Entering Gaussian System, Link 0=g09 Input=di-h-h-endiin-zzz-1b2-f01a-631s.gjf Output=di-h-h-endiin-zzz-1b2-f01a-631s.log Initial command: /opt/g09/l1.exe /scratch/g09/Gau-18813.inp -scrdir=/scratch/g09/ Entering Link 1 = /opt/g09/l1.exe PID= 18815. 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=di-h-h-endiin-zzz-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 17:55:46 2015, MaxMem= 655360000 cpu: 0.2 (Enter /opt/g09/l101.exe) --- xxx --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.44042 -0.24992 -0.53837 C -1.58878 -0.85845 -0.31624 C 1.58876 0.85838 0.31637 C 0.44046 0.24977 0.53851 C -2.72139 -1.4992 -0.00362 C 2.72134 1.49921 0.00381 C -4.00059 -0.90231 0.15553 C 4.00055 0.90238 -0.15548 H -0.09946 -0.08795 -1.5576 H 0.09954 0.08771 1.55773 C 4.24683 -0.4701 -0.04057 C 4.48395 -1.66453 0.05902 H 4.67598 -2.70928 0.144 C -4.24682 0.47017 0.04041 C -4.48389 1.66459 -0.05937 H -4.67588 2.70934 -0.14451 H -2.67663 -2.58192 0.11831 H -4.83877 -1.55593 0.38035 H 4.83871 1.55607 -0.38023 H 2.67655 2.58196 -0.11796 NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. 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 12 12 12 12 12 12 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 1 12 12 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 0 0 1 1 1 1 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 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Tue Feb 24 17:55:46 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 17:55:46 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 -0.440424 -0.249919 -0.538373 2 6 0 -1.588779 -0.858446 -0.316235 3 6 0 1.588762 0.858381 0.316368 4 6 0 0.440456 0.249765 0.538507 5 6 0 -2.721391 -1.499199 -0.003622 6 6 0 2.721343 1.499214 0.003812 7 6 0 -4.000585 -0.902306 0.155534 8 6 0 4.000549 0.902384 -0.155484 9 1 0 -0.099463 -0.087951 -1.557595 10 1 0 0.099540 0.087711 1.557731 11 6 0 4.246834 -0.470102 -0.040573 12 6 0 4.483947 -1.664526 0.059015 13 1 0 4.675978 -2.709281 0.143998 14 6 0 -4.246823 0.470170 0.040409 15 6 0 -4.483894 1.664587 -0.059374 16 1 0 -4.675882 2.709337 -0.144512 17 1 0 -2.676629 -2.581922 0.118311 18 1 0 -4.838771 -1.555934 0.380354 19 1 0 4.838708 1.556072 -0.380231 20 1 0 2.676546 2.581955 -0.117957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318472 0.000000 3 C 2.465057 3.666667 0.000000 4 C 1.478277 2.465058 1.318471 0.000000 5 C 2.655084 1.338320 4.923210 3.653773 0.000000 6 C 3.653793 4.923225 1.338319 2.655083 6.214007 7 C 3.685358 2.457905 5.862311 4.603996 1.420545 8 C 4.603982 5.862333 2.457905 3.685349 7.139688 9 H 1.086877 2.086312 2.693953 2.190710 3.358714 10 H 2.190709 2.693953 2.086312 1.086878 3.593572 11 C 4.718758 5.855013 2.992928 3.916894 7.043903 12 C 5.158238 6.137473 3.848816 4.499360 7.207507 13 H 5.717662 6.548632 4.721104 5.181818 7.497143 14 C 3.916911 2.992927 5.854990 4.718820 2.491445 15 C 4.499380 3.848813 6.137451 5.158334 3.622025 16 H 5.181836 4.721098 6.548604 5.717773 4.642377 17 H 3.296981 2.083895 5.483473 4.232167 1.090486 18 H 4.679230 3.396200 6.866308 5.581738 2.152662 19 H 5.581742 6.866337 3.396200 4.679224 8.162819 20 H 4.232229 5.483491 2.083895 3.296992 6.768058 6 7 8 9 10 6 C 0.000000 7 C 7.139652 0.000000 8 C 1.420545 8.208032 0.000000 9 H 3.593610 4.337826 4.444860 0.000000 10 H 3.358699 4.444920 4.337818 3.126614 0.000000 11 C 2.491445 8.261064 1.399135 4.619274 4.479484 12 C 3.622026 8.519248 2.620822 5.109468 4.953737 13 H 4.642379 8.862733 3.686464 5.707156 5.546674 14 C 7.043835 1.399134 8.261013 4.479477 4.619460 15 C 7.207412 2.620823 8.519153 4.953715 5.109739 16 H 7.497022 3.686464 8.862599 5.546642 5.707470 17 H 6.768078 2.139008 7.536581 3.958578 4.111689 18 H 8.162784 1.086430 9.190431 5.326505 5.336169 19 H 2.152663 9.190417 1.086430 5.336153 5.326490 20 H 1.090487 7.536508 2.139007 4.111834 3.958553 11 12 13 14 15 11 C 0.000000 12 C 1.221797 0.000000 13 H 2.287390 1.065651 0.000000 14 C 8.545928 8.987971 9.472910 0.000000 15 C 8.987929 9.566566 10.152602 1.221798 0.000000 16 H 9.472829 10.152565 10.812120 2.287391 1.065650 17 H 7.240122 7.219348 7.353755 3.433197 4.618508 18 H 9.159936 9.328886 9.587310 2.138004 3.269718 19 H 2.138005 3.269716 4.300527 9.159858 9.328753 20 H 3.433197 4.618508 5.662467 7.240011 7.219203 16 17 18 19 20 16 H 0.000000 17 H 5.662465 0.000000 18 H 4.300529 2.407525 0.000000 19 H 9.587127 8.593709 10.193953 0.000000 20 H 7.353579 7.441635 8.593627 2.407523 0.000000 Stoichiometry C12H8 Framework group C1[X(C12H8)] Deg. of freedom 54 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 -0.440424 -0.249919 -0.538373 2 6 0 -1.588779 -0.858446 -0.316235 3 6 0 1.588762 0.858381 0.316368 4 6 0 0.440456 0.249765 0.538507 5 6 0 -2.721391 -1.499199 -0.003622 6 6 0 2.721343 1.499214 0.003812 7 6 0 -4.000585 -0.902306 0.155534 8 6 0 4.000549 0.902384 -0.155484 9 1 0 -0.099463 -0.087951 -1.557595 10 1 0 0.099540 0.087711 1.557731 11 6 0 4.246834 -0.470102 -0.040573 12 6 0 4.483947 -1.664526 0.059015 13 1 0 4.675978 -2.709281 0.143998 14 6 0 -4.246823 0.470170 0.040409 15 6 0 -4.483894 1.664587 -0.059374 16 1 0 -4.675882 2.709337 -0.144512 17 1 0 -2.676629 -2.581922 0.118311 18 1 0 -4.838771 -1.555934 0.380354 19 1 0 4.838708 1.556072 -0.380231 20 1 0 2.676546 2.581955 -0.117957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3737730 0.3038062 0.2737954 Leave Link 202 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.0 (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 196 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. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 490.8461836973 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= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F R6Disp: Dispersion energy = -0.0069260953 Hartrees. Nuclear repulsion after empirical dispersion term = 490.8392576020 Hartrees. Leave Link 301 at Tue Feb 24 17:55:46 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= 196 RedAO= T NBF= 196 NBsUse= 196 1.00D-06 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 1264 NPtTot= 161020 NUsed= 170141 NTot= 170173 NSgBfM= 195 195 195 195 195 NAtAll= 20 20. Leave Link 302 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 1.4 (Enter /opt/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 24 17:55:46 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= -461.889863247343 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Feb 24 17:55:47 2015, MaxMem= 655360000 cpu: 2.2 (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. 169948 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=190499459. IEnd= 306386 IEndB= 306386 NGot= 655360000 MDV= 468738368 LenX= 468738368 LenY= 468699511 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= -460.343254664786 DIIS: error= 4.46D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -460.343254664786 IErMin= 1 ErrMin= 4.46D-02 ErrMax= 4.46D-02 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 3.23D-01 IDIUse=3 WtCom= 5.54D-01 WtEn= 4.46D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 GapD= 0.060 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=7.38D-03 MaxDP=1.61D-01 OVMax= 1.36D-01 Cycle 2 Pass 0 IDiag 1: E= -460.452918412339 Delta-E= -0.109663747553 Rises=F Damp=T DIIS: error= 2.87D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -460.452918412339 IErMin= 2 ErrMin= 2.87D-02 ErrMax= 2.87D-02 EMaxC= 1.00D-01 BMatC= 1.38D-01 BMatP= 3.23D-01 IDIUse=3 WtCom= 7.13D-01 WtEn= 2.87D-01 Coeff-Com: -0.171D+01 0.271D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.122D+01 0.222D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.73D-03 MaxDP=1.31D-01 DE=-1.10D-01 OVMax= 4.30D-02 Cycle 3 Pass 0 IDiag 1: E= -460.685391951935 Delta-E= -0.232473539597 Rises=F Damp=F DIIS: error= 2.45D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -460.685391951935 IErMin= 3 ErrMin= 2.45D-03 ErrMax= 2.45D-03 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 1.38D-01 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.45D-02 Coeff-Com: 0.112D+00-0.101D+00 0.989D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.109D+00-0.982D-01 