Entering Gaussian System, Link 0=/home/ybyygu/gaussian/g09/g09 Initial command: /home/ybyygu/gaussian/g09/l1.exe "/scratch/gaussian-scratch/ybyygu/ARCHTower/201904191358.14019/Gau-14049.inp" -scrdir="/scratch/gaussian-scratch/ybyygu/ARCHTower/201904191358.14019/" Entering Link 1 = /home/ybyygu/gaussian/g09/l1.exe PID= 14050. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Apr-2019 ****************************************** ------------------------------------------------------------ #p force B3LYP/STO-3G nosymm geom=connectivity fchk=all test ------------------------------------------------------------ 1/10=7,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1,30=1/1,2,3,16; 1/10=7,30=1/3; 99//99; Leave Link 1 at Fri Apr 19 13:58:11 2019, MaxMem= 0 cpu: 0.0 (Enter /home/ybyygu/gaussian/g09/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 -3.48071 0.16878 0.04556 L H 5 0. 0. 0. 0. H 0 -3.12406 -0.84003 0.04556 L H 0 -3.12404 0.67317 -0.82809 L H 0 -4.55071 0.16879 0.04556 L C 0 -2.96737 0.89473 1.30297 H H 0 -3.32564 0.39146 2.17662 H H 0 -1.89737 0.89303 1.30395 H C 0 -3.47839 2.34748 1.30156 H H 0 -4.54839 2.34918 1.30021 H H 0 -3.12202 2.85177 2.1754 H H 0 -3.11981 2.85085 0.4281 H NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. 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 1 1 12 1 1 12 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 1 1 1 0 1 1 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 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 11 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 2.7928460 AtZNuc= 1.0000000 Leave Link 101 at Fri Apr 19 13:58:11 2019, MaxMem= 33554432 cpu: 0.1 (Enter /home/ybyygu/gaussian/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 Fri Apr 19 13:58:11 2019, MaxMem= 33554432 cpu: 0.0 (Enter /home/ybyygu/gaussian/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.480714 0.168776 0.045565 2 1 0 -3.124060 -0.840034 0.045565 3 1 0 -3.124042 0.673175 -0.828087 4 1 0 -4.550714 0.168790 0.045565 5 6 0 -2.967372 0.894733 1.302970 6 1 0 -3.325641 0.391464 2.176620 7 1 0 -1.897374 0.893026 1.303949 8 6 0 -3.478388 2.347475 1.301563 9 1 0 -4.548386 2.349181 1.300208 10 1 0 -3.122022 2.851765 2.175402 11 1 0 -3.119812 2.850851 0.428101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 1.540000 2.148263 2.148263 2.148263 0.000000 6 H 2.148263 2.469538 3.024610 2.468154 1.070000 7 H 2.148263 2.468154 2.469539 3.024610 1.070000 8 C 2.514809 3.444313 2.732078 2.733878 1.540000 9 H 2.732804 3.711324 3.060620 2.515600 2.148263 10 H 3.444314 4.262111 3.710419 3.711567 2.148263 11 H 2.733150 3.710658 2.514021 3.063866 2.148263 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 2.148263 2.148263 0.000000 9 H 2.468979 3.024610 1.070000 0.000000 10 H 2.468713 2.468979 1.070000 1.747303 0.000000 11 H 3.024611 2.468713 1.070000 1.747303 1.747303 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H8 Framework group C1[X(C3H8)] Deg. of freedom 27 Full point group C1 NOp 1 Rotational constants (GHZ): 28.9413728 8.7001333 7.6203171 Leave Link 202 at Fri Apr 19 13:58:11 2019, MaxMem= 33554432 cpu: 0.0 (Enter /home/ybyygu/gaussian/g09/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 23 basis functions, 69 primitive gaussians, 23 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.3207444287 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Apr 19 13:58:11 2019, MaxMem= 33554432 cpu: 0.0 (Enter /home/ybyygu/gaussian/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= 