Alpha virt. eigenvalues -- 2.08329 2.10695 2.12207 2.13564 2.27017 Alpha virt. eigenvalues -- 2.36941 2.44192 2.50901 2.68595 2.73915 Alpha virt. eigenvalues -- 2.80749 2.87685 2.91550 2.96070 3.26461 Alpha virt. eigenvalues -- 3.46910 3.62571 4.22050 4.30536 4.38902 Alpha virt. eigenvalues -- 4.44967 4.73367 5.02050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225440 0.367509 0.513233 -0.041892 -0.019199 0.381821 2 H 0.367509 0.501370 -0.041892 -0.002641 0.001544 -0.023497 3 C 0.513233 -0.041892 5.225464 0.367508 0.381828 -0.019203 4 H -0.041892 -0.002641 0.367508 0.501369 -0.023497 0.001544 5 C -0.019199 0.001544 0.381828 -0.023497 4.564122 -0.012525 6 C 0.381821 -0.023497 -0.019203 0.001544 -0.012525 4.564112 7 C 0.007744 -0.000134 -0.218074 0.001689 0.806442 -0.002945 8 H -0.000045 0.000000 0.002584 0.000016 0.023123 0.000028 9 C -0.218050 0.001689 0.007743 -0.000134 -0.002945 0.806468 10 H 0.002584 0.000016 -0.000045 0.000000 0.000028 0.023123 7 8 9 10 1 C 0.007744 -0.000045 -0.218050 0.002584 2 H -0.000134 0.000000 0.001689 0.000016 3 C -0.218074 0.002584 0.007743 -0.000045 4 H 0.001689 0.000016 -0.000134 0.000000 5 C 0.806442 0.023123 -0.002945 0.000028 6 C -0.002945 0.000028 0.806468 0.023123 7 C 5.572080 0.336959 -0.001344 0.000012 8 H 0.336959 0.392859 0.000012 0.000001 9 C -0.001344 0.000012 5.572034 0.336959 10 H 0.000012 0.000001 0.336959 0.392859 Mulliken atomic charges: 1 1 C -0.219146 2 H 0.196036 3 C -0.219146 4 H 0.196038 5 C 0.281080 6 C 0.281075 7 C -0.502430 8 H 0.244464 9 C -0.502432 10 H 0.244464 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023111 3 C -0.023109 5 C 0.281080 6 C 0.281075 7 C -0.257967 9 C -0.257968 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081629 2 H 0.029033 3 C 0.081627 4 H 0.029034 5 C -0.055478 6 C -0.055484 7 C -0.270786 8 H 0.215605 9 C -0.270785 10 H 0.215605 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.110662 2 H 0.000000 3 C 0.110661 4 H 0.000000 5 C -0.055478 6 C -0.055484 7 C -0.055181 8 H 0.000000 9 C -0.055180 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.1681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1022 Z= 0.0001 Tot= 0.1022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1244 YY= -26.1718 ZZ= -37.1791 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0341 YY= 4.9866 ZZ= -6.0207 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.1511 ZZZ= 0.0001 XYY= -0.0001 XXY= -19.5879 XXZ= 0.0003 XZZ= -0.0001 YZZ= 0.2798 YYZ= 0.0002 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -542.8786 YYYY= -199.3449 ZZZZ= -38.7937 XXXY= -0.0013 XXXZ= -0.0018 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.0448 XXZZ= -112.7658 YYZZ= -50.0871 XXYZ= -0.0005 YYXZ= -0.0006 ZZXY= 0.0000 N-N= 