Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2430235.cx1/Gau-27379.inp -scrdir=/tmp/pbs.2430235.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 27380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 23-Mar-2009 ****************************************** %chk=/work/alasoro/20march/aurelie_irc_ts1_dftuccpvdz_tschk8 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- #p irc=(forward,maxpoints=60,rcfc) geom=check guess=read ub3lyp/cc-pvd z nosymm ---------------------------------------------------------------------- 1/10=5,14=-1,18=40,22=1,26=3,29=120002,38=1,42=60/1,15; 2/15=1,29=3,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1,7=2/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,22=1,42=60/15(3); 2/15=1,29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/15=1,29=3/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=2,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,22=1,42=60/15(-5); 2/15=1,29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Mar 23 09:27:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ----------------------- IRC ts1 checked article ----------------------- Redundant internal coordinates taken from checkpoint file: /work/alasoro/20march/aurelie_irc_ts1_dftuccpvdz_tschk8.chk Charge = 0 Multiplicity = 1 C,0,0.0045378619,0.0004524265,0.0027801432 C,0,0.0043909739,0.0003169719,1.4924289062 C,0,1.3315025722,0.0006706334,-0.6741379003 H,0,-0.5939986444,-0.8673685605,-0.3639635746 H,0,-0.5941839507,0.8681942989,-0.3638466168 H,0,0.9357455305,0.0010288119,2.0638610308 H,0,-0.9406704995,-0.0002915094,2.0393440593 H,0,1.3893472826,0.0012322046,-1.7645100935 H,0,2.2636936619,0.0000400648,-0.1040712389 Recover connectivity data from disk. 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 IAtWgt= 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 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 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Mon Mar 23 09:27:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Cartesian force constants read from checkpoint file: /work/alasoro/20march/aurelie_irc_ts1_dftuccpvdz_tschk8.chk ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0045 D2E/DX2 = 0.4804 ! ! Y1 0.0005 D2E/DX2 = 0.4206 ! ! Z1 0.0028 D2E/DX2 = 0.4881 ! ! X2 0.0044 D2E/DX2 = 0.631 ! ! Y2 0.0003 D2E/DX2 = 0.0437 ! ! Z2 1.4924 D2E/DX2 = 0.5476 ! ! X3 1.3315 D2E/DX2 = 0.5665 ! ! Y3 0.0007 D2E/DX2 = 0.0437 ! ! Z3 -0.6741 D2E/DX2 = 0.6121 ! ! X4 -0.594 D2E/DX2 = 0.1166 ! ! Y4 -0.8674 D2E/DX2 = 0.1988 ! ! Z4 -0.364 D2E/DX2 = 0.0738 ! ! X5 -0.5942 D2E/DX2 = 0.1167 ! ! Y5 0.8682 D2E/DX2 = 0.1988 ! ! Z5 -0.3638 D2E/DX2 = 0.0738 ! ! X6 0.9357 D2E/DX2 = 0.2762 ! ! Y6 0.001 D2E/DX2 = 0.0014 ! ! Z6 2.0639 D2E/DX2 = 0.1327 ! ! X7 -0.9407 D2E/DX2 = 0.284 ! ! Y7 -0.0003 D2E/DX2 = 0.0043 ! ! Z7 2.0393 D2E/DX2 = 0.1265 ! ! X8 1.3893 D2E/DX2 = 0.0498 ! ! Y8 0.0012 D2E/DX2 = 0.0043 ! ! Z8 -1.7645 D2E/DX2 = 0.3607 ! ! X9 2.2637 D2E/DX2 = 0.2742 ! ! Y9 0.0 D2E/DX2 = 0.0014 ! ! Z9 -0.1041 D2E/DX2 = 0.1347 ! ------------------------------------------------------------------------ Initial trust radius is 3.000D-01. Number of steps in this run= 37 maximum allowed number of steps= 100. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:27:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004536 0.000452 0.002779 2 2 C 0 0.004393 0.000635 1.492428 3 3 C 0 1.331503 0.000353 -0.674136 4 4 H 0 -0.594526 -0.867370 -0.363103 5 5 H 0 -0.593657 0.868195 -0.364708 6 6 H 0 0.935725 0.032290 2.063858 7 7 H 0 -0.940654 -0.020829 2.039345 8 8 H 0 1.389354 0.021769 -1.764497 9 9 H 0 2.263684 -0.031221 -0.104087 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004536 0.000452 0.002779 2 6 0 0.004393 0.000635 1.492428 3 6 0 1.331503 0.000353 -0.674136 4 1 0 -0.594526 -0.867370 -0.363103 5 1 0 -0.593657 0.868195 -0.364708 6 1 0 0.935725 0.032290 2.063858 7 1 0 -0.940654 -0.020829 2.039345 8 1 0 1.389354 0.021769 -1.764497 9 1 0 2.263684 -0.031221 -0.104087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489649 0.000000 3 C 