23 RedAO= T EigKep= 1.96D-01 NBF= 23 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 23 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 23 23 23 23 23 MxSgAt= 11 MxSgA2= 11. Leave Link 302 at Fri Apr 19 13:58:11 2019, MaxMem= 33554432 cpu: 0.2 (Enter /home/ybyygu/gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 19 13:58:11 2019, MaxMem= 33554432 cpu: 0.1 (Enter /home/ybyygu/gaussian/g09/l401.exe) ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -117.730892773354 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Fri Apr 19 13:58:12 2019, MaxMem= 33554432 cpu: 0.3 (Enter /home/ybyygu/gaussian/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=918483. IVT= 20435 IEndB= 20435 NGot= 33554432 MDV= 33495772 LenX= 33495772 LenY= 33494802 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.675882446453 DIIS: error= 3.60D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.675882446453 IErMin= 1 ErrMin= 3.60D-02 ErrMax= 3.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-02 BMatP= 4.07D-02 IDIUse=3 WtCom= 6.40D-01 WtEn= 3.60D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.757 Goal= None Shift= 0.000 GapD= 0.757 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.02D-02 MaxDP=1.13D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.699253003389 Delta-E= -0.023370556936 Rises=F Damp=F DIIS: error= 2.69D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.699253003389 IErMin= 2 ErrMin= 2.69D-02 ErrMax= 2.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-02 BMatP= 4.07D-02 IDIUse=3 WtCom= 7.31D-01 WtEn= 2.69D-01 Coeff-Com: 0.422D+00 0.578D+00 Coeff-En: 0.319D+00 0.681D+00 Coeff: 0.394D+00 0.606D+00 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=9.09D-03 MaxDP=5.43D-02 DE=-2.34D-02 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: E= -117.726564097235 Delta-E= -0.027311093846 Rises=F Damp=F DIIS: error= 1.62D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.726564097235 IErMin= 3 ErrMin= 1.62D-03 ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-05 BMatP= 2.19D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 Coeff-Com: 0.245D-01 0.841D-01 0.891D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.241D-01 0.827D-01 0.893D+00 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=6.10D-04 MaxDP=3.74D-03 DE=-2.73D-02 OVMax= 0.00D+00 Cycle 4 Pass 0 IDiag 1: E= -117.726661180236 Delta-E= -0.000097083000 Rises=F Damp=F DIIS: error= 5.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.726661180236 IErMin= 4 ErrMin= 5.37D-04 ErrMax= 5.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-06 BMatP= 8.67D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.37D-03 Coeff-Com: 0.238D-03 0.232D-01 0.416D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.236D-03 0.231D-01 0.414D+00 0.563D+00 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=1.29D-03 DE=-9.71D-05 OVMax= 0.00D+00 Cycle 5 Pass 0 IDiag 1: E= -117.726670710334 Delta-E= -0.000009530098 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.726670710334 IErMin= 5 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-09 BMatP= 8.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.278D-02 0.541D-01 0.848D-01 0.858D+00 Coeff: -0.112D-03 0.278D-02 0.541D-01 0.848D-01 0.858D+00 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=2.66D-05 DE=-9.53D-06 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.726685587532 Delta-E= -0.000014877198 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.726685587532 IErMin= 1 ErrMin= 2.84D-06 ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 3.