1.656772114551D+02 E-N=-8.656362538017D+02 KE= 2.286995315012D+02 Exact polarizability: 86.223 0.000 63.797 -0.001 0.000 20.366 Approx polarizability: 104.373 0.001 86.654 -0.003 0.001 24.637 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Feb 24 15:47:21 2015, MaxMem= 655360000 cpu: 2.5 (Enter /opt/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 2. R6Disp: Adding dispersion energy 2nd derivatives to the Hessian. Leave Link 701 at Tue Feb 24 15:47:21 2015, MaxMem= 655360000 cpu: 2.1 (Enter /opt/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 24 15:47:21 2015, MaxMem= 655360000 cpu: 0.0 (Enter /opt/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Feb 24 15:47:38 2015, MaxMem= 655360000 cpu: 89.4 (Enter /opt/g09/l716.exe) Dipole =-1.39084860D-05 2.15193302D-02 2.05408425D-05 Polarizability= 8.62226239D+01 3.85597210D-04 6.37972098D+01 -1.37620436D-03 2.91022439D-04 2.03661508D+01 Full mass-weighted force constant matrix: Low frequencies --- -5.5430 -4.7566 -3.2957 -0.0004 0.0003 0.0008 Low frequencies --- 105.7621 225.1444 250.8720 Diagonal vibrational polarizability: 6.3397934 2.8965692 11.2784821 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 105.7621 225.1444 250.8720 Red. masses -- 4.5848 4.1234 4.9430 Frc consts -- 0.0302 0.1231 0.1833 IR Inten -- 0.0919 0.0000 2.8754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 0.00 -0.23 0.08 0.16 0.00 2 1 0.04 0.09 0.00 0.00 0.00 -0.42 -0.13 0.27 0.00 3 6 0.00 0.11 0.00 0.00 0.00 0.23 0.08 -0.16 0.00 4 1 -0.04 0.09 0.00 0.00 0.00 0.42 -0.13 -0.27 0.00 5 6 0.11 0.04 0.00 0.00 0.00 0.23 0.19 -0.25 0.00 6 6 -0.11 0.04 0.00 0.00 0.00 -0.23 0.19 0.25 0.00 7 6 0.34 -0.14 0.00 0.00 0.00 -0.20 -0.22 0.05 0.00 8 1 0.51 -0.26 0.00 0.00 0.00 -0.43 -0.44 0.20 0.00 9 6 -0.34 -0.14 0.00 0.00 0.00 0.20 -0.22 -0.05 0.00 10 1 -0.51 -0.26 0.00 0.00 0.00 0.43 -0.44 -0.20 0.00 4 5 6 A A A Frequencies -- 353.2099 440.6207 493.7385 Red. masses -- 3.6655 7.8527 2.2210 Frc consts -- 0.2694 0.8983 0.3190 IR Inten -- 3.6311 3.3533 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 -0.13 2 1 0.00 0.00 0.58 0.26 -0.10 0.00 0.00 0.00 -0.17 3 6 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 0.13 4 1 0.00 0.00 0.58 -0.26 -0.10 0.00 0.00 0.00 0.17 5 6 0.00 0.00 -0.30 0.48 -0.23 0.00 0.00 0.00 -0.15 6 6 0.00 0.00 -0.30 -0.48 -0.23 0.00 0.00 0.00 0.15 7 6 0.00 0.00 0.16 -0.04 0.16 0.00 0.00 0.00 0.12 8 1 0.00 0.00 0.21 -0.19 0.27 0.00 0.00 0.00 -0.65 9 6 0.00 0.00 0.16 0.04 0.16 0.00 0.00 0.00 -0.12 10 1 0.00 0.00 0.21 0.19 0.27 0.00 0.00 0.00 0.65 7 8 9 A A A Frequencies -- 553.2535 602.4375 602.7591 Red. masses -- 1.1710 1.2805 1.7933 Frc consts -- 0.2112 0.2738 0.3839 IR Inten -- 109.3074 58.7528 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.14 