1.489649 2.540713 0.000000 4 H 1.116181 2.134276 2.135245 0.000000 5 H 1.116181 2.135247 2.134277 1.735566 0.000000 6 H 2.261896 1.093121 2.766635 3.006858 2.989260 7 H 2.245315 1.092105 3.539227 2.570641 2.586550 8 H 2.245315 3.539227 1.092105 2.586552 2.570638 9 H 2.261896 2.766636 1.093121 2.989247 3.006870 6 7 8 9 6 H 0.000000 7 H 1.877291 0.000000 8 H 3.855152 4.460938 0.000000 9 H 2.543127 3.855152 1.877291 0.000000 Interatomic angles: C2-C1-C3=117.0327 C2-C1-H4=109.1378 C3-C1-H4=109.2133 C2-H4-C3= 73.0369 C2-C1-H5=109.2135 C3-C1-H5=109.1379 C2-H5-C3= 73.0368 H4-C1-H5=102.0567 C2-H4-H5= 66.0441 C3-H5-H4= 66.044 C1-C2-H6=121.5117 C3-C1-H6= 92.7136 C3-C2-H6= 90.0427 H4-C1-H6=122.0456 H4-C2-H6=134.8571 H4-C3-H6= 74.4247 H5-C1-H6=120.6436 H5-C2-H6=132.9631 H5-C3-H6= 73.9062 H4-H5-H6= 73.732 C1-C2-H7=120.0577 C3-C1-H7=141.9203 C3-C2-H7=151.5273 H4-C1-H7= 93.6706 H4-C2-H7=100.6355 C3-H4-H7= 97.1093 H5-C1-H7= 94.611 H5-C2-H7=101.606 C3-H5-H7= 96.6614 H5-H4-H7= 70.8295 C1-H7-H6= 65.8466 H6-C2-H7=118.4276 C3-H6-H7= 97.4543 H4-H7-H6= 83.5083 H5-H7-H6= 82.4334 C2-C1-H8=141.9203 C1-C3-H8=120.0578 C2-C3-H8=151.5273 H4-C1-H8= 94.6111 C2-H4-H8= 96.6613 H4-C3-H8=101.6062 H5-C1-H8= 93.6705 C2-H5-H8= 97.1094 H5-C3-H8=100.6353 H4-H5-H8= 70.8297 H6-C1-H8=117.5919 H6-C3-H8=174.5137 H6-H4-H8= 86.7964 H6-H5-H8= 87.4578 H7-C1-H8=166.8152 H7-H4-H8=119.7636 H7-H5-H8=119.7638 C2-C1-H9= 92.7136 C1-C3-H9=121.5116 C2-C3-H9= 90.0427 H4-C1-H9=120.6426 H4-C2-H9= 73.9058 H4-C3-H9=132.962 H5-C1-H9=122.0466 H5-C2-H9= 74.4251 H5-C3-H9=134.8582 H5-H4-H9= 73.7328 H6-C1-H9= 68.4116 C2-H6-H9= 89.9162 C3-H9-H6= 89.9161 H4-H9-H6= 65.2643 H5-H6-H9= 65.2643 H7-C1-H9=117.5919 H7-C2-H9=174.5135 H7-H4-H9= 87.4581 H7-H5-H9= 86.7962 H7-H6-H9=120.6694 C1-H8-H9= 65.8466 C2-H9-H8= 97.4543 H8-C3-H9=118.4276 H4-H8-H9= 82.4329 H5-H8-H9= 83.5088 H6-H9-H8=120.6694 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3267590 9.4399648 7.9361624 Leave Link 202 at Mon Mar 23 09:27:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0590976026 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:27:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:27:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:27:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/20march/aurelie_irc_ts1_dftuccpvdz_tschk8.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9848 Leave Link 401 at Mon Mar 23 09:27:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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. Cycle 1 Pass 1 IDiag 1: E= -117.802904797033 DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802904797033 IErMin= 1 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 3.67D-04 BMatP= 3.67D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 GapD= 0.161 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.10D-04 MaxDP=6.68D-03 OVMax= 7.80D-03 Cycle 2 Pass 1 IDiag 1: E= -117.803140404431 Delta-E= -0.000235607398 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803140404431 IErMin= 2 ErrMin= 1.73D-04 ErrMax= 1.73D-04 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 3.67D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 Coeff-Com: -0.128D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.128D+00 0.113D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.06D-05 MaxDP=1.06D-03 DE=-2.36D-04 OVMax= 1.91D-03 Cycle 3 Pass 1 IDiag 1: E= -117.803153682896 Delta-E= -0.000013278465 Rises=F Damp=F DIIS: error= 5.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803153682896 IErMin= 3 ErrMin= 5.61D-05 ErrMax= 5.61D-05 EMaxC= 1.00D-01 BMatC= 7.07D-07 BMatP= 1.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-01-0.297D+00 0.128D+01 Coeff: 0.144D-01-0.297D+00 0.128D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=3.96D-04 DE=-1.33D-05 OVMax= 5.45D-04 Cycle 4 Pass 1 IDiag 1: E= -117.803154423554 Delta-E= -0.000000740658 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803154423554 IErMin= 4 ErrMin= 2.88D-05 ErrMax= 2.88D-05 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 7.