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=2.66D-05 DE=-1.49D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -117.726685588236 Delta-E= -0.000000000704 Rises=F Damp=F DIIS: error= 5.95D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.726685588236 IErMin= 2 ErrMin= 5.95D-07 ErrMax= 5.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 3.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.808D-01 0.919D+00 Coeff: 0.808D-01 0.919D+00 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=3.85D-07 MaxDP=2.94D-06 DE=-7.04D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -117.726685588251 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.76D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.726685588251 IErMin= 3 ErrMin= 4.76D-07 ErrMax= 4.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-02 0.384D+00 0.626D+00 Coeff: -0.954D-02 0.384D+00 0.626D+00 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=1.29D-06 DE=-1.48D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -117.726685588259 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 5.74D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.726685588259 IErMin= 4 ErrMin= 5.74D-08 ErrMax= 5.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-14 BMatP= 7.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-02 0.368D-01 0.132D+00 0.836D+00 Coeff: -0.562D-02 0.368D-01 0.132D+00 0.836D+00 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=1.31D-07 DE=-8.36D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -117.726685588259 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.65D-09 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.726685588259 IErMin= 5 ErrMin= 5.65D-09 ErrMax= 5.65D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-15 BMatP= 7.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.601D-02 0.295D-01 0.231D+00 0.735D+00 Coeff: -0.138D-02 0.601D-02 0.295D-01 0.231D+00 0.735D+00 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=2.91D-09 MaxDP=2.04D-08 DE= 1.42D-13 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -117.726685588 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0158 KE= 1.158994589313D+02 PE=-4.378960134473D+02 EE= 1.209491244991D+02 Leave Link 502 at Fri Apr 19 13:58:15 2019, MaxMem= 33554432 cpu: 3.1 (Enter /home/ybyygu/gaussian/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.00767 -9.99735 -9.99722 -0.74873 -0.65171 Alpha occ. eigenvalues -- -0.56067 -0.43547 -0.40731 -0.36885 -0.35632 Alpha occ. eigenvalues -- -0.30530 -0.30336 -0.29223 Alpha virt. eigenvalues -- 0.40158 0.40724 0.41522 0.46177 0.49307 Alpha virt. eigenvalues -- 0.51668 0.52176 0.53806 0.54607 0.56500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.790586 0.386754 0.387689 0.387689 0.360672 -0.022341 2 H 0.386754 0.601539 -0.021505 -0.021505 -0.020321 -0.002285 3 H 0.387689 -0.021505 0.601191 -0.021663 -0.021085 0.002092 4 H 0.387689 -0.021505 -0.021663 0.601191 -0.021084 -0.002612 5 C 0.360672 -0.020321 -0.021085 -0.021084 4.766348 0.388119 6 H -0.022341 -0.002285 0.002092 -0.002612 0.388119 0.610475 7 H -0.022342 -0.002309 -0.002587 0.002091 0.388119 -0.023436 8 C -0.024730 0.001494 -0.002761 -0.002736 0.360672 -0.022340 9 H -0.002748 0.000025 -0.000052 0.000561 -0.021085 -0.002597 10 H 0.001494 -0.000046 0.000025 0.000025 -0.020321 -0.002299 11 H -0.002748 