2 1 0.00 0.00 0.11 -0.02 -0.01 0.00 0.00 0.00 0.25 3 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.14 4 1 0.00 0.00 0.11 -0.02 0.01 0.00 0.00 0.00 -0.25 5 6 0.00 0.00 0.01 0.04 -0.02 0.00 0.00 0.00 0.12 6 6 0.00 0.00 0.01 0.04 0.02 0.00 0.00 0.00 -0.12 7 6 0.00 0.00 -0.09 -0.07 0.07 0.00 0.00 0.00 0.04 8 1 0.00 0.00 0.69 0.58 -0.39 0.00 0.00 0.00 -0.63 9 6 0.00 0.00 -0.09 -0.07 -0.07 0.00 0.00 0.00 -0.04 10 1 0.00 0.00 0.69 0.58 0.39 0.00 0.00 0.00 0.63 10 11 12 A A A Frequencies -- 610.0828 737.9468 779.8690 Red. masses -- 1.2037 5.4237 1.4498 Frc consts -- 0.2640 1.7402 0.5195 IR Inten -- 24.8121 5.1661 20.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.29 0.17 0.00 0.00 0.00 0.12 2 1 0.00 0.00 0.00 0.36 0.13 0.00 0.00 0.00 -0.68 3 6 0.00 0.00 0.00 0.29 -0.17 0.00 0.00 0.00 0.12 4 1 0.00 0.00 0.00 0.36 -0.13 0.00 0.00 0.00 -0.68 5 6 -0.01 0.01 0.00 -0.24 0.02 0.00 0.00 0.00 -0.07 6 6 0.01 0.01 0.00 -0.24 -0.02 0.00 0.00 0.00 -0.07 7 6 0.08 -0.05 0.00 -0.10 -0.13 0.00 0.00 0.00 0.00 8 1 -0.57 0.41 0.00 0.19 -0.35 0.00 0.00 0.00 0.11 9 6 -0.08 -0.05 0.00 -0.10 0.13 0.00 0.00 0.00 0.00 10 1 0.57 0.41 0.00 0.19 0.35 0.00 0.00 0.00 0.11 13 14 15 A A A Frequencies -- 902.4180 951.1490 1048.5892 Red. masses -- 6.0144 1.2275 2.9150 Frc consts -- 2.8857 0.6543 1.8884 IR Inten -- 5.1614 0.0000 13.5801 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.35 0.00 0.00 0.00 -0.10 -0.04 0.23 0.00 2 1 0.37 0.22 0.00 0.00 0.00 0.70 -0.44 0.44 0.00 3 6 -0.09 0.35 0.00 0.00 0.00 0.10 -0.04 -0.23 0.00 4 1 -0.37 0.22 0.00 0.00 0.00 -0.70 -0.44 -0.44 0.00 5 6 -0.06 -0.15 0.00 0.00 0.00 0.01 -0.02 0.11 0.00 6 6 0.06 -0.15 0.00 0.00 0.00 -0.01 -0.02 -0.11 0.00 7 6 -0.15 -0.20 0.00 0.00 0.00 -0.01 0.09 0.11 0.00 8 1 -0.22 -0.18 0.00 0.00 0.00 0.02 0.13 0.10 0.00 9 6 0.15 -0.20 0.00 0.00 0.00 0.01 0.09 -0.11 0.00 10 1 0.22 -0.18 0.00 0.00 0.00 -0.02 0.13 -0.10 0.00 16 17 18 A A A Frequencies -- 1259.6047 1442.0090 1653.5460 Red. masses -- 1.1086 1.4749 6.5601 Frc consts -- 1.0364 1.8070 10.5680 IR Inten -- 0.1131 2.3635 3.8886 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.09 0.11 0.00 0.49 -0.08 0.00 2 1 0.62 -0.33 0.00 0.63 -0.27 0.00 -0.29 0.39 0.00 3 6 -0.05 -0.02 0.00 -0.09 -0.11 0.00 -0.49 -0.08 0.00 4 1 -0.62 -0.33 0.00 0.63 0.27 0.00 0.29 0.39 0.00 5 6 -0.02 0.03 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 6 6 0.02 0.03 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 7 6 0.02 0.02 0.00 0.02 0.03 0.00 0.04 0.06 0.00 8 1 0.03 0.02 0.00 0.02 0.04 0.00 0.03 0.09 0.00 9 6 -0.02 0.02 0.00 0.02 -0.03 0.00 -0.04 0.06 0.00 10 1 -0.03 0.02 0.00 0.02 -0.04 0.00 -0.03 0.09 0.00 19 20 21 A A A Frequencies -- 2179.1300 2194.5273 3200.2785 Red. masses -- 6.3646 6.3663 1.0841 Frc consts -- 17.8069 18.0643 6.5417 IR Inten -- 6.2318 1.8785 0.