0.989D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.28D-04 MaxDP=9.98D-03 DE=-2.32D-01 OVMax= 2.10D-02 Cycle 4 Pass 0 IDiag 1: E= -460.686196106892 Delta-E= -0.000804154957 Rises=F Damp=F DIIS: error= 2.37D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -460.686196106892 IErMin= 4 ErrMin= 2.37D-03 ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 2.03D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 Coeff-Com: 0.200D+00-0.273D+00 0.535D+00 0.538D+00 Coeff-En: 0.000D+00 0.000D+00 0.341D+00 0.659D+00 Coeff: 0.195D+00-0.266D+00 0.530D+00 0.541D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=5.39D-03 DE=-8.04D-04 OVMax= 1.08D-02 Cycle 5 Pass 0 IDiag 1: E= -460.687475658196 Delta-E= -0.001279551304 Rises=F Damp=F DIIS: error= 2.66D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -460.687475658196 IErMin= 5 ErrMin= 2.66D-04 ErrMax= 2.66D-04 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 1.30D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: 0.638D-01-0.886D-01 0.139D+00 0.191D+00 0.695D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.636D-01-0.884D-01 0.139D+00 0.190D+00 0.696D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=7.40D-04 DE=-1.28D-03 OVMax= 1.52D-03 Cycle 6 Pass 0 IDiag 1: E= -460.687496773491 Delta-E= -0.000021115294 Rises=F Damp=F DIIS: error= 8.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -460.687496773491 IErMin= 6 ErrMin= 8.52D-05 ErrMax= 8.52D-05 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 2.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.757D-02-0.108D-01 0.701D-02 0.230D-01 0.227D+00 0.746D+00 Coeff: 0.757D-02-0.108D-01 0.701D-02 0.230D-01 0.227D+00 0.746D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=4.99D-04 DE=-2.11D-05 OVMax= 1.63D-03 Cycle 7 Pass 0 IDiag 1: E= -460.687497209797 Delta-E= -0.000000436306 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -460.687497209797 IErMin= 6 ErrMin= 8.52D-05 ErrMax= 1.36D-04 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-03-0.671D-03-0.597D-02 0.471D-03 0.973D-01 0.498D+00 Coeff-Com: 0.410D+00 Coeff: 0.352D-03-0.671D-03-0.597D-02 0.471D-03 0.973D-01 0.498D+00 Coeff: 0.410D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=5.37D-04 DE=-4.36D-07 OVMax= 3.01D-03 Cycle 8 Pass 0 IDiag 1: E= -460.687495761175 Delta-E= 0.000001448622 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -460.687497209797 IErMin= 6 ErrMin= 8.52D-05 ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-02 0.477D-02-0.109D-01-0.117D-01-0.144D-02 0.214D+00 Coeff-Com: 0.499D+00 0.310D+00 Coeff: -0.349D-02 0.477D-02-0.109D-01-0.117D-01-0.144D-02 0.214D+00 Coeff: 0.499D+00 0.310D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=3.62D-04 DE= 1.45D-06 OVMax= 1.98D-03 Cycle 9 Pass 0 IDiag 1: E= -460.687498873893 Delta-E= -0.000003112718 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -460.687498873893 IErMin= 9 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-02 0.360D-02-0.654D-02-0.882D-02-0.217D-01 0.523D-01 Coeff-Com: 0.268D+00 0.215D+00 0.501D+00 Coeff: -0.261D-02 0.360D-02-0.654D-02-0.882D-02-0.217D-01 0.523D-01 Coeff: 0.268D+00 0.215D+00 0.501D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=4.15D-05 DE=-3.11D-06 OVMax= 1.90D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -460.687514337377 Delta-E= -0.000015463484 Rises=F Damp=F DIIS: error= 3.87D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -460.687514337377 IErMin= 1 ErrMin= 3.87D-06 ErrMax= 3.87D-06 EMaxC= 1.00D-01 BMatC= 4.60D-09 BMatP= 4.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=4.15D-05 DE=-1.55D-05 OVMax= 7.19D-05 Cycle 11 Pass 1 IDiag 1: E= -460.687514347257 Delta-E= -0.000000009879 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -460.687514347257 IErMin= 2 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 4.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D+00 0.591D+00 Coeff: 0.409D+00 0.591D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.38D-07 MaxDP=1.54D-05 DE=-9.88D-09 OVMax= 8.96D-05 Cycle 12 Pass 1 IDiag 1: E= -460.687514347634 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 7.07D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -460.687514347634 IErMin= 2 ErrMin= 3.63D-06 ErrMax= 7.07D-06 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 2.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.845D-01 0.487D+00 0.428D+00 Coeff: 0.845D-01 0.487D+00 0.428D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.49D-07 MaxDP=2.54D-05 DE=-3.77D-10 OVMax= 1.48D-04 Cycle 13 Pass 1 IDiag 1: E= -460.687514345995 Delta-E= 0.000000001638 Rises=F Damp=F DIIS: error= 9.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -460.687514347634 IErMin= 2 ErrMin= 3.63D-06 ErrMax= 9.71D-06 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 2.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D+00 0.289D+00 0.518D+00 0.302D+00 Coeff: -0.109D+00 0.289D+00 0.518D+00 0.302D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=1.56D-05 DE= 1.64D-09 OVMax= 8.95D-05 Cycle 14 Pass 1 IDiag 1: E= -460.687514354039 Delta-E= -0.000000008043 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -460.687514354039 IErMin= 5 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 7.24D-11 BMatP= 2.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-01-0.697D-01-0.290D-01 0.333D-01 0.110D+01 Coeff: -0.367D-01-0.697D-01-0.290D-01 0.333D-01 0.110D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=5.45D-06 DE=-8.04D-09 OVMax= 3.28D-05 Cycle 15 Pass 1 IDiag 1: E= -460.687514354838 Delta-E= -0.000000000799 Rises=F Damp=F DIIS: error= 9.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -460.687514354838 IErMin= 6 ErrMin= 9.44D-07 ErrMax= 9.44D-07 EMaxC= 1.00D-01 BMatC= 4.47D-11 BMatP= 7.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-01-0.189D+00-0.280D+00-0.130D+00 0.734D+00 0.828D+00 Coeff: 0.362D-01-0.189D+00-0.280D+00-0.130D+00 0.734D+00 0.828D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=4.77D-06 DE=-7.99D-10 OVMax= 2.82D-05 Cycle 16 Pass 1 IDiag 1: E= -460.687514355214 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -460.687514355214 IErMin= 7 ErrMin= 3.97D-07 ErrMax= 3.97D-07 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 4.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01-0.328D-01-0.577D-01-0.354D-01-0.629D-01 0.153D+00 Coeff-Com: 0.102D+01 Coeff: 0.143D-01-0.328D-01-0.577D-01-0.354D-01-0.629D-01 0.153D+00 Coeff: 0.102D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.64D-08 MaxDP=2.33D-06 DE=-3.77D-10 OVMax= 1.36D-05 Cycle 17 Pass 1 IDiag 1: E= -460.687514355287 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -460.687514355287 IErMin= 8 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 5.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-02 0.424D-01 0.620D-01 0.284D-01-0.183D+00-0.226D+00 Coeff-Com: 0.214D+00 0.107D+01 Coeff: -0.584D-02 0.424D-01 0.620D-01 0.284D-01-0.183D+00-0.226D+00 Coeff: 0.214D+00 0.107D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=1.06D-06 DE=-7.30D-11 OVMax= 5.92D-06 Cycle 18 Pass 1 IDiag 1: E= -460.687514355308 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -460.687514355308 IErMin= 9 ErrMin= 4.20D-08 ErrMax= 4.20D-08 EMaxC= 1.00D-01 BMatC= 2.34D-13 BMatP= 1.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-02 0.200D-01 0.310D-01 0.160D-01-0.417D-01-0.114D+00 Coeff-Com: -0.137D+00 0.363D+00 0.868D+00 Coeff: -0.512D-02 0.200D-01 0.310D-01 0.160D-01-0.417D-01-0.114D+00 Coeff: -0.137D+00 0.363D+00 0.868D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=3.55D-07 DE=-2.05D-11 OVMax= 1.96D-06 Cycle 19 Pass 1 IDiag 1: E= -460.687514355304 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 9.90D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -460.687514355308 IErMin=10 ErrMin= 9.90D-09 ErrMax= 9.90D-09 EMaxC= 1.00D-01 BMatC= 1.43D-14 BMatP= 2.