0.000025 0.000562 -0.000052 -0.021084 0.002091 7 8 9 10 11 1 C -0.022342 -0.024730 -0.002748 0.001494 -0.002748 2 H -0.002309 0.001494 0.000025 -0.000046 0.000025 3 H -0.002587 -0.002761 -0.000052 0.000025 0.000562 4 H 0.002091 -0.002736 0.000561 0.000025 -0.000052 5 C 0.388119 0.360672 -0.021085 -0.020321 -0.021084 6 H -0.023436 -0.022340 -0.002597 -0.002299 0.002091 7 H 0.610480 -0.022342 0.002092 -0.002295 -0.002602 8 C -0.022342 4.790587 0.387688 0.386755 0.387690 9 H 0.002092 0.387688 0.601190 -0.021505 -0.021663 10 H -0.002295 0.386755 -0.021505 0.601539 -0.021505 11 H -0.002602 0.387690 -0.021663 -0.021505 0.601192 Mulliken charges: 1 1 C -0.239977 2 H 0.078133 3 H 0.078095 4 H 0.078093 5 C -0.138952 6 H 0.075134 7 H 0.075131 8 C -0.239977 9 H 0.078095 10 H 0.078133 11 H 0.078093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005656 5 C 0.011313 8 C -0.005657 Electronic spatial extent (au): = 1435.0425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0118 Y= -0.0084 Z= 0.0145 Tot= 0.0205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0207 YY= -20.4623 ZZ= -20.1594 XY= 0.1204 XZ= -0.1763 YZ= -0.2135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1934 YY= -0.2482 ZZ= 0.0547 XY= 0.1204 XZ= -0.1763 YZ= -0.2135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 198.5170 YYY= -71.3774 ZZZ= -52.1254 XYY= 68.7670 XXY= -23.5709 XXZ= -16.2773 XZZ= 67.1513 YZZ= -22.7345 YYZ= -18.1184 XYZ= 0.7888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1355.6087 YYYY= -312.3211 ZZZZ= -172.6056 XXXY= 233.0225 XXXZ= 162.5162 YYYX= 242.1787 YYYZ= -89.2653 ZZZX= 168.2246 ZZZY= -86.1633 XXYY= -289.6296 XXZZ= -260.7229 YYZZ= -78.6096 XXYZ= -31.5928 YYXZ= 59.1526 ZZXY= 77.6669 N-N= 8.332074442870D+01 E-N=-4.378960131507D+02 KE= 1.158994589313D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 19 13:58:15 2019, MaxMem= 33554432 cpu: 0.1 (Enter /home/ybyygu/gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 19 13:58:15 2019, MaxMem= 33554432 cpu: 0.1 (Enter /home/ybyygu/gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Apr 19 13:58:15 2019, MaxMem= 33554432 cpu: 0.0 (Enter /home/ybyygu/gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Apr 19 13:58:16 2019, MaxMem= 33554432 cpu: 0.9 (Enter /home/ybyygu/gaussian/g09/l716.exe) Dipole = 4.62871432D-03-3.30050130D-03 5.71484730D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009444468 0.004832566 0.018216795 2 1 0.006487992 -0.024722789 -0.003668021 3 1 0.006740141 0.009601727 -0.022125344 4 1 -0.024855148 -0.001594117 -0.002807277 5 6 -0.016853245 0.011945915 -0.020735299 6 1 -0.006181515 -0.013402384 0.023267693 7 1 0.027373939 -0.001627998 0.002769659 8 6 0.009396304 -0.018190699 0.004984300 9 1 -0.024853569 0.003241749 -0.000089565 10 1 0.006500013 0.015536213 0.019563043 11 1 0.006800621 0.014379816 -0.019375984 ------------------------------------------------------------------- Cartesian Forces: Max 0.027373939 RMS 0.014677473 Z-matrix is all fixed cartesians, so copy forces. Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.692960D+00 2 -0.161159D-01 0.688814D+00 3 -0.200573D-01 -0.325498D-01 0.648021D+00 4 -0.110883D+00 0.867615D-01 0.261571D-02 0.952673D-01 5 0.924217D-01 -0.341627D+00 0.924756D-03 -0.979424D-01 0.337674D+00 6 0.588349D-02 -0.831828D-02 -0.770058D-01 -0.828555D-03 -0.292927D-03 7 -0.110886D+00 -0.411172D-01 0.764493D-01 0.903172D-02 0.319307D-02 8 -0.411172D-01 -0.139958D+00 0.108113D+00 -0.153439D-01 -0.542469D-02 9 0.829852D-01 0.117356D+00 -0.278672D+00 -0.517149D-02 -0.182833D-02 10 -0.372301D+00 0.359791D-05 0.000000D+00 0.000000D+00 0.000000D+00 11 -0.565657D-02 -0.802093D-01 0.277436D-02 0.370582D-01 0.131015D-01 12 -0.980364D-02 0.277449D-02 -0.770059D-01 -0.923590D-05 -0.326526D-05 13 -0.112622D+00 -0.263392D-01 -0.552448D-01 0.671629D-02 0.237448D-02 14 -0.274171D-01 -0.138211D+00 -0.736639D-01 -0.104867D-01 -0.370746D-02 15 -0.558644D-01 -0.718997D-01 -0.220871D+00 0.331248D-02 0.117109D-02 16 0.660979D-02 0.821434D-02 -0.744099D-02 -0.433943D-03 -0.153416D-03 17 0.824194D-02 0.123548D-01 -0.104978D-01 0.307884D-03 0.108849D-03 18 0.745836D-02 0.104856D-01 -0.909872D-02 0.000000D+00 0.000000D+00 19 0.000000D+00 0.124840D-05 0.000000D+00 0.000000D+00 0.000000D+00 20 -0.128734D-01 0.287077D-02 0.359821D-02 -0.460614D-03 -0.162845D-03 21 -0.222838D-01 0.364108D-02 0.699530D-02 0.266333D-03 0.941591D-04 22 0.712233D-02 -0.114083D-01 0.367881D-02 0.302186D-03 0.106835D-03 23 0.251666D-02 -0.403380D-02 0.130145D-02 0.106118D-03 0.375169D-04 24 0.116821D-01 -0.214890D-01 0.763731D-02 -0.184635D-03 -0.652760D-04 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.370098D-03 0.129966D-03 -0.226130D-03 0.000000D+00 0.000000D+00 28 0.302588D-03 0.106259D-03 -0.184881D-03 0.000000D+00 0.000000D+00 29 0.106259D-03 0.373148D-04 -0.649244D-04 0.000000D+00 0.000000D+00 30 -0.184722D-03 -0.648685D-04 0.112865D-03 0.000000D+00 0.000000D+00 31 -0.302120D-03 -0.106095D-03 0.184595D-03 0.000000D+00 0.000000D+00 32 -0.106453D-03 -0.373828D-04 0.650428D-04 0.000000D+00 0.000000D+00 33 -0.185376D-03 -0.650981D-04 0.113265D-03 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.596260D-01 7 -0.158735D-01 0.952709D-01 8 0.284230D-01 0.482555D-01 0.129390D+00 9 0.992946D-02 -0.852389D-01 -0.120543D+00 0.267907D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.372301D+00 11 -0.979610D-05 -0.185370D-01 0.360726D-02 -0.548518D-02 -0.383896D-05 12 0.434509D-03 0.320885D-01 -0.549210D-02 0.992947D-02 0.000000D+00 13 0.107373D-01 0.645114D-02 0.829944D-02 0.742535D-02 0.000000D+00 14 -0.198306D-01 0.815897D-02 0.124186D-01 0.105008D-01 0.000000D+00 15 0.706553D-02 -0.734425D-02 -0.105581D-01 -0.909400D-02 0.000000D+00 16 0.265734D-03 0.433937D-03 -0.306848D-03 0.000000D+00 0.000000D+00 17 -0.188539D-03 -0.307880D-03 0.217710D-03 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.282066D-03 0.460608D-03 -0.325708D-03 0.000000D+00 0.000000D+00 21 -0.163094D-03 -0.266329D-03 0.188328D-03 0.000000D+00 0.000000D+00 22 -0.185049D-03 -0.302182D-03 0.213680D-03 0.000000D+00 0.000000D+00 23 -0.649833D-04 -0.106116D-03 0.750376D-04 0.000000D+00 0.000000D+00 24 0.113065D-03 0.184633D-03 -0.130559D-03 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.606407D-01 12 -0.878812D-03 0.596260D-01 13 -0.130016D-01 -0.221943D-01 0.681025D+00 14 0.281033D-02 0.362824D-02 0.365493D-02 0.606114D+00 15 0.368544D-02 0.696621D-02 -0.652141D-02 -0.401006D-01 0.652572D+00 16 0.460264D-03 -0.265733D-03 -0.110037D+00 -0.408587D-01 0.709406D-01 17 -0.326559D-03 0.188539D-03 -0.465161D-01 -0.141480D+00 0.116220D+00 18 0.000000D+00 0.000000D+00 0.807542D-01 0.116210D+00 -0.276260D+00 19 0.103765D-05 0.000000D+00 -0.372282D+00 0.469831D-03 -0.263526D-03 20 0.488553D-03 -0.282066D-03 0.612730D-02 -0.761401D-01 0.278230D-02 21 -0.282487D-03 0.163094D-03 -0.100771D-01 0.279278D-02 -0.793554D-01 22 -0.320515D-03 0.185049D-03 -0.112433D+00 0.618418D-01 -0.425508D-02 23 -0.112554D-03 0.649833D-04 0.607638D-01 -0.263435D+00 -0.131338D-02 24 0.195835D-03 -0.113065D-03 -0.487461D-02 0.450832D-03 -0.958356D-01 25 0.000000D+00 0.000000D+00 0.408502D-04 0.143686D-04 0.000000D+00 26 0.000000D+00 0.000000D+00 0.257362D-01 0.905298D-02 0.281878D-04 27 0.000000D+00 0.000000D+00 0.148162D-03 0.527780D-04 0.682146D-03 28 0.000000D+00 0.000000D+00 0.668551D-02 0.236206D-02 0.107042D-01 29 0.000000D+00 0.000000D+00 -0.104761D-01 -0.370429D-02 -0.198554D-01 30 0.000000D+00 0.000000D+00 0.331926D-02 0.117445D-02 0.709314D-02 31 0.000000D+00 0.000000D+00 0.645578D-02 0.226051D-02 -0.107078D-01 32 0.000000D+00 0.000000D+00 -0.106232D-01 -0.371760D-02 0.198399D-01 33 0.000000D+00 0.000000D+00 -0.347191D-02 -0.121446D-02 0.703794D-02 16 17 18 19 20 16 0.969029D-01 17 0.488461D-01 0.129218D+00 18 -0.847982D-01 -0.119998D+00 0.268402D+00 19 -0.588853D-04 0.108297D-04 -0.179094D-04 0.372300D+00 20 -0.185070D-01 0.361025D-02 -0.550973D-02 -0.496364D-03 0.606014D-01 21 0.321038D-01 -0.554403D-02 0.997158D-02 0.282779D-03 -0.881530D-03 22 0.658341D-02 -0.105827D-01 -0.339645D-02 0.410948D-04 0.257495D-01 23 0.230531D-02 -0.370337D-02 -0.118797D-02 0.144548D-04 0.905765D-02 24 -0.108052D-01 0.198193D-01 0.698590D-02 0.000000D+00 0.107417D-04 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 -0.532069D-03 -0.187476D-03 -0.326189D-03 0.000000D+00 0.000000D+00 28 -0.435014D-03 -0.153278D-03 -0.266688D-03 0.000000D+00 0.000000D+00 29 -0.152763D-03 -0.538265D-04 -0.936525D-04 0.000000D+00 0.000000D+00 30 0.265565D-03 0.935725D-04 0.162806D-03 0.000000D+00 0.000000D+00 31 0.434341D-03 0.153041D-03 0.266276D-03 0.000000D+00 0.000000D+00 32 0.153042D-03 0.539246D-04 0.938232D-04 0.000000D+00 0.000000D+00 33 0.266505D-03 0.939038D-04 0.163383D-03 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.616213D-01 22 -0.257101D-04 0.693049D+00 23 -0.830080D-05 0.253336D-01 0.629953D+00 24 0.767180D-03 0.391048D-02 0.145847D-02 0.706794D+00 25 0.000000D+00 -0.372282D+00 0.473392D-03 -0.367829D-03 0.372300D+00 26 0.000000D+00 0.117937D-01 -0.754229D-01 0.115801D-04 -0.499386D-03 27 0.651647D-03 -0.373754D-03 -0.274545D-05 -0.818117D-01 0.394013D-03 28 0.532779D-03 -0.110849D+00 -0.456011D-01 -0.737972D-01 0.110767D-04 29 0.187095D-03 -0.512512D-01 -0.146329D+00 -0.121066D+00 -0.121676D-05 30 -0.325248D-03 -0.770474D-01 -0.111811D+00 -0.272338D+00 -0.381505D-05 31 -0.531955D-03 -0.111232D+00 -0.458062D-01 0.742530D-01 -0.701163D-04 32 -0.187436D-03 -0.514764D-01 -0.146086D+00 0.120804D+00 0.127697D-04 33 -0.326399D-03 0.775091D-01 0.111563D+00 -0.272199D+00 -0.214252D-04 26 27 28 29 30 26 0.591194D-01 27 0.000000D+00 0.611486D-01 28 -0.185389D-01 -0.320919D-01 0.952145D-01 29 0.363102D-02 0.553314D-02 0.496358D-01 0.128851D+00 30 0.546503D-02 0.989443D-02 0.843556D-01 0.120252D+00 0.268502D+00 31 -0.184915D-01 0.320860D-01 0.907064D-02 0.121394D-01 -0.107048D-01 32 0.361949D-02 -0.552650D-02 0.121889D-01 0.175678D-01 -0.151092D-01 33 -0.550527D-02 0.998713D-02 0.107481D-01 0.151079D-01 -0.131020D-01 31 32 33 31 0.956427D-01 32 0.498512D-01 0.128600D+00 33 -0.848453D-01 -0.119980D+00 0.268325D+00 Leave Link 716 at Fri Apr 19 13:58:16 2019, MaxMem= 33554432 cpu: 0.0 (Enter /home/ybyygu/gaussian/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 -- first step. ITU= 0 Eigenvalues --- 0.00211 0.00292 0.01377 0.03446 0.05038 Eigenvalues --- 0.05083 0.05245 0.05883 0.07363 0.08482 Eigenvalues --- 0.10777 0.13334 0.13838 