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.00 -0.05 0.06 0.00 -0.03 -0.05 0.00 2 1 0.01 -0.04 0.00 0.01 0.03 0.00 0.33 0.62 0.00 3 6 -0.04 -0.06 0.00 -0.05 -0.06 0.00 -0.03 0.05 0.00 4 1 -0.01 -0.04 0.00 0.01 -0.03 0.00 0.33 -0.62 0.00 5 6 0.24 0.32 0.00 0.24 0.32 0.00 0.00 0.00 0.00 6 6 -0.24 0.32 0.00 0.24 -0.32 0.00 0.00 0.00 0.00 7 6 -0.17 -0.22 0.00 -0.17 -0.22 0.00 0.00 0.00 0.00 8 1 -0.30 -0.41 0.00 -0.30 -0.41 0.00 0.00 0.00 0.00 9 6 0.17 -0.22 0.00 -0.16 0.22 0.00 0.00 0.00 0.00 10 1 0.30 -0.41 0.00 -0.30 0.41 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 3216.3406 3509.7354 3510.0153 Red. masses -- 1.0944 1.1506 1.1499 Frc consts -- 6.6704 8.3509 8.3470 IR Inten -- 13.3670 56.1081 62.1425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.33 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.33 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 6 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 7 6 0.00 0.00 0.00 0.05 0.06 0.00 -0.05 -0.06 0.00 8 1 0.00 0.00 0.00 -0.40 -0.57 0.00 0.41 0.58 0.00 9 6 0.00 0.00 0.00 0.05 -0.06 0.00 0.04 -0.06 0.00 10 1 0.00 0.00 0.00 -0.41 0.58 0.00 -0.40 0.57 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 76.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 254.34252 714.43736 968.77988 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34054 0.12123 0.08941 Rotational constants (GHZ): 7.09571 2.52610 1.86290 Zero-point vibrational energy 184362.7 (Joules/Mol) 44.06375 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 152.17 323.93 360.95 508.19 633.95 (Kelvin) 710.38 796.01 866.77 867.23 877.77 1061.74 1122.06 1298.38 1368.49 1508.68 1812.29 2074.73 2379.08 3135.28 3157.43 4604.48 4627.59 5049.72 5050.12 Zero-point correction= 0.070220 (Hartree/Particle) Thermal correction to Energy= 0.076635 Thermal correction to Enthalpy= 0.077579 Thermal correction to Gibbs Free Energy= 0.040548 Sum of electronic and zero-point Energies= -230.556793 Sum of electronic and thermal Energies= -230.550378 Sum of electronic and thermal Enthalpies= -230.549434 Sum of electronic and thermal Free Energies= -230.586465 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.089 22.896 77.939 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.901 Rotational 0.889 2.981 26.668 Vibrational 46.312 16.935 12.370 Vibration 1 0.605 1.945 3.345 Vibration 2 0.650 1.803 1.917 Vibration 3 0.663 1.761 1.724 Vibration 4 0.729 1.569 1.152 Vibration 5 0.801 1.382 0.825 Vibration 6 0.849 1.264 0.674 Vibration 7 0.909 1.133 0.537 Vibration 8 0.961 1.027 0.445 Vibration 9 0.961 1.026 0.445 Vibration 10 0.969 1.010 0.433 Q Log10(Q) Ln(Q) Total Bot 0.223493D-18 -18.650737 -42.944909 Total V=0 0.444811D+14 13.648175 31.426085 Vib (Bot) 0.571043D-31 -31.243331 -71.940429 Vib (Bot) 1 0.193824D+01 0.287408 0.661782 Vib (Bot) 2 0.876651D+00 -0.057173 -0.131647 Vib (Bot) 3 0.777651D+00 -0.109215 -0.251477 Vib (Bot) 4 0.521260D+00 -0.282946 -0.651507 Vib (Bot) 5 0.392142D+00 -0.406557 -0.936132 Vib (Bot) 6 0.334720D+00 -0.475318 -1.094461 Vib (Bot) 7 0.282767D+00 -0.548571 -1.263131 Vib (Bot) 8 0.247238D+00 -0.606885 -1.397405 Vib (Bot) 9 0.247024D+00 -0.607261 -1.398270 Vib (Bot) 10 0.242212D+00 -0.615805 -1.417943 Vib (V=0) 0.113653D+02 1.055581 2.430565 Vib (V=0) 1 0.250170D+01 0.398235 0.916969 Vib (V=0) 2 0.150922D+01 0.178751 0.411590 Vib (V=0) 3 0.142452D+01 0.153669 0.353837 Vib (V=0) 4 0.122230D+01 0.087176 0.200731 Vib (V=0) 5 0.113543D+01 0.055162 0.127014 Vib (V=0) 6 0.110170D+01 0.042062 0.096850 Vib (V=0) 7 0.107442D+01 0.031174 0.071780 Vib (V=0) 8 0.105779D+01 0.024398 0.056179 Vib (V=0) 9 0.105769D+01 0.024359 0.056090 Vib (V=0) 10 0.105558D+01 0.023490 0.054088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260582D+08 7.415944 17.075842 Rotational 0.150193D+06 5.176651 11.919678 xxx IR Spectrum 33 33 22 1 1 1 1 55 22 11 6 4 2 0 9 9 7 7 6665 4 4 3 22 1 11 10 97 5 4 6 4 5 0 8 3 1005 9 4 5 52 0 00 60 59 4 2 0 9 1 2 0 8 0323 4 1 3 15 6 XX XX XX X X X X X X X X XX X X X X XX X X X X XX XX X X XX XX X X XX XX X XX XX XX XX XX XX XX XX XX XX XX X XX X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006171 -0.000006018 0.000002622 2 1 0.000004284 -0.000001188 -0.000000140 3 6 0.000003331 0.000003314 0.000000899 4 1 -0.000002513 0.000000295 -0.000001182 5 6 -0.000013428 -0.000006139 0.000003344 6 6 0.000002022 0.000007743 -0.000007306 7 6 0.000002201 -0.000000659 -0.000001900 8 1 0.000000615 0.000001191 -0.000000249 9 6 -0.000001993 -0.000000106 0.000004145 10 1 -0.000000689 0.000001567 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013428 RMS 0.000004136 Z-matrix is all fixed cartesians, so copy forces. Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.794185D+00 2 0.806731D-02 0.646160D+00 3 0.310866D-04 0.457381D-05 0.109405D+00 4 -0.120731D+00 -0.115852D+00 -0.605967D-05 0.128993D+00 5 -0.123575D+00 -0.277817D+00 -0.690776D-05 0.125539D+00 0.295741D+00 6 -0.617112D-05 -0.720554D-05 -0.337281D-01 0.642851D-05 0.736422D-05 7 -0.481312D+00 -0.166150D-01 -0.206433D-04 -0.127391D-01 0.248122D-02 8 0.166068D-01 -0.107560D+00 0.000000D+00 -0.295330D-01 0.311327D-02 9 -0.200758D-04 0.000000D+00 -0.407071D-01 0.000000D+00 0.000000D+00 10 -0.127394D-01 0.295321D-01 0.000000D+00 0.111299D-02 0.259497D-03 11 -0.248152D-02 0.311412D-02 0.000000D+00 -0.259484D-03 0.109786D-02 12 0.000000D+00 0.126769D-05 0.348912D-02 0.000000D+00 0.000000D+00 13 -0.363659D-01 -0.326737D-01 0.000000D+00 -0.541693D-02 0.472836D-03 14 -0.330663D-01 0.304140D-02 0.000000D+00 0.384135D-03 0.987131D-03 15 0.000000D+00 -0.164922D-05 -0.461381D-03 0.000000D+00 0.000000D+00 16 -0.146095D+00 0.115345D+00 -0.945831D-05 0.116483D-01 -0.591826D-02 17 0.966684D-01 -0.252419D+00 0.922070D-05 0.197899D-01 -0.246023D-01 18 -0.306188D-05 0.000000D+00 -0.485282D-01 0.000000D+00 0.000000D+00 19 0.714575D-02 -0.295046D-02 0.000000D+00 -0.372990D-03 0.164059D-03 20 0.123838D-01 -0.510262D-02 0.000000D+00 -0.672140D-03 0.422054D-03 21 -0.144740D-05 0.000000D+00 0.439006D-02 0.000000D+00 0.000000D+00 22 0.504162D-03 0.109892D-02 0.000000D+00 0.199877D-03 0.240582D-04 23 -0.255962D-03 -0.522253D-03 0.000000D+00 -0.128286D-03 0.569542D-05 24 0.000000D+00 0.000000D+00 -0.108823D-02 0.000000D+00 0.000000D+00 25 -0.937346D-02 0.106411D-01 0.627577D-05 -0.222067D-02 0.391519D-04 26 0.226202D-01 -0.113035D-01 -0.767212D-05 0.110544D-02 0.623757D-03 27 0.000000D+00 0.235144D-05 -0.400116D-03 0.000000D+00 0.000000D+00 28 0.478207D-02 0.340671D-02 0.000000D+00 -0.472951D-03 0.513510D-03 29 0.303183D-02 0.240865D-02 0.000000D+00 -0.372621D-03 0.428643D-03 30 0.000000D+00 0.000000D+00 0.762926D-02 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.226368D-01 7 0.000000D+00 0.794200D+00 8 -0.128257D-05 -0.803826D-02 0.646190D+00 9 0.348923D-02 0.250690D-04 -0.464218D-05 0.109402D+00 10 0.000000D+00 -0.120739D+00 0.115857D+00 -0.314808D-05 0.128999D+00 11 0.000000D+00 0.123579D+00 -0.277810D+00 0.367085D-05 -0.125543D+00 12 -0.647205D-02 -0.267028D-05 0.282905D-05 -0.337283D-01 0.370456D-05 13 0.000000D+00 -0.146102D+00 -0.115368D+00 -0.408776D-05 0.116490D-01 14 0.000000D+00 -0.966877D-01 -0.252455D+00 -0.327368D-05 -0.197893D-01 15 0.122910D-01 0.000000D+00 0.246179D-05 -0.485255D-01 0.000000D+00 16 0.108837D-05 -0.363649D-01 0.326720D-01 0.000000D+00 -0.541668D-02 17 0.115783D-05 0.330637D-01 0.304262D-02 0.147504D-05 -0.384175D-03 18 0.213327D-02 0.000000D+00 0.197502D-05 -0.461789D-03 0.000000D+00 19 0.000000D+00 -0.937466D-02 -0.106418D-01 0.337966D-05 -0.222064D-02 20 0.000000D+00 -0.226237D-01 -0.113052D-01 0.404685D-05 -0.110531D-02 21 -0.803589D-03 0.000000D+00 -0.138913D-05 -0.399359D-03 0.000000D+00 22 0.000000D+00 0.478217D-02 -0.340659D-02 0.000000D+00 -0.472907D-03 23 0.000000D+00 -0.303190D-02 0.240858D-02 0.000000D+00 0.372610D-03 24 -0.569257D-03 0.000000D+00 0.000000D+00 0.762937D-02 0.000000D+00 25 0.000000D+00 0.714514D-02 0.295056D-02 0.000000D+00 -0.373017D-03 26 0.000000D+00 -0.123831D-01 -0.510275D-02 0.000000D+00 0.672059D-03 27 0.116529D-02 -0.218041D-05 0.000000D+00 0.438998D-02 0.000000D+00 28 0.000000D+00 0.504175D-03 -0.109891D-02 0.000000D+00 0.199884D-03 29 