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.774D-04-0.201D-02-0.276D-02-0.108D-02 0.127D-01 0.112D-01 Coeff-Com: -0.360D-01-0.708D-01 0.104D+00 0.985D+00 Coeff: 0.774D-04-0.201D-02-0.276D-02-0.108D-02 0.127D-01 0.112D-01 Coeff: -0.360D-01-0.708D-01 0.104D+00 0.985D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.08D-09 MaxDP=5.59D-08 DE= 3.87D-12 OVMax= 3.10D-07 SCF Done: E(RB2PLYPD) = -460.687514355 A.U. after 19 cycles Convg = 0.3078D-08 -V/T = 2.0072 KE= 4.574147665195D+02 PE=-2.050000949947D+03 EE= 6.410594114704D+02 Leave Link 502 at Tue Feb 24 17:55:58 2015, MaxMem= 655360000 cpu: 86.5 (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 1.15D-04 Largest core mixing into a valence orbital is 2.66D-05 Range of M.O.s used for correlation: 13 196 NBasis= 196 NAE= 40 NBE= 40 NFC= 12 NFV= 0 NROrb= 184 NOA= 28 NOB= 28 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.14891638D+02 **** Warning!!: The smallest alpha delta epsilon is 0.59075300D-01 Leave Link 801 at Tue Feb 24 17:55:58 2015, MaxMem= 655360000 cpu: 0.3 (Enter /opt/g09/l906.exe) DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 Frozen-core derivative calculation, NFC= 12 NFV= 0. FulOut=F Deriv=T AODrv=T NAtomX= 20 MMem= 0 MDisk= 28 MDiskD= 28 W3Min= 1536640 MinDsk= 4226074 NBas6D= 196 NBas2D= 19630 NTT= 19306 LW2= 3000000 MDV= 654934735 MDiskM= 46268 NBas2p= 16420 Disk-based method using ON**2 memory for 28 occupieds at a time. Permanent disk used for amplitudes= 48367800 words. Estimated scratch disk usage= 349011952 words. IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Actual scratch disk usage= 312955888 words. JobTyp=1 Pass 1: I= 13 to 40 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 = 0.1689978296D+00 E2= -0.7305901901D-01 alpha-beta T2 = 0.1617322021D+01 E2= -0.4120663455D+00 beta-beta T2 = 0.1689978296D+00 E2= -0.7305901901D-01 The integrals were generated 1 times. E2(B2PLYPD) = -0.5581843835D+00 E(B2PLYPD) = -0.46124569873878D+03 Leave Link 906 at Tue Feb 24 17:58:13 2015, MaxMem= 655360000 cpu: 949.7 (Enter /opt/g09/l1101.exe) Using compressed Sx but separate Hx and Fx, NAtomX= 20. Will process 21 centers per pass. R6Disp: Adding dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Tue Feb 24 17:58:14 2015, MaxMem= 655360000 cpu: 2.4 (Enter /opt/g09/l1102.exe) Leave Link 1102 at Tue Feb 24 17:58:14 2015, MaxMem= 655360000 cpu: 0.1 (Enter /opt/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 20. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 655359736. G2DrvN: will do 21 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 17:58:54 2015, MaxMem= 655360000 cpu: 211.0 (Enter /opt/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 655359796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=187196419. 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.90D-15 1.59D-09 XBig12= 1.03D+04 1.01D+02. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.90D-15 1.59D-09 XBig12= 1.66D+03 1.89D+01. 60 vectors produced by pass 2 Test12= 9.90D-15 1.59D-09 XBig12= 5.61D+01 1.13D+00. 60 vectors produced by pass 3 Test12= 9.90D-15 1.59D-09 XBig12= 3.85D-01 7.73D-02. 60 vectors produced by pass 4 Test12= 9.90D-15 1.59D-09 XBig12= 1.51D-03 4.12D-03. 60 vectors produced by pass 5 Test12= 9.90D-15 1.59D-09 XBig12= 4.18D-06 3.07D-04. 43 vectors produced by pass 6 Test12= 9.90D-15 1.59D-09 XBig12= 1.21D-08 1.90D-05. 4 vectors produced by pass 7 Test12= 9.90D-15 1.59D-09 XBig12= 3.27D-11 6.84D-07. 2 vectors produced by pass 8 Test12= 9.90D-15 1.59D-09 XBig12= 6.97D-14 2.78D-08. Inverted reduced A of dimension 409 with in-core refinement. FullF1: Do perturbations 1 to 63. 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 18:00:04 2015, MaxMem= 655360000 cpu: 403.1 (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= 20 NAtomX= 20. 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= 12 NFV= 0. Reordered first order wavefunction length = 77875200 In DefCFB: NBatch= 1 ICI= 40 ICA=156 LFMax= 39 Large arrays: LIAPS= 958863360 LIARS= 128419200 words. In StABat: MaxSiz= 15 MinSiz= 2 NAtomB= 14 DoIAMN: NPSUse= 8. Leave Link 811 at Tue Feb 24 18:12:33 2015, MaxMem= 655360000 cpu: 4282.4 (Enter /opt/g09/l804.exe) Frozen-core window: NFC= 12 NFV= 0. Closed-shell transformation, MDV= 655360000 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 40 LenV= 654397678 LASXX= 128981190 LTotXX= 128981190 LenRXX= 260164750 LTotAB= 131183560 MaxLAS= 117623520 LenRXY= 0 NonZer= 389145940 LenScr= 586008576 LnRSAI= 117623520 LnScr1= 177205248 LExtra= 0 Total= 1141002094 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 8 JobTyp=0 Pass 1: I= 1 to 40. (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= 30. Begin second half transformation for I= 40. 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 = 0.1689978296D+00 E2= -0.7305901901D-01 alpha-beta T2 = 0.1617322021D+01 E2= -0.4120663455D+00 beta-beta T2 = 0.1689978296D+00 E2= -0.7305901901D-01 E2(B2PLYPD) = -0.5581843835D+00 E(B2PLYPD) = -0.46124569873878D+03 Leave Link 804 at Tue Feb 24 18:15:19 2015, MaxMem= 655360000 cpu: 954.7 (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=11111111111111111111 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= 655359796 using IRadAn= 0. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=187201137. 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=3.19D-03 Max=1.15D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.55D-04 Max=3.22D-02 LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=2.38D-02 LinEq1: Iter= 3 NonCon= 1 RMS=3.12D-04 Max=1.46D-02 LinEq1: Iter= 4 NonCon= 1 RMS=1.23D-04 Max=4.40D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.03D-04 Max=3.05D-03 LinEq1: Iter= 6 NonCon= 1 RMS=6.77D-05 Max=3.44D-03 LinEq1: Iter= 7 NonCon= 1 RMS=1.79D-04 Max=1.03D-02 LinEq1: Iter= 8 NonCon= 1 RMS=1.28D-04 Max=2.97D-03 LinEq1: Iter= 9 NonCon= 1 RMS=6.44D-05 Max=1.21D-03 LinEq1: Iter= 10 NonCon= 1 RMS=2.20D-05 Max=6.44D-04 LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-05 Max=4.13D-04 LinEq1: Iter= 12 NonCon= 1 RMS=4.31D-06 Max=8.26D-05 LinEq1: Iter= 13 NonCon= 1 RMS=9.30D-07 Max=2.18D-05 LinEq1: Iter= 14 NonCon= 1 RMS=1.71D-07 Max=2.69D-06 LinEq1: Iter= 15 NonCon= 1 RMS=4.18D-08 Max=6.69D-07 LinEq1: Iter= 16 NonCon= 1 RMS=2.08D-08 Max=4.65D-07 LinEq1: Iter= 17 NonCon= 1 RMS=9.06D-09 Max=2.52D-07 LinEq1: Iter= 18 NonCon= 1 RMS=6.01D-09 Max=9.98D-08 LinEq1: Iter= 19 NonCon= 1 RMS=1.75D-09 Max=3.11D-08 LinEq1: Iter= 20 NonCon= 1 RMS=5.60D-10 Max=1.24D-08 LinEq1: Iter= 21 NonCon= 1 RMS=4.00D-10 Max=1.41D-08 LinEq1: Iter= 22 NonCon= 1 RMS=1.77D-10 Max=4.07D-09 LinEq1: Iter= 23 NonCon= 0 RMS=4.27D-11 Max=9.63D-10 Linear equations converged to 1.000D-10 1.000D-09 after 23 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 18:16:03 2015, MaxMem= 655360000 cpu: 239.2 (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 18:16:03 2015, MaxMem= 655360000 cpu: 0.8 (Enter /opt/g09/l1110.exe) Forming Gx(P) for generalized density number 2 NAtomX= 20. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 655359736. G2DrvN: will do 21 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 18:16:40 2015, MaxMem= 655360000 cpu: 216.2 (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= 20 total of 63 degrees of freedom. Using ON3 I/O method in MakUI. Frozen-core window: NFC= 12 NFV= 0. Using Ix for Sx. Use MO integrals over full window. Using OV2 memory method for fx*t*t/D, MaxI= 40 DoOO2=F NP= 8. R2 and R3 integrals will be kept in memory, NReq= 376563530. 