0.13918 0.14364 Eigenvalues --- 0.18213 0.19622 0.28216 0.42132 0.59648 Eigenvalues --- 0.78152 0.86286 0.88868 0.92204 0.99508 Eigenvalues --- 1.02256 1.07972 Quadratic step=4.248D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.433D-02. Angle between NR and scaled steps= 15.68 degrees. Angle between quadratic step and forces= 50.73 degrees. Linear search not attempted -- first point. TrRot= 0.000626 -0.000469 0.000753 -0.011400 0.000006 0.011398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -6.57760 0.00944 0.00000 0.00431 0.00494 -6.57266 Y1 0.31894 0.00483 0.00000 -0.05062 -0.05108 0.26786 Z1 0.08611 0.01822 0.00000 -0.02180 -0.02101 0.06510 X2 -5.90362 0.00649 0.00000 0.01209 0.01271 -5.89091 Y2 -1.58743 -0.02472 0.00000 -0.11580 -0.11626 -1.70369 Z2 0.08611 -0.00367 0.00000 -0.04714 -0.04636 0.03975 X3 -5.90358 0.00674 0.00000 0.00659 0.00721 -5.89638 Y3 1.27212 0.00960 0.00000 -0.04026 -0.04072 1.23140 Z3 -1.56486 -0.02213 0.00000 -0.09380 -0.09301 -1.65786 X4 -8.59960 -0.02486 0.00000 -0.06016 -0.05953 -8.65913 Y4 0.31897 -0.00159 0.00000 -0.06445 -0.06490 0.25407 Z4 0.08611 -0.00281 0.00000 -0.05287 -0.05207 0.03404 X5 -5.60752 -0.01685 0.00000 -0.00398 -0.00333 -5.61085 Y5 1.69080 0.01195 0.00000 0.00286 0.00240 1.69320 Z5 2.46226 -0.02074 0.00000 -0.00501 -0.00422 2.45804 X6 -6.28455 -0.00618 0.00000 0.00313 0.00378 -6.28077 Y6 0.73976 -0.01340 0.00000 -0.03592 -0.03638 0.70338 Z6 4.11322 0.02327 0.00000 0.06244 0.06323 4.17645 X7 -3.58552 0.02737 0.00000 0.06692 0.06756 -3.51795 Y7 1.68757 -0.00163 0.00000 -0.01362 -0.01408 1.67349 Z7 2.46411 0.00277 0.00000 0.02331 0.02408 2.48819 X8 -6.57320 0.00940 0.00000 0.00452 0.00517 -6.56803 Y8 4.43609 -0.01819 0.00000 0.04429 0.04384 4.47992 Z8 2.45960 0.00498 0.00000 0.03282 0.03362 2.49322 X9 -8.59520 -0.02485 0.00000 -0.05989 -0.05924 -8.65445 Y9 4.43931 0.00324 0.00000 0.07800 0.07755 4.51686 Z9 2.45704 -0.00009 0.00000 0.02827 0.02908 2.48612 X10 -5.89977 0.00650 0.00000 0.01192 0.01259 -5.88718 Y10 5.38906 0.01554 0.00000 0.09866 0.09820 5.48725 Z10 4.11091 0.01956 0.00000 0.07683 0.07762 4.18853 X11 -5.89559 0.00680 0.00000 0.00750 0.00815 -5.88744 Y11 5.38733 0.01438 0.00000 0.10188 0.10142 5.48875 Z11 0.80899 -0.01938 0.00000 -0.01176 -0.01097 0.79802 Item Value Threshold Converged? Maximum Force 0.027374 0.000450 NO RMS Force 0.014677 0.000300 NO Maximum Displacement 0.116256 0.001800 NO RMS Displacement 0.052278 0.001200 NO Predicted change in Energy=-8.659949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 19 13:58:16 2019, MaxMem= 33554432 cpu: 0.0 (Enter /home/ybyygu/gaussian/g09/l9999.exe) Test job not archived. 1\1\GINC-ARCHTOWER\Force\RB3LYP\STO-3G\C3H8\YBYYGU\19-Apr-2019\0\\#p f orce B3LYP/STO-3G nosymm geom=connectivity fchk=all test\\Title Card R equired\\0,1\C,-3.48071446,0.16877637,0.04556497\H,-3.12406003,-0.8400 3363,0.04556497\H,-3.12404162,0.67317456,-0.82808654\H,-4.55071446,0.1 6878955,0.04556497\C,-2.96737224,0.89473264,1.30296994\H,-3.32564135,0 .39146421,2.17661983\H,-1.89737405,0.89302596,1.30394869\C,-3.47838792 ,2.34747522,1.30156304\H,-4.5483857,2.34918139,1.3002081\H,-3.12202242 ,2.85176548,2.17540225\H,-3.11981182,2.85085146,0.42810123\\Version=ES 64L-G09RevD.01\HF=-117.7266856\RMSD=2.913e-09\RMSF=1.468e-02\Dipole=0. 0046287,-0.0033005,0.0057148\Quadrupole=0.1438175,-0.1845061,0.0406886 ,0.089481,-0.1310461,-0.158725\PG=C01 [X(C3H8)]\\@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 19 13:58:16 2019.