0.000000D+00 0.255997D-03 -0.522267D-03 0.000000D+00 0.128291D-03 30 -0.142512D-03 0.000000D+00 0.000000D+00 -0.108825D-02 0.000000D+00 11 12 13 14 15 11 0.295734D+00 12 -0.385784D-05 0.226367D-01 13 0.591942D-02 0.000000D+00 0.551871D+00 14 -0.246043D-01 0.000000D+00 0.621630D+00 0.947212D+00 15 0.000000D+00 0.213388D-02 -0.322120D-04 -0.451495D-04 0.625898D-01 16 -0.473148D-03 0.000000D+00 0.330682D-02 0.620573D-02 0.000000D+00 17 0.987145D-03 0.000000D+00 -0.620564D-02 -0.755547D-02 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Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00183 0.00659 0.01058 0.01349 0.02638 Eigenvalues --- 0.03548 0.03707 0.04461 0.05148 0.06695 Eigenvalues --- 0.08424 0.11060 0.12034 0.17278 0.17437 Eigenvalues --- 0.17857 0.35013 0.51710 0.71025 0.88560 Eigenvalues --- 0.97132 1.31955 2.51827 2.54484 Angle between quadratic step and forces= 64.49 degrees. Linear search not attempted -- first point. TrRot= -0.000003 0.000000 0.000003 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.27937 0.00001 0.00000 0.00001 0.00001 1.27939 Y1 2.07224 -0.00001 0.00000 -0.00002 -0.00002 2.07222 Z1 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 X2 2.25268 0.00000 0.00000 0.00005 0.00005 2.25272 Y2 3.88042 0.00000 0.00000 -0.00004 -0.00004 3.88038 Z2 0.00011 0.00000 0.00000 -0.00011 -0.00011 -0.00001 X3 -1.27942 0.00000 0.00000 0.00000 0.00000 -1.27942 Y3 2.07222 0.00000 0.00000 -0.00001 -0.00001 2.07220 Z3 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00001 X4 -2.25278 0.00000 0.00000 0.00001 0.00000 -2.25278 Y4 3.88036 0.00000 0.00000 0.00000 -0.00001 3.88036 Z4 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 X5 -2.80542 -0.00001 0.00000 -0.00008 -0.00008 -2.80550 Y5 -0.13569 -0.00001 0.00000 0.00002 0.00002 -0.13568 Z5 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00002 X6 2.80545 0.00000 0.00000 0.00005 0.00004 2.80549 Y6 -0.13567 0.00001 0.00000 0.00002 0.00002 -0.13564 Z6 0.00013 -0.00001 0.00000 -0.00013 -0.00014 -0.00001 X7 -4.17622 0.00000 0.00000 -0.00003 -0.00003 -4.17625 Y7 -1.97942 0.00000 0.00000 -0.00002 -0.00002 -1.97944 Z7 0.00006 0.00000 0.00000 -0.00005 -0.00004 0.00002 X8 -5.33881 0.00000 0.00000 -0.00006 -0.00006 -5.33887 Y8 -3.62325 0.00000 0.00000 0.00001 0.00001 -3.62325 Z8 0.00011 0.00000 0.00000 -0.00010 -0.00009 0.00003 X9 4.17624 0.00000 0.00000 0.00002 0.00002 4.17626 Y9 -1.97940 0.00000 0.00000 0.00001 0.00001 -1.97939 Z9 -0.00009 0.00000 0.00000 0.00009 0.00008 -0.00001 X10 5.33884 0.00000 0.00000 0.00006 0.00006 5.33890 Y10 -3.62322 0.00000 0.00000 0.00004 0.00004 -3.62318 Z10 -0.00008 0.00000 0.00000 0.00007 0.00006 -0.00001 Item Value Threshold Converged? 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