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= 3980 NAB= 1600 NAA= 780 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 18:28:48 2015, MaxMem= 655360000 cpu: 5147.1 (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.65878 -10.65878 -10.65532 -10.65532 -10.65129 Alpha occ. eigenvalues -- -10.65090 -10.64921 -10.64914 -10.63308 -10.63308 Alpha occ. eigenvalues -- -10.62909 -10.62909 -0.95350 -0.93946 -0.90976 Alpha occ. eigenvalues -- -0.87021 -0.85042 -0.81425 -0.76368 -0.73883 Alpha occ. eigenvalues -- -0.64268 -0.63287 -0.59511 -0.59145 -0.57372 Alpha occ. eigenvalues -- -0.55565 -0.53254 -0.52728 -0.49127 -0.48856 Alpha occ. eigenvalues -- -0.47483 -0.39654 -0.39141 -0.37558 -0.31986 Alpha occ. eigenvalues -- -0.31970 -0.31751 -0.30829 -0.26931 -0.15910 Alpha virt. eigenvalues -- -0.10003 0.03483 0.07446 0.09073 0.10530 Alpha virt. eigenvalues -- 0.11066 0.14134 0.18205 0.18214 0.19661 Alpha virt. eigenvalues -- 0.20465 0.20892 0.21541 0.21651 0.22757 Alpha virt. eigenvalues -- 0.22816 0.24930 0.33029 0.34147 0.37897 Alpha virt. eigenvalues -- 0.42533 0.43105 0.46278 0.47261 0.49636 Alpha virt. eigenvalues -- 0.49645 0.51293 0.51643 0.54102 0.56775 Alpha virt. eigenvalues -- 0.58745 0.60431 0.60671 0.61474 0.62836 Alpha virt. eigenvalues -- 0.63247 0.66278 0.67051 0.67947 0.68174 Alpha virt. eigenvalues -- 0.69735 0.71109 0.72830 0.73145 0.75524 Alpha virt. eigenvalues -- 0.76227 0.76877 0.77769 0.81615 0.82502 Alpha virt. eigenvalues -- 0.83627 0.83632 0.86919 0.90697 0.91524 Alpha virt. eigenvalues -- 0.92486 0.93009 0.93950 0.94479 0.96751 Alpha virt. eigenvalues -- 0.97186 0.98102 0.98349 0.98938 1.02891 Alpha virt. eigenvalues -- 1.03677 1.04936 1.06284 1.11184 1.11195 Alpha virt. eigenvalues -- 1.15780 1.16124 1.18928 1.19520 1.28412 Alpha virt. eigenvalues -- 1.28449 1.33255 1.34146 1.36381 1.42394 Alpha virt. eigenvalues -- 1.45435 1.48264 1.52992 1.53463 1.53932 Alpha virt. eigenvalues -- 1.57119 1.58382 1.64177 1.65537 1.66349 Alpha virt. eigenvalues -- 1.66405 1.66896 1.67490 1.70501 1.72164 Alpha virt. eigenvalues -- 1.72221 1.75969 1.76934 1.80842 1.83855 Alpha virt. eigenvalues -- 1.88458 1.90081 1.92059 1.99623 2.03413 Alpha virt. eigenvalues -- 2.03692 2.03997 2.04775 2.06805 2.08048 Alpha virt. eigenvalues -- 2.08415 2.10400 2.12110 2.13539 2.18870 Alpha virt. eigenvalues -- 2.20587 2.23844 2.25571 2.29874 2.30387 Alpha virt. eigenvalues -- 2.35289 2.40589 2.41585 2.46209 2.51007 Alpha virt. eigenvalues -- 2.55098 2.66961 2.67464 2.71400 2.72815 Alpha virt. eigenvalues -- 2.83371 2.85679 2.86935 2.87279 2.89292 Alpha virt. eigenvalues -- 2.90458 3.04474 3.13033 3.24371 3.24505 Alpha virt. eigenvalues -- 3.38572 3.41026 3.58797 3.58955 4.21937 Alpha virt. eigenvalues -- 4.22579 4.26782 4.33882 4.35947 4.41488 Alpha virt. eigenvalues -- 4.46553 4.53610 4.69842 4.77271 4.96528 Alpha virt. eigenvalues -- 4.98303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232499 0.653552 -0.022920 0.279210 -0.169512 0.001434 2 C 0.653552 4.754577 -0.001453 -0.022924 0.502911 -0.000174 3 C -0.022920 -0.001453 4.754575 0.653549 -0.000173 0.502903 4 C 0.279210 -0.022924 0.653549 5.232517 0.001433 -0.169522 5 C -0.169512 0.502911 -0.000173 0.001433 5.201472 -0.000001 6 C 0.001434 -0.000174 0.502903 -0.169522 -0.000001 5.201495 7 C 0.003827 -0.025608 0.000006 0.000163 0.422343 0.000000 8 C 0.000163 0.000006 -0.025608 0.003827 0.000000 0.422344 9 H 0.365498 -0.022182 -0.014491 -0.045781 0.003382 0.000365 10 H -0.045781 -0.014492 -0.022183 0.365499 0.000365 0.003382 11 C 0.000037 -0.000003 -0.012230 -0.001141 0.000000 -0.021640 12 C -0.000004 -0.000001 -0.002269 -0.000613 0.000000 0.005940 13 H 0.000000 0.000000 0.000031 0.000006 0.000000 -0.000037 14 C -0.001141 -0.012228 -0.000003 0.000037 -0.021640 0.000000 15 C -0.000613 -0.002268 -0.000001 -0.000004 0.005940 0.000000 16 H 0.000006 0.000031 0.000000 0.000000 -0.000037 0.000000 17 H 0.001552 -0.020326 0.000005 0.000074 0.359402 0.000000 18 H -0.000094 0.001434 0.000000 -0.000001 -0.041744 0.000000 19 H -0.000001 0.000000 0.001434 -0.000094 0.000000 -0.041744 20 H 0.000074 0.000005 -0.020323 0.001552 0.000000 0.359399 7 8 9 10 11 12 1 C 0.003827 0.000163 0.365498 -0.045781 0.000037 -0.000004 2 C -0.025608 0.000006 -0.022182 -0.014492 -0.000003 -0.000001 3 C 0.000006 -0.025608 -0.014491 -0.022183 -0.012230 -0.002269 4 C 0.000163 0.003827 -0.045781 0.365499 -0.001141 -0.000613 5 C 0.422343 0.000000 0.003382 0.000365 0.000000 0.000000 6 C 0.000000 0.422344 0.000365 0.003382 -0.021640 0.005940 7 C 5.333467 0.000000 -0.000025 0.000263 0.000000 0.000000 8 C 0.000000 5.333466 0.000263 -0.000025 0.436578 -0.229205 9 H -0.000025 0.000263 0.512590 0.002324 -0.000008 -0.000026 10 H 0.000263 -0.000025 0.002324 0.512591 0.000049 0.000012 11 C 0.000000 0.436578 -0.000008 0.000049 4.534087 0.770326 12 C 0.000000 -0.229205 -0.000026 0.000012 0.770326 5.610201 13 H 0.000000 0.002547 0.000000 0.000000 0.021018 0.339406 14 C 0.436577 0.000000 0.000049 -0.000008 0.000000 0.000000 15 C -0.229204 0.000000 0.000012 -0.000026 0.000000 0.000000 16 H 0.002547 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.040440 0.000000 -0.000036 -0.000002 0.000000 0.000000 18 H 0.364035 0.000000 0.000001 0.000000 0.000000 0.000000 19 H 0.000000 0.364035 0.000000 0.000001 -0.020787 0.002184 20 H 0.000000 -0.040440 -0.000002 -0.000036 0.001430 -0.000122 13 14 15 16 17 18 1 C 0.000000 -0.001141 -0.000613 0.000006 0.001552 -0.000094 2 C 0.000000 -0.012228 -0.002268 0.000031 -0.020326 0.001434 3 C 0.000031 -0.000003 -0.000001 0.000000 0.000005 0.000000 4 C 0.000006 0.000037 -0.000004 0.000000 0.000074 -0.000001 5 C 0.000000 -0.021640 0.005940 -0.000037 0.359402 -0.041744 6 C -0.000037 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.436577 -0.229204 0.002547 -0.040440 0.364035 8 C 0.002547 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000049 0.000012 0.000000 -0.000036 0.000001 10 H 0.000000 -0.000008 -0.000026 0.000000 -0.000002 0.000000 11 C 0.021018 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.339406 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.393225 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.534087 0.770327 0.021018 0.001430 -0.020786 15 C 0.000000 0.770327 5.610196 0.339406 -0.000122 0.002184 16 H 0.000000 0.021018 0.339406 0.393225 0.000000 0.000014 17 H 0.000000 0.001430 -0.000122 0.000000 0.510460 -0.001950 18 H 0.000000 -0.020786 0.002184 0.000014 -0.001950 0.504436 19 H 0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C -0.000001 0.000074 2 C 0.000000 0.000005 3 C 0.001434 -0.020323 4 C -0.000094 0.001552 5 C 0.000000 0.000000 6 C -0.041744 0.359399 7 C 0.000000 0.000000 8 C 0.364035 -0.040440 9 H 0.000000 -0.000002 10 H 0.000001 -0.000036 11 C -0.020787 0.001430 12 C 0.002184 -0.000122 13 H 0.000014 0.000000 14 C 0.000000 0.000000 15 C 0.000000 0.000000 16 H 0.000000 0.000000 17 H 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.504436 -0.001950 20 H -0.001950 0.510459 Mulliken atomic charges: 1 1 C -0.297786 2 C 0.209143 3 C 0.209152 4 C -0.297787 5 C -0.264141 6 C -0.264146 7 C -0.267951 8 C -0.267951 9 H 0.198066 10 H 0.198065 11 C 0.292283 12 C -0.495830 13 H 0.243790 14 C 0.292283 15 C -0.495828 16 H 0.243790 17 H 0.189953 18 H 0.192470 19 H 0.192470 20 H 0.189953 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099721 2 C 0.209143 3 C 0.209152 4 C -0.099722 5 C -0.074187 6 C -0.074192 7 C -0.075480 8 C -0.075480 11 C 0.292283 12 C -0.252040 14 C 0.292283 15 C -0.252038 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.136627 2 C 0.333965 3 C 0.333951 4 C -0.136596 5 C -0.221799 6 C -0.221810 7 C 0.315492 8 C 0.315488 9 H -0.059278 10 H -0.059278 11 C -0.132974 12 C -0.253952 13 H 0.218412 14 C -0.132974 15 C -0.253954 16 H 0.218412 17 H -0.067920 18 H 0.004679 19 H 0.004683 20 H -0.067919 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.195904 2 C 0.333965 3 C 0.333951 4 C -0.195875 5 C -0.289719 6 C -0.289729 7 C 0.320171 8 C 0.320171 9 H 0.000000 10 H 0.000000 11 C -0.132974 12 C -0.035540 13 H 0.000000 14 C -0.132974 15 C -0.035542 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3720.4028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1599 YY= -55.6127 ZZ= -70.9421 XY= 1.4650 XZ= -1.9871 YZ= -2.2116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5883 YY= 8.9588 ZZ= -6.3705 XY= 1.4650 XZ= -1.9871 YZ= -2.2116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.0019 ZZZ= 0.0009 XYY= 0.0014 XXY= -0.0015 XXZ= -0.0002 XZZ= -0.0010 YZZ= -0.0004 YYZ= -0.0017 XYZ= 0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4531.9462 YYYY= -490.3398 ZZZZ= -116.7399 XXXY= -7.5850 XXXZ= -38.1920 YYYX= -96.6551 YYYZ= -15.2255 ZZZX= -1.3242 ZZZY= -1.3580 XXYY= -587.6650 XXZZ= -847.2833 YYZZ= -135.6176 XXYZ= -39.5762 YYXZ= 0.2835 ZZXY= 2.4419 N-N= 4.908392576020D+02 E-N=-2.050000949739D+03 KE= 4.574147665195D+02 Exact polarizability: -38.456 -3.139 139.003 -38.596 -5.812 51.818 Approx polarizability:2575.416 223.511 231.689 40.593 -2.338 68.922 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 1.1 (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 18:28:48 2015, MaxMem= 655360000 cpu: 1.2 (Enter /opt/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 0.1 (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 18:29:18 2015, MaxMem= 655360000 cpu: 234.9 (Enter /opt/g09/l716.exe) Dipole = 2.30107436D-06-7.42825942D-06 3.16989227D-05 Polarizability=-3.84564541D+01-3.13923027D+00 1.39002767D+02 -3.85955130D+01-5.81238036D+00 5.18184181D+01 Full mass-weighted force constant matrix: Low frequencies --- -1.1913 -0.0005 0.0003 0.0004 1.2795 3.3463 Low frequencies --- 31.1746 36.7391 53.0258 Diagonal vibrational polarizability: 53.4515352 3.0788113 21.1068622 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 -- 31.1746 36.7391 53.0256 Red. masses -- 5.1955 5.5454 6.3444 Frc consts -- 0.0030 0.0044 0.0105 IR Inten -- 0.0072 0.1181 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.18 -0.09 0.05 0.08 0.15 -0.04 0.04 0.02 2 6 0.05 0.12 -0.08 0.06 0.07 0.14 -0.08 0.12 0.04 3 6 0.05 0.12 -0.08 0.06 0.07 0.14 0.08 -0.12 -0.04 4 6 0.02 0.18 -0.09 0.05 0.08 0.15 0.04 -0.04 -0.02 5 6 0.11 0.02 -0.08 0.07 0.03 0.11 -0.08 0.10 0.00 6 6 0.11 0.02 -0.08 0.07 0.03 0.11 0.08 -0.10 0.00 7 6 0.06 -0.09 -0.01 0.03 -0.03 0.01 -0.11 0.03 -0.01 8 6 0.06 -0.09 -0.01 0.03 -0.03 0.01 0.11 -0.03 0.01 9 1 0.00 0.22 -0.09 0.06 0.07 0.15 -0.07 0.02 0.00 10 1 0.00 0.22 -0.09 0.06 0.07 0.15 0.07 -0.02 0.00 11 6 -0.06 -0.11 0.08 -0.06 -0.06 -0.13 0.23 -0.01 0.01 12 6 -0.18 -0.12 0.17 -0.15 -0.09 -0.27 0.37 0.02 0.01 13 1 -0.28 -0.13 0.24 -0.22 -0.11 -0.39 0.48 0.04 0.01 14 6 -0.06 -0.11 0.08 -0.06 -0.06 -0.13 -0.23 0.01 -0.01 15 6 -0.18 -0.12 0.17 -0.15 -0.09 -0.27 -0.37 -0.02 -0.01 16 1 -0.28 -0.13 0.24 -0.22 -0.11 -0.39 -0.48 -0.04 -0.01 17 1 0.20 0.02 -0.13 0.12 0.04 0.16 -0.04 0.10 -0.02 18 1 0.12 -0.17 -0.02 0.06 -0.07 0.03 -0.07 -0.03 -0.02 19 1 0.12 -0.17 -0.02 0.06 -0.07 0.03 0.07 0.03 0.02 20 1 0.20 0.02 -0.13 0.12 0.04 0.16 0.04 -0.10 0.02 4 5 6 A A A Frequencies -- 74.5516 115.0980 122.1992 Red. masses -- 3.9918 4.3464 4.9914 Frc consts -- 0.0131 0.0339 0.0439 IR Inten -- 2.1432 0.0000 1.2041 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.18 -0.04 -0.09 0.09 -0.17 0.23 0.02 2 6 0.03 0.01 0.13 -0.04 -0.07 0.23 -0.08 0.06 0.02 3 6 0.03 0.01 0.13 0.04 0.07 -0.23 -0.08 0.06 0.02 4 6 0.03 0.02 0.18 0.04 0.09 -0.09 -0.17 0.23 0.02 5 6 -0.02 -0.01 -0.10 -0.09 -0.06 0.03 -0.02 -0.05 0.00 6 6 -0.02 -0.01 -0.10 0.09 0.06 -0.03 -0.02 -0.05 0.00 7 6 -0.04 -0.03 -0.23 -0.12 -0.04 -0.17 -0.03 -0.10 0.02 8 6 -0.04 -0.03 -0.23 0.12 0.04 0.17 -0.03 -0.10 0.02 9 1 0.05 0.03 0.19 -0.15 -0.26 0.03 -0.21 0.31 0.02 10 1 0.05 0.03 0.19 0.15 0.26 -0.03 -0.21 0.31 0.02 11 6 -0.01 -0.01 -0.06 0.04 0.02 0.05 0.03 -0.09 0.00 12 6 0.02 0.01 0.11 -0.06 -0.02 -0.09 0.25 -0.05 -0.06 13 1 0.05 0.03 0.24 -0.14 -0.04 -0.20 0.39 -0.03 -0.10 14 6 -0.01 -0.01 -0.06 -0.04 -0.02 -0.05 0.03 -0.09 0.00 15 6 0.02 0.01 0.11 0.06 0.02 0.09 0.25 -0.05 -0.06 16 1 0.05 0.03 0.24 0.14 0.04 0.20 0.39 -0.03 -0.10 17 1 -0.04 -0.02 -0.20 -0.12 -0.06 0.04 0.06 -0.06 -0.04 18 1 -0.08 -0.05 -0.46 -0.18 -0.03 -0.38 -0.03 -0.10 0.03 19 1 -0.08 -0.05 -0.46 0.18 0.03 0.38 -0.03 -0.10 0.03 20 1 -0.04 -0.02 -0.20 0.12 0.06 -0.04 0.06 -0.06 -0.04 7 8 9 A A A Frequencies -- 170.1208 246.0169 258.9979 Red. masses -- 3.4914 3.4463 4.4511 Frc consts -- 0.0595 0.1229 0.1759 IR Inten -- 0.0000 0.0000 3.4372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.03 -0.08 0.07 0.04 -0.11 0.11 0.06 2 6 -0.09 0.11 0.06 0.04 -0.15 0.10 0.04 -0.17 0.02 3 6 0.09 -0.11 -0.06 -0.04 0.15 -0.10 0.04 -0.17 0.02 4 6 0.11 -0.14 -0.03 0.08 -0.07 -0.04 -0.11 0.12 0.06 5 6 -0.06 0.00 -0.05 -0.01 -0.11 -0.08 -0.01 -0.13 -0.09 6 6 0.06 0.00 0.05 0.01 0.11 0.08 -0.01 -0.13 -0.09 7 6 -0.08 -0.06 0.07 0.07 0.06 0.02 0.09 0.06 0.03 8 6 0.08 0.06 -0.07 -0.07 -0.06 -0.02 0.09 0.06 0.03 9 1 -0.29 0.36 0.00 -0.31 0.31 0.01 -0.19 0.30 0.07 10 1 0.29 -0.36 0.00 0.31 -0.31 -0.01 -0.19 0.30 0.07 11 6 0.05 0.06 -0.04 -0.13 -0.07 -0.03 0.17 0.08 0.02 12 6 -0.13 0.04 0.09 0.11 -0.02 0.04 -0.13 0.02 -0.03 13 1 -0.24 0.03 0.18 0.24 0.00 0.06 -0.28 -0.01 -0.05 14 6 -0.05 -0.06 0.04 0.13 0.07 0.03 0.17 0.08 0.02 15 6 0.13 -0.04 -0.09 -0.11 0.02 -0.04 -0.13 0.02 -0.03 16 1 0.24 -0.03 -0.18 -0.24 0.00 -0.06 -0.28 -0.01 -0.05 17 1 -0.01 -0.02 -0.25 -0.17 -0.14 -0.27 -0.16 -0.15 -0.22 18 1 -0.05 -0.09 0.08 0.00 0.14 0.01 0.02 0.17 0.07 19 1 0.05 0.09 -0.08 0.00 -0.14 -0.01 0.02 0.17 0.07 20 1 0.01 0.02 0.25 0.17 0.14 0.27 -0.16 -0.15 -0.22 10 11 12 A A A Frequencies -- 294.6947 337.1474 387.6456 Red. masses -- 4.3574 5.3265 3.2492 Frc consts -- 0.2230 0.3567 0.2877 IR Inten -- 1.5920 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.11 0.05 -0.18 0.01 0.03 0.00 0.00 2 6 0.00 -0.06 0.02 -0.01 -0.15 -0.08 0.01 0.09 0.05 3 6 0.00 -0.06 0.02 0.01 0.15 0.08 -0.01 -0.09 -0.05 4 6 -0.09 0.06 -0.11 -0.05 0.18 -0.01 -0.03 0.00 0.00 5 6 0.05 -0.03 0.23 -0.13 -0.04 -0.18 0.05 0.03 0.04 6 6 0.05 -0.03 0.23 0.13 0.04 0.18 -0.05 -0.03 -0.04 7 6 0.02 0.01 -0.11 -0.09 0.00 0.08 0.02 -0.01 -0.09 8 6 0.02 0.01 -0.11 0.09 0.00 -0.08 -0.02 0.01 0.09 9 1 -0.11 -0.03 -0.13 0.16 -0.36 0.02 0.06 -0.07 0.00 10 1 -0.11 -0.03 -0.13 -0.16 0.36 -0.02 -0.06 0.07 0.00 11 6 0.06 0.01 -0.19 0.12 -0.01 -0.20 -0.09 -0.02 -0.20 12 6 -0.03 0.02 0.12 -0.02 -0.01 0.11 0.04 0.03 0.16 13 1 -0.09 0.01 0.18 -0.13 -0.03 0.08 -0.05 -0.04 -0.50 14 6 0.06 0.01 -0.19 -0.12 0.01 0.20 0.09 0.02 0.20 15 6 -0.03 0.02 0.12 0.02 0.01 -0.11 -0.04 -0.03 -0.16 16 1 -0.09 0.01 0.18 0.13 0.03 -0.08 0.05 0.04 0.50 17 1 0.05 0.00 0.49 -0.21 -0.05 -0.21 0.10 0.03 -0.02 18 1 -0.03 0.05 -0.16 -0.06 -0.02 0.15 -0.02 -0.04 -0.35 19 1 -0.03 0.05 -0.16 0.06 0.02 -0.15 0.02 0.04 0.35 20 1 0.05 0.00 0.49 0.21 0.05 0.21 -0.10 -0.03 0.02 13 14 15 A A A Frequencies -- 392.1247 447.9784 451.7014 Red. masses -- 2.7157 2.0192 7.5543 Frc consts -- 0.2460 0.2388 0.9081 IR Inten -- 20.1808 0.0000 20.4872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 0.04 -0.06 0.02 -0.01 -0.12 0.07 2 6 0.00 0.01 0.03 -0.04 0.12 0.07 -0.23 0.28 -0.05 3 6 0.00 0.01 0.03 0.04 -0.12 -0.07 -0.23 0.28 -0.05 4 6 -0.01 0.00 -0.06 -0.04 0.06 -0.02 -0.01 -0.12 0.07 5 6 0.01 0.00 0.07 0.00 0.01 -0.07 -0.05 -0.01 -0.01 6 6 0.01 0.00 0.07 0.00 -0.01 0.07 -0.05 -0.01 -0.01 7 6 -0.01 -0.01 -0.09 0.02 -0.01 0.02 0.00 -0.05 0.01 8 6 -0.01 -0.01 -0.09 -0.02 0.01 -0.02 0.00 -0.05 0.01 9 1 -0.04 -0.05 -0.07 0.09 -0.24 0.01 0.13 -0.23 0.09 10 1 -0.04 -0.05 -0.07 -0.09 0.24 -0.01 0.13 -0.23 0.09 11 6 0.05 0.02 0.18 -0.10 0.00 -0.02 0.35 0.00 -0.06 12 6 -0.03 -0.02 -0.15 0.01 0.02 -0.05 -0.07 -0.09 0.02 13 1 0.09 0.06 0.53 0.16 0.10 0.56 -0.17 -0.10 0.07 14 6 0.05 0.02 0.18 0.10 0.00 0.02 0.35 0.00 -0.06 15 6 -0.03 -0.02 -0.15 -0.01 -0.02 0.05 -0.07 -0.09 0.02 16 1 0.09 0.06 0.53 -0.16 -0.10 -0.56 -0.17 -0.10 0.07 17 1 0.01 0.00 0.05 0.08 0.01 -0.13 0.19 0.00 0.00 18 1 -0.06 -0.03 -0.33 -0.03 0.01 -0.10 -0.12 0.14 0.09 19 1 -0.06 -0.03 -0.33 0.03 -0.01 0.10 -0.12 0.14 0.09 20 1 0.01 0.00 0.05 -0.08 -0.01 0.13 0.19 0.00 0.00 16 17 18 A A A Frequencies -- 467.5289 470.9609 508.9195 Red. masses -- 1.3794 2.8810 2.8531 Frc consts -- 0.1776 0.3765 0.4354 IR Inten -- 140.0541 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.06 0.04 0.05 -0.02 -0.07 0.03 -0.03 2 6 0.00 0.02 0.07 0.14 -0.05 0.07 -0.07 -0.06 -0.15 3 6 0.00 0.02 0.07 -0.14 0.05 -0.07 0.07 0.06 0.15 4 6 -0.01 -0.01 -0.06 -0.04 -0.05 0.02 0.07 -0.03 0.03 5 6 0.00 0.00 0.01 0.10 0.05 0.02 -0.07 -0.03 0.13 6 6 0.00 0.00 0.01 -0.10 -0.05 -0.02 0.07 0.03 -0.13 7 6 -0.01 0.00 -0.03 0.04 0.03 -0.05 -0.06 -0.03 -0.07 8 6 -0.01 0.00 -0.03 -0.04 -0.03 0.05 0.06 0.03 0.07 9 1 -0.08 -0.04 -0.09 -0.01 0.16 -0.02 -0.03 0.11 0.00 10 1 -0.08 -0.04 -0.09 0.01 -0.16 0.02 0.03 -0.11 0.00 11 6 0.03 0.01 0.07 0.16 0.00 -0.09 -0.07 -0.02 -0.08 12 6 0.00 0.00 0.03 -0.05 -0.04 -0.01 0.02 0.01 -0.02 13 1 -0.12 -0.07 -0.59 0.04 0.02 0.51 0.06 0.06 0.46 14 6 0.03 0.01 0.07 -0.16 0.00 0.09 0.07 0.02 0.08 15 6 0.00 0.00 0.03 0.05 0.04 0.01 -0.02 -0.01 0.02 16 1 -0.12 -0.07 -0.59 -0.04 -0.02 -0.51 -0.06 -0.06 -0.46 17 1 0.00 -0.01 -0.07 0.01 0.04 -0.06 -0.08 -0.03 0.16 18 1 -0.06 -0.03 -0.30 0.08 -0.12 -0.32 -0.17 0.01 -0.35 19 1 -0.06 -0.03 -0.30 -0.08 0.12 0.32 0.17 -0.01 0.35 20 1 0.00 -0.01 -0.07 -0.01 -0.04 0.06 0.08 0.03 -0.16 19 20 21 A A A Frequencies -- 524.6328 596.2552 597.3321 Red. masses -- 3.5969 1.2354 1.2275 Frc consts -- 0.5833 0.2588 0.2581 IR Inten -- 14.4119 76.5771 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.15 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 0.03 0.06 0.26 0.01 -0.01 0.00 -0.02 0.00 -0.01 3 6 0.03 0.06 0.26 0.01 -0.01 0.00 0.02 0.00 0.01 4 6 0.00 -0.03 -0.15 0.01 0.01 0.00 0.01 0.01 0.00 5 6 -0.02 -0.01 -0.10 0.00 0.01 0.00 -0.01 -0.01 0.00 6 6 -0.02 -0.01 -0.10 0.00 0.01 0.00 0.01 0.01 0.00 7 6 0.01 0.01 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.01 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.06 -0.24 0.01 0.01 0.00 -0.01 -0.01 0.00 10 1 -0.25 -0.06 -0.24 0.01 0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.01 -0.09 0.03 0.00 -0.01 0.02 0.00 -0.01 12 6 -0.01 -0.01 -0.01 -0.09 -0.02 0.02 -0.09 -0.02 0.02 13 1 0.06 0.04 0.37 0.68 0.11 -0.14 0.68 0.11 -0.14 14 6 0.00 -0.01 -0.09 0.03 0.00 -0.01 -0.02 0.00 0.01 15 6 -0.01 -0.01 -0.01 -0.09 -0.02 0.02 0.09 0.02 -0.02 16 1 0.06 0.04 0.37 0.68 0.11 -0.14 -0.68 -0.11 0.14 17 1 -0.02 -0.03 -0.25 -0.01 0.01 0.00 0.00 -0.01 0.01 18 1 0.03 0.03 0.23 -0.01 0.00 0.01 0.00 0.01 0.00 19 1 0.03 0.03 0.23 -0.01 0.00 0.01 0.00 -0.01 0.00 20 1 -0.02 -0.03 -0.25 -0.01 0.01 0.00 0.00 0.01 -0.01 22 23 24 A A A Frequencies -- 663.2524 675.7022 738.6265 Red. masses -- 1.4859 1.5044 6.0357 Frc consts -- 0.3851 0.4047 1.9401 IR Inten -- 31.7656 0.0000 172.6233 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 0.02 0.01 0.08 0.08 -0.03 2 6 -0.01 0.00 -0.03 0.00 0.00 0.02 0.14 -0.13 -0.01 3 6 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.14 -0.13 -0.01 4 6 0.01 -0.01 0.01 0.01 -0.02 -0.01 0.08 0.08 -0.03 5 6 0.00 0.00 0.02 0.01 0.00 -0.01 -0.14 0.24 0.00 6 6 0.00 0.00 0.02 -0.01 0.00 0.01 -0.14 0.24 0.00 7 6 0.02 0.01 0.12 -0.02 -0.01 -0.13 -0.22 -0.02 0.04 8 6 0.02 0.01 0.12 0.02 0.01 0.13 -0.22 -0.02 0.04 9 1 -0.04 0.13 0.01 -0.01 -0.02 0.00 0.09 0.09 -0.03 10 1 -0.04 0.13 0.01 0.01 0.02 0.00 0.09 0.09 -0.03 11 6 -0.01 -0.01 -0.06 -0.01 -0.01 -0.06 0.17 -0.06 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.12 0.01 13 1 0.03 0.02 0.13 0.02 0.01 0.14 -0.23 -0.17 0.06 14 6 -0.01 -0.01 -0.06 0.01 0.01 0.06 0.17 -0.06 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.12 0.01 16 1 0.03 0.02 0.13 -0.02 -0.01 -0.14 -0.23 -0.17 0.06 17 1 -0.04 -0.03 -0.22 0.05 0.02 0.20 -0.23 0.23 -0.01 18 1 -0.11 -0.07 -0.61 0.12 0.07 0.63 -0.25 0.02 0.04 19 1 -0.11 -0.07 -0.61 -0.12 -0.07 -0.63 -0.25 0.02 0.05 20 1 -0.04 -0.03 -0.22 -0.05 -0.02 -0.20 -0.23 0.23 -0.01 25 26 27 A A A Frequencies -- 749.1188 792.6190 834.7064 Red. masses -- 6.2201 1.3300 1.7059 Frc consts -- 2.0566 0.4923 0.7003 IR Inten -- 0.0000 20.2715 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 -0.06 -0.04 0.06 0.00 -0.08 0.14 0.00 2 6 0.17 -0.11 0.05 0.01 -0.01 0.02 0.02 -0.03 0.01 3 6 -0.17 0.11 -0.05 0.01 -0.01 0.02 -0.02 0.03 -0.01 4 6 -0.07 -0.06 0.06 -0.04 0.06 0.00 0.08 -0.14 0.00 5 6 -0.10 0.29 -0.02 -0.01 -0.01 -0.08 -0.01 -0.01 -0.07 6 6 0.10 -0.29 0.02 -0.01 -0.01 -0.08 0.01 0.01 0.07 7 6 -0.19 -0.01 0.02 0.01 0.01 0.05 0.01 0.01 0.03 8 6 0.19 0.01 -0.02 0.01 0.01 0.05 -0.01 -0.01 -0.03 9 1 0.09 0.18 -0.03 0.27 -0.51 0.01 0.25 -0.49 0.01 10 1 -0.09 -0.18 0.03 0.27 -0.51 0.01 -0.25 0.49 -0.01 11 6 -0.17 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.19 0.17 -0.05 0.00 0.00 0.02 0.00 0.00 -0.01 14 6 0.17 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.19 -0.17 0.05 0.00 0.00 0.02 0.00 0.00 0.01 17 1 -0.18 0.27 -0.05 0.06 0.04 0.34 0.06 0.05 0.38 18 1 -0.17 0.00 0.12 -0.03 -0.02 -0.18 -0.02 -0.01 -0.13 19 1 0.17 0.00 -0.12 -0.03 -0.02 -0.18 0.02 0.01 0.13 20 1 0.18 -0.27 0.05 0.06 0.04 0.34 -0.06 -0.05 -0.38 28 29 30 A A A Frequencies -- 905.5425 907.9077 917.0144 Red. masses -- 4.6674 2.0252 1.8227 Frc consts -- 2.2550 0.9836 0.9031 IR Inten -- 7.4827 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.06 0.04 0.08 -0.01 -0.05 -0.03 -0.07 0.05 2 6 -0.05 -0.04 0.01 0.03 0.02 0.03 -0.03 0.00 -0.01 3 6 -0.05 -0.04 0.01 -0.03 -0.02 -0.03 0.03 0.00 0.01 4 6 -0.15 -0.06 0.04 -0.08 0.01 0.05 0.03 0.07 -0.05 5 6 -0.02 0.20 0.01 0.02 -0.08 -0.06 -0.04 0.06 -0.07 6 6 -0.02 0.20 0.00 -0.02 0.08 0.06 0.04 -0.06 0.07 7 6 0.20 0.16 -0.06 -0.10 -0.07 0.04 0.09 0.07 -0.01 8 6 0.19 0.16 -0.06 0.10 0.07 -0.04 -0.09 -0.07 0.01 9 1 -0.14 -0.21 0.02 -0.03 0.34 -0.04 -0.28 0.24 0.01 10 1 -0.14 -0.21 0.02 0.03 -0.34 0.04 0.28 -0.24 -0.01 11 6 -0.02 -0.10 0.01 -0.02 -0.05 0.00 0.01 0.04 -0.01 12 6 0.03 -0.14 0.01 0.01 -0.06 0.01 -0.01 0.06 0.00 13 1 0.09 -0.15 0.00 0.05 -0.07 0.00 -0.04 0.06 0.00 14 6 -0.02 -0.10 0.01 0.02 0.05 0.00 -0.01 -0.04 0.01 15 6 0.03 -0.14 0.01 -0.01 0.06 -0.01 0.01 -0.06 0.00 16 1 0.09 -0.15 0.00 -0.05 0.07 0.00 0.04 -0.06 0.00 17 1 -0.27 0.18 -0.17 0.25 -0.02 0.48 -0.03 0.13 0.52 18 1 0.33 0.01 -0.03 -0.18 -0.02 -0.08 0.11 0.00 -0.15 19 1 0.33 0.01 -0.03 0.18 0.02 0.08 -0.11 0.00 0.15 20 1 -0.27 0.18 -0.17 -0.25 0.02 -0.48 0.03 -0.13 -0.52 31 32 33 A A A Frequencies -- 924.0614 997.6915 1073.0653 Red. masses -- 1.2012 5.6155 2.4685 Frc consts -- 0.6043 3.2933 1.6747 IR Inten -- 26.1918 0.0000 99.0095 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.04 0.03 0.39 0.11 0.05 -0.04 2 6 0.00 0.00 0.01 0.01 -0.05 -0.11 -0.01 0.05 0.01 3 6 0.00 0.00 0.01 -0.01 0.05 0.11 -0.01 0.05 0.01 4 6 0.01 -0.05 0.01 -0.04 -0.03 -0.39 0.11 0.05 -0.04 5 6 -0.01 0.01 -0.07 0.15 0.07 -0.01 -0.09 -0.11 0.03 6 6 -0.01 0.01 -0.07 -0.15 -0.07 0.01 -0.09 -0.11 0.03 7 6 0.01 0.02 0.01 -0.10 -0.04 0.03 0.03 0.12 -0.02 8 6 0.01 0.02 0.01 0.10 0.04 -0.03 0.03 0.12 -0.02 9 1 -0.21 0.37 0.00 -0.17 -0.06 0.30 0.27 0.12 0.02 10 1 -0.21 0.37 0.00 0.17 0.06 -0.30 0.27 0.12 0.02 11 6 0.00 -0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.05 0.01 12 6 0.00 -0.01 0.00 0.01 -0.04 0.00 0.02 -0.08 0.01 13 1 0.01 -0.01 0.00 0.04 -0.04 0.00 0.04 -0.09 0.00 14 6 0.00 -0.01 0.01 0.03 0.02 -0.01 -0.03 -0.05 0.01 15 6 0.00 -0.01 0.00 -0.01 0.04 0.00 0.02 -0.08 0.01 16 1 0.01 -0.01 0.00 -0.04 0.04 0.00 0.04 -0.09 0.00 17 1 0.08 0.09 0.53 0.37 0.07 -0.06 -0.41 -0.12 0.09 18 1 0.00 -0.01 -0.10 -0.07 -0.11 -0.04 -0.14 0.35 -0.01 19 1 0.00 -0.01 -0.10 0.07 0.11 0.04 -0.14 0.35 -0.01 20 1 0.08 0.09 0.53 -0.37 -0.07 0.06 -0.41 -0.12 0.09 34 35 36 A A A Frequencies -- 1096.5836 1178.4132 1178.5241 Red. masses -- 2.4177 1.6695 1.7089 Frc consts -- 1.7129 1.3659 1.3984 IR Inten -- 0.0000 17.8279 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.06 0.06 0.03 0.01 -0.02 -0.07 -0.04 -0.07 2 6 -0.01 0.03 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.01 3 6 0.01 -0.03 0.00 -0.01 0.01 0.01 0.01 0.02 0.01 4 6 -0.11 -0.06 -0.06 0.03 0.01 -0.02 0.07 0.04 0.07 5 6 0.01 -0.09 0.01 -0.10 0.01 0.01 0.09 0.01 -0.01 6 6 -0.01 0.09 -0.01 -0.10 0.01 0.01 -0.09 -0.01 0.01 7 6 -0.03 0.15 -0.01 0.07 -0.10 0.00 -0.06 0.07 0.00 8 6 0.03 -0.15 0.01 0.07 -0.09 0.00 0.06 -0.08 0.00 9 1 0.28 0.13 0.12 0.15 0.08 0.03 -0.32 -0.17 -0.18 10 1 -0.28 -0.13 -0.12 0.15 0.08 0.03 0.32 0.18 0.18 11 6 0.03 0.05 -0.01 0.02 0.03 -0.01 0.01 0.02 0.00 12 6 -0.02 0.09 -0.01 -0.01 0.05 0.00 -0.01 0.04 0.00 13 1 -0.03 0.10 0.00 -0.02 0.06 0.00 -0.01 0.04 0.00 14 6 -0.03 -0.05 0.01 0.02 0.03 -0.01 -0.01 -0.02 0.00 15 6 0.02 -0.09 0.01 -0.01 0.05 0.00 0.01 -0.04 0.00 16 1 0.03 -0.10 0.00 -0.02 0.06 0.00 0.01 -0.04 0.00 17 1 -0.20 -0.10 0.05 -0.39 0.01 0.08 0.40 0.01 -0.09 18 1 -0.26 0.44 -0.01 0.32 -0.42 -0.01 -0.22 0.29 0.01 19 1 0.26 -0.44 0.01 0.32 -0.41 -0.01 0.23 -0.29 -0.01 20 1 0.20 0.10 -0.05 -0.39 0.01 0.08 -0.40 -0.01 0.09 37 38 39 A A A Frequencies -- 1290.9681 1343.8614 1391.6130 Red. masses -- 1.2051 1.2790 2.2199 Frc consts -- 1.1834 1.3609 2.5329 IR Inten -- 446.5958 0.0000 9.7356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.05 -0.04 -0.02 0.01 -0.04 -0.03 0.00 2 6 -0.01 -0.02 0.04 0.00 -0.03 0.02 -0.01 0.03 0.00 3 6 -0.01 -0.02 0.04 0.00 0.03 -0.02 -0.01 0.03 0.00 4 6 -0.06 -0.03 -0.05 0.04 0.02 -0.01 -0.04 -0.03 0.00 5 6 0.01 0.02 0.00 -0.07 0.02 0.01 0.17 -0.03 -0.03 6 6 0.01 0.02 0.00 0.07 -0.02 -0.01 0.17 -0.03 -0.03 7 6 0.00 0.01 0.00 0.05 -0.02 -0.01 -0.12 0.07 0.01 8 6 0.00 0.01 0.00 -0.05 0.02 0.01 -0.12 0.07 0.01 9 1 0.55 0.31 0.22 0.35 0.21 0.19 0.09 0.04 0.06 10 1 0.55 0.31 0.22 -0.35 -0.21 -0.19 0.09 0.04 0.06 11 6 0.00 0.00 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 14 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 17 1 0.21 0.02 -0.05 0.48 0.04 -0.10 -0.56 -0.05 0.10 18 1 0.00 0.01 0.00 -0.10 0.18 0.00 0.15 -0.29 0.01 19 1 0.00 0.01 0.00 0.10 -0.18 0.00 0.15 -0.29 0.01 20 1 0.21 0.02 -0.05 -0.48 -0.04 0.10 -0.56 -0.05 0.10 40 41 42 A A A Frequencies -- 1402.4379 1435.8551 1460.7596 Red. masses -- 1.7046 1.6068 1.9508 Frc consts -- 1.9754 1.9518 2.4526 IR Inten -- 0.0000 26.6584 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.02 -0.04 -0.02 0.00 -0.12 -0.07 -0.01 2 6 -0.05 -0.02 0.02 0.02 0.01 0.00 -0.01 0.01 0.01 3 6 0.05 0.02 -0.02 0.02 0.01 0.00 0.01 -0.01 -0.01 4 6 0.04 0.02 0.02 -0.04 -0.02 0.00 0.12 0.07 0.01 5 6 0.05 -0.03 0.00 0.06 0.05 -0.02 0.13 0.04 -0.03 6 6 -0.05 0.03 0.00 0.06 0.05 -0.02 -0.13 -0.04 0.03 7 6 -0.08 0.12 0.00 0.05 -0.12 0.00 -0.01 -0.06 0.01 8 6 0.08 -0.12 0.00 0.05 -0.12 0.00 0.01 0.06 -0.01 9 1 0.30 0.16 0.12 0.04 0.02 0.04 0.32 0.17 0.19 10 1 -0.30 -0.16 -0.12 0.04 0.02 0.04 -0.32 -0.17 -0.19 11 6 -0.03 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.03 0.00 -0.01 0.03 0.00 0.00 -0.02 0.00 13 1 0.01 0.03 0.00 0.00 0.04 0.00 0.01 -0.02 0.00 14 6 0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.03 0.00 -0.01 0.03 0.00 0.00 0.02 0.00 16 1 -0.01 -0.03 0.00 0.00 0.04 0.00 -0.01 0.02 0.00 17 1 0.12 -0.03 -0.02 -0.39 0.05 0.07 -0.44 0.03 0.07 18 1 0.35 -0.45 -0.01 -0.36 0.42 0.02 -0.22 0.21 0.02 19 1 -0.35 0.45 0.01 -0.36 0.42 0.02 0.22 -0.21 -0.02 20 1 -0.12 0.03 0.02 -0.39 0.05 0.07 0.44 -0.03 -0.07 43 44 45 A A A Frequencies -- 1796.8059 1949.1198 2116.7024 Red. masses -- 9.8136 10.6049 6.5787 Frc consts -- 18.6673 23.7375 17.3664 IR Inten -- 0.0000 941.7456 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 -0.08 -0.27 -0.14 0.04 0.01 0.00 0.00 2 6 -0.45 -0.25 0.10 0.46 0.26 -0.10 -0.03 -0.02 0.01 3 6 0.45 0.25 -0.10 0.46 0.26 -0.10 0.03 0.02 -0.01 4 6 -0.23 -0.12 0.08 -0.27 -0.14 0.04 -0.01 0.00 0.00 5 6 0.13 0.14 -0.04 -0.17 -0.12 0.05 0.03 0.01 -0.01 6 6 -0.13 -0.14 0.04 -0.17 -0.12 0.05 -0.03 -0.01 0.01 7 6 0.07 -0.07 0.00 -0.02 0.02 0.00 0.01 -0.07 0.01 8 6 -0.07 0.07 0.00 -0.02 0.02 0.00 -0.01 0.07 -0.01 9 1 0.07 0.03 -0.21 -0.08 -0.04 0.16 0.01 0.00 0.00 10 1 -0.07 -0.03 0.21 -0.08 -0.04 0.16 -0.01 0.00 0.00 11 6 0.00 0.04 0.00 -0.01 0.06 0.00 0.08 -0.40 0.03 12 6 0.01 -0.05 0.00 0.01 -0.05 0.00 -0.06 0.28 -0.02 13 1 0.01 -0.07 0.01 0.02 -0.08 0.01 -0.09 0.48 -0.04 14 6 0.00 -0.04 0.00 -0.01 0.06 0.00 -0.08 0.40 -0.03 15 6 -0.01 0.05 0.00 0.01 -0.05 0.00 0.06 -0.28 0.02 16 1 -0.01 0.07 -0.01 0.02 -0.08 0.01 0.09 -0.48 0.04 17 1 -0.01 0.15 -0.03 0.00 -0.13 0.02 -0.02 0.00 0.00 18 1 -0.07 0.13 -0.02 0.04 -0.06 0.00 -0.02 -0.04 0.01 19 1 0.07 -0.13 0.02 0.04 -0.06 0.00 0.02 0.04 -0.01 20 1 0.01 -0.15 0.03 0.00 -0.13 0.02 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 2118.0849 3157.9801 3158.2000 Red. masses -- 6.5912 1.0862 1.0867 Frc consts -- 17.4221 6.3825 6.3861 IR Inten -- 24.3205 0.0078 17.5147 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.01 -0.01 0.00 -0.06 0.01 0.00 0.06 -0.01 6 6 0.04 0.01 -0.01 0.00 0.06 -0.01 0.00 0.06 -0.01 7 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 8 6 0.01 -0.07 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 11 6 -0.08 0.40 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.28 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.09 -0.48 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.08 0.40 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 -0.28 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 -0.48 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.00 0.00 -0.03 0.68 -0.08 0.03 -0.71 0.08 18 1 -0.02 -0.04 0.01 -0.07 -0.06 0.02 0.08 0.06 -0.02 19 1 -0.02 -0.04 0.01 0.08 0.06 -0.02 0.07 0.06 -0.02 20 1 -0.02 0.00 0.00 0.03 -0.71 0.08 0.03 -0.68 0.08 49 50 51 A A A Frequencies -- 3196.3013 3203.5250 3205.8945 Red. masses -- 1.0907 1.0887 1.0884 Frc consts -- 6.5651 6.5831 6.5905 IR Inten -- 0.0000 4.5209 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 0.02 0.01 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 0.06 0.02 0.01 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.04 0.01 8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.04 -0.01 9 1 -0.23 -0.11 0.66 -0.22 -0.10 0.65 0.00 0.00 0.01 10 1 0.23 0.11 -0.66 -0.22 -0.10 0.65 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 0.10 -0.01 18 1 -0.01 -0.01 0.00 0.09 0.07 -0.02 0.54 0.42 -0.14 19 1 0.01 0.01 0.00 0.09 0.07 -0.02 -0.54 -0.42 0.15 20 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 -0.10 0.01 52 53 54 A A A Frequencies -- 3206.0465 3503.6073 3504.0269 Red. masses -- 1.0887 1.1437 1.1440 Frc consts -- 6.5929 8.2718 8.2760 IR Inten -- 47.9523 0.0008 103.2820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.05 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.01 -0.08 0.01 0.01 -0.07 0.01 13 1 0.00 0.00 0.00 -0.13 0.69 -0.06 -0.13 0.69 -0.06 14 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 -0.01 0.07 -0.01 0.01 -0.08 0.01 16 1 0.00 0.00 0.00 0.13 -0.69 0.06 -0.13 0.69 -0.06 17 1 -0.01 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.53 0.42 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.53 0.41 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 152.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 760.283825940.435226591.56941 X 1.00000 0.00241 -0.00164 Y -0.00243 0.99992 -0.01256 Z 0.00161 0.01256 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11392 0.01458 0.01314 Rotational constants (GHZ): 2.37377 0.30381 0.27380 Zero-point vibrational energy 374786.8 (Joules/Mol) 89.57620 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.85 52.86 76.29 107.26 165.60 (Kelvin) 175.82 244.77 353.96 372.64 424.00 485.08 557.73 564.18 644.54 649.90 672.67 677.61 732.22 754.83 857.88 859.43 954.27 972.18 1062.72 1077.81 1140.40 1200.95 1302.87 1306.28 1319.38 1329.52 1435.45 1543.90 1577.74 1695.47 1695.63 1857.41 1933.51 2002.22 2017.79 2065.87 2101.70 2585.20 2804.35 3045.46 3047.45 4543.62 4543.94 4598.76 4609.15 4612.56 4612.78 5040.90 5041.51 Zero-point correction= 0.142749 (Hartree/Particle) Thermal correction to Energy= 0.156095 Thermal correction to Enthalpy= 0.157039 Thermal correction to Gibbs Free Energy= 0.101347 Sum of electronic and zero-point Energies= -461.102950 Sum of electronic and thermal Energies= -461.089604 Sum of electronic and thermal Enthalpies= -461.088659 Sum of electronic and thermal Free Energies= -461.144352 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.951 47.857 117.214 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 31.765 Vibrational 96.174 41.895 44.481 Vibration 1 0.594 1.983 5.753 Vibration 2 0.594 1.982 5.428 Vibration 3 0.596 1.976 4.701 Vibration 4 0.599 1.966 4.029 Vibration 5 0.608 1.937 3.181 Vibration 6 0.610 1.931 3.065 Vibration 7 0.625 1.879 2.434 Vibration 8 0.660 1.769 1.759 Vibration 9 0.668 1.748 1.669 Vibration 10 0.689 1.684 1.447 Vibration 11 0.718 1.601 1.226 Vibration 12 0.756 1.497 1.009 Vibration 13 0.760 1.487 0.992 Vibration 14 0.807 1.365 0.802 Vibration 15 0.810 1.357 0.791 Vibration 16 0.825 1.322 0.745 Vibration 17 0.828 1.314 0.735 Vibration 18 0.864 1.230 0.636 Vibration 19 0.880 1.195 0.599 Vibration 20 0.954 1.040 0.456 Vibration 21 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.241893D-46 -46.616377 -107.338176 Total V=0 0.110498D+20 19.043355 43.848945 Vib (Bot) 0.168033D-60 -60.774604 -139.938698 Vib (Bot) 1 0.664098D+01 0.822232 1.893259 Vib (Bot) 2 0.563306D+01 0.750745 1.728653 Vib (Bot) 3 0.389738D+01 0.590772 1.360303 Vib (Bot) 4 0.276468D+01 0.441646 1.016926 Vib (Bot) 5 0.177749D+01 0.249806 0.575200 Vib (Bot) 6 0.167147D+01 0.223099 0.513705 Vib (Bot) 7 0.118456D+01 0.073557 0.169371 Vib (Bot) 8 0.794814D+00 -0.099735 -0.229648 Vib (Bot) 9 0.750305D+00 -0.124762 -0.287276 Vib (Bot) 10 0.647249D+00 -0.188929 -0.435025 Vib (Bot) 11 0.551743D+00 -0.258263 -0.594672 Vib (Bot) 12 0.463911D+00 -0.333565 -0.768063 Vib (Bot) 13 0.457145D+00 -0.339946 -0.782756 Vib (Bot) 14 0.383430D+00 -0.416314 -0.958598 Vib (Bot) 15 0.379123D+00 -0.421220 -0.969895 Vib (Bot) 16 0.361528D+00 -0.441858 -1.017415 Vib (Bot) 17 0.357859D+00 -0.446288 -1.027616 Vib (Bot) 18 0.320380D+00 -0.494335 -1.138248 Vib (Bot) 19 0.306361D+00 -0.513766 -1.182990 Vib (Bot) 20 0.251393D+00 -0.599646 -1.380737 Vib (Bot) 21 0.250664D+00 -0.600909 -1.383644 Vib (V=0) 0.767588D+05 4.885128 11.248424 Vib (V=0) 1 0.715977D+01 0.854899 1.968478 Vib (V=0) 2 0.615521D+01 0.789243 1.817299 Vib (V=0) 3 0.442932D+01 0.646337 1.488245 Vib (V=0) 4 0.330953D+01 0.519767 1.196807 Vib (V=0) 5 0.234647D+01 0.370415 0.852912 Vib (V=0) 6 0.224465D+01 0.351149 0.808552 Vib (V=0) 7 0.178576D+01 0.251823 0.579844 Vib (V=0) 8 0.143900D+01 0.158062 0.363951 Vib (V=0) 9 0.140164D+01 0.146637 0.337644 Vib (V=0) 10 0.131788D+01 0.119877 0.276026 Vib (V=0) 11 0.124459D+01 0.095028 0.218810 Vib (V=0) 12 0.118207D+01 0.072642 0.167263 Vib (V=0) 13 0.117748D+01 0.070954 0.163378 Vib (V=0) 14 0.113009D+01 0.053115 0.122301 Vib (V=0) 15 0.112748D+01 0.052110 0.119987 Vib (V=0) 16 0.111701D+01 0.048057 0.110656 Vib (V=0) 17 0.111487D+01 0.047224 0.108736 Vib (V=0) 18 0.109384D+01 0.038953 0.089692 Vib (V=0) 19 0.108639D+01 0.035987 0.082863 Vib (V=0) 20 0.105964D+01 0.025159 0.057931 Vib (V=0) 21 0.105931D+01 0.025025 0.057622 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737036D+08 7.867489 18.115562 Rotational 0.195316D+07 6.290738 14.484959 xxx IR Spectrum 33 333333 22 1 1 1111 1 1 11 11 55 222111 11 9 7 4443 3 2 11 00 99999 8 777665555444433 3 222111 00 000955 11 4 9 6309 4 9 77 97 92100 3 943769920765498 3 9547217533 44 664688 87 9 7 1622 4 1 98 73 84786 5 399637659182828 7 5960255371 X X X X X X X X X X X X X X X X XX XX X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X 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 0.000007416 0.000003160 0.000002149 2 6 -0.000003106 -0.000003574 -0.000000636 3 6 0.000004657 0.000002978 0.000002450 4 6 -0.000009364 -0.000002876 -0.000002751 5 6 0.000003416 0.000001565 0.000002290 6 6 -0.000003122 -0.000000260 -0.000002725 7 6 -0.000001376 0.000000086 -0.000001281 8 6 0.000001985 -0.000000636 0.000002671 9 1 -0.000002132 0.000001408 -0.000000234 10 1 0.000002320 -0.000001226 -0.000000016 11 6 -0.000000732 0.000001969 -0.000000858 12 6 0.000000881 -0.000003545 0.000000612 13 1 -0.000000239 0.000000345 -0.000000324 14 6 0.000000441 0.000000152 0.000000399 15 6 -0.000000410 0.000001574 -0.000000254 16 1 0.000000085 -0.000000145 0.000000212 17 1 -0.000000165 -0.000000459 -0.000000019 18 1 -0.000000759 -0.000000185 -0.000000022 19 1 0.000000607 0.000000120 -0.000000051 20 1 -0.000000403 -0.000000450 -0.000001613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009364 RMS 0.000002324 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Feb 24 18:29:18 2015, MaxMem= 655360000 cpu: 0.2 (Enter /opt/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00019 0.00027 0.00066 0.00091 0.00201 Eigenvalues --- 0.00267 0.00372 0.00859 0.01096 0.01338 Eigenvalues --- 0.01357 0.01525 0.01552 0.03209 0.03329 Eigenvalues --- 0.03566 0.03707 0.04530 0.04681 0.04939 Eigenvalues --- 0.05225 0.06977 0.07660 0.08379 0.09476 Eigenvalues --- 0.09836 0.10401 0.11422 0.12469 0.13818 Eigenvalues --- 0.14865 0.16042 0.16108 0.18161 0.18749 Eigenvalues --- 0.19672 0.21776 0.29734 0.41425 0.43723 Eigenvalues --- 0.55949 0.67294 0.71527 0.78079 0.82223 Eigenvalues --- 0.83722 0.92366 0.93892 0.97554 0.99753 Eigenvalues --- 1.54632 1.76891 2.38985 2.39364 Angle between quadratic step and forces= 84.70 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000001 0.000005 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83228 0.00001 0.00000 -0.00003 -0.00002 -0.83230 Y1 -0.47228 0.00000 0.00000 0.00017 0.00017 -0.47211 Z1 -1.01738 0.00000 0.00000 -0.00012 -0.00012 -1.01750 X2 -3.00236 0.00000 0.00000 0.00004 0.00004 -3.00232 Y2 -1.62223 0.00000 0.00000 0.00003 0.00003 -1.62220 Z2 -0.59760 0.00000 0.00000 -0.00013 -0.00013 -0.59773 X3 3.00233 0.00000 0.00000 0.00000 0.00000 3.00232 Y3 1.62211 0.00000 0.00000 0.00009 0.00009 1.62219 Z3 0.59785 0.00000 0.00000 -0.00011 -0.00011 0.59774 X4 0.83234 -0.00001 0.00000 -0.00003 -0.00003 0.83231 Y4 0.47199 0.00000 0.00000 0.00012 0.00012 0.47210 Z4 1.01763 0.00000 0.00000 -0.00012 -0.00012 1.01751 X5 -5.14268 0.00000 0.00000 0.00008 0.00008 -5.14260 Y5 -2.83308 0.00000 0.00000 -0.00003 -0.00003 -2.83311 Z5 -0.00684 0.00000 0.00000 -0.00014 -0.00014 -0.00698 X6 5.14259 0.00000 0.00000 0.00001 0.00001 5.14261 Y6 2.83310 0.00000 0.00000 0.00000 0.00000 2.83311 Z6 0.00720 0.00000 0.00000 -0.00021 -0.00021 0.00700 X7 -7.56001 0.00000 0.00000 0.00006 0.00006 -7.55995 Y7 -1.70511 0.00000 0.00000 -0.00008 -0.00008 -1.70519 Z7 0.29392 0.00000 0.00000 -0.00006 -0.00006 0.29386 X8 7.55994 0.00000 0.00000 0.00001 0.00001 7.55996 Y8 1.70526 0.00000 0.00000 -0.00007 -0.00007 1.70519 Z8 -0.29382 0.00000 0.00000 -0.00003 -0.00002 -0.29384 X9 -0.18796 0.00000 0.00000 -0.00015 -0.00015 -0.18811 Y9 -0.16620 0.00000 0.00000 0.00037 0.00037 -0.16583 Z9 -2.94343 0.00000 0.00000 -0.00013 -0.00013 -2.94356 X10 0.18810 0.00000 0.00000 0.00001 0.00001 0.18811 Y10 0.16575 0.00000 0.00000 0.00008 0.00008 0.16583 Z10 2.94368 0.00000 0.00000 -0.00012 -0.00011 2.94357 X11 8.02535 0.00000 0.00000 -0.00005 -0.00005 8.02531 Y11 -0.88836 0.00000 0.00000 -0.00007 -0.00007 -0.88843 Z11 -0.07667 0.00000 0.00000 0.00017 0.00018 -0.07649 X12 8.47343 0.00000 0.00000 -0.00009 -0.00008 8.47335 Y12 -3.14550 0.00000 0.00000 -0.00006 -0.00006 -3.14556 Z12 0.11152 0.00000 0.00000 0.00036 0.00038 0.11190 X13 8.83632 0.00000 0.00000 -0.00014 -0.00014 8.83618 Y13 -5.11980 0.00000 0.00000 -0.00006 -0.00006 -5.11986 Z13 0.27212 0.00000 0.00000 0.00047 0.00048 0.27260 X14 -8.02533 0.00000 0.00000 0.00003 0.00003 -8.02530 Y14 0.88849 0.00000 0.00000 -0.00006 -0.00006 0.88843 Z14 0.07636 0.00000 0.00000 0.00015 0.00015 0.07651 X15 -8.47333 0.00000 0.00000 -0.00001 -0.00001 -8.47334 Y15 3.14561 0.00000 0.00000 -0.00005 -0.00006 3.14556 Z15 -0.11220 0.00000 0.00000 0.00032 0.00032 -0.11188 X16 -8.83614 0.00000 0.00000 -0.00004 -0.00004 -8.83618 Y16 5.11990 0.00000 0.00000 -0.00004 -0.00005 5.11986 Z16 -0.27309 0.00000 0.00000 0.00051 0.00051 -0.27258 X17 -5.05810 0.00000 0.00000 0.00010 0.00010 -5.05800 Y17 -4.87913 0.00000 0.00000 -0.00005 -0.00005 -4.87917 Z17 0.22358 0.00000 0.00000 -0.00028 -0.00028 0.22330 X18 -9.14395 0.00000 0.00000 0.00007 0.00007 -9.14388 Y18 -2.94029 0.00000 0.00000 -0.00012 -0.00012 -2.94041 Z18 0.71876 0.00000 0.00000 -0.00013 -0.00013 0.71863 X19 9.14383 0.00000 0.00000 0.00005 0.00005 9.14388 Y19 2.94055 0.00000 0.00000 -0.00014 -0.00014 2.94041 Z19 -0.71853 0.00000 0.00000 -0.00010 -0.00009 -0.71862 X20 5.05794 0.00000 0.00000 0.00006 0.00006 5.05800 Y20 4.87919 0.00000 0.00000 -0.00002 -0.00002 4.87917 Z20 -0.22291 0.00000 0.00000 -0.00038 -0.00038 -0.22328 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000508 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-1.021101D-09 Optimization completed. -- Stationary point found. 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WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 3 hours 32 minutes 18.3 seconds. File lengths (MBytes): RWF= 9465 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 24 18:29:19 2015.