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-01-0.173D+00 0.561D+00 0.601D+00 Coeff: 0.114D-01-0.173D+00 0.561D+00 0.601D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=7.58D-05 DE=-7.41D-07 OVMax= 8.59D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803154480045 Delta-E= -0.000000056491 Rises=F Damp=F DIIS: error= 5.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803154480045 IErMin= 5 ErrMin= 5.57D-06 ErrMax= 5.57D-06 EMaxC= 1.00D-01 BMatC= 8.84D-09 BMatP= 1.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04 0.120D-01-0.763D-01 0.134D+00 0.930D+00 Coeff: -0.106D-04 0.120D-01-0.763D-01 0.134D+00 0.930D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=8.97D-07 MaxDP=1.28D-05 DE=-5.65D-08 OVMax= 2.16D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803154483072 Delta-E= -0.000000003027 Rises=F Damp=F DIIS: error= 6.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803154483072 IErMin= 6 ErrMin= 6.71D-07 ErrMax= 6.71D-07 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 8.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-03 0.541D-02-0.235D-01 0.857D-02 0.145D+00 0.865D+00 Coeff: -0.244D-03 0.541D-02-0.235D-01 0.857D-02 0.145D+00 0.865D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.85D-06 DE=-3.03D-09 OVMax= 3.21D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803154483130 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803154483130 IErMin= 7 ErrMin= 3.11D-07 ErrMax= 3.11D-07 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-04 0.282D-03 0.135D-02-0.126D-01-0.611D-01 0.268D+00 Coeff-Com: 0.804D+00 Coeff: -0.734D-04 0.282D-03 0.135D-02-0.126D-01-0.611D-01 0.268D+00 Coeff: 0.804D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.66D-08 MaxDP=1.15D-06 DE=-5.75D-11 OVMax= 1.47D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803154483141 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.803154483141 IErMin= 8 ErrMin= 1.79D-07 ErrMax= 1.79D-07 EMaxC= 1.00D-01 BMatC= 6.40D-12 BMatP= 3.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-05-0.378D-03 0.275D-02-0.610D-02-0.393D-01 0.282D-01 Coeff-Com: 0.344D+00 0.671D+00 Coeff: -0.811D-05-0.378D-03 0.275D-02-0.610D-02-0.393D-01 0.282D-01 Coeff: 0.344D+00 0.671D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=3.36D-07 DE=-1.11D-11 OVMax= 5.10D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803154483143 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.803154483143 IErMin= 9 ErrMin= 3.65D-08 ErrMax= 3.65D-08 EMaxC= 1.00D-01 BMatC= 4.37D-13 BMatP= 6.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-04-0.126D-03 0.286D-03 0.122D-02 0.409D-02-0.475D-01 Coeff-Com: -0.943D-01 0.135D+00 0.100D+01 Coeff: 0.131D-04-0.126D-03 0.286D-03 0.122D-02 0.409D-02-0.475D-01 Coeff: -0.943D-01 0.135D+00 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.60D-09 MaxDP=1.57D-07 DE=-2.07D-12 OVMax= 2.02D-07 SCF Done: E(UB+HF-LYP) = -117.803154483 A.U. after 9 cycles Convg = 0.9596D-08 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168056673415D+02 PE=-4.102476179769D+02 EE= 1.065796985497D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0525 Leave Link 502 at Mon Mar 23 09:27:48 2009, MaxMem= 157286400 cpu: 17.2 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20009 -10.19061 -10.17675 -0.77967 -0.65039 Alpha occ. eigenvalues -- -0.56781 -0.45165 -0.41936 -0.41578 -0.36362 Alpha occ. eigenvalues -- -0.35668 -0.20173 Alpha virt. eigenvalues -- -0.04618 0.07163 0.09404 0.10988 0.13086 Alpha virt. eigenvalues -- 0.13950 0.16016 0.22536 0.29852 0.40571 Alpha virt. eigenvalues -- 0.42843 0.48332 0.48541 0.50852 0.53805 Alpha virt. eigenvalues -- 0.56119 0.56961 0.63831 0.64457 0.66264 Alpha virt. eigenvalues -- 0.66294 0.68087 0.70076 0.85710 0.86817 Alpha virt. eigenvalues -- 0.91224 0.94677 0.97170 1.01720 1.27244 Alpha virt. eigenvalues -- 1.30750 1.35616 1.38639 1.41168 1.45209 Alpha virt. eigenvalues -- 1.46442 1.48921 1.57910 1.58103 1.65083 Alpha virt. eigenvalues -- 1.66477 1.69479 1.72497 1.77587 1.79080 Alpha virt. eigenvalues -- 1.86792 1.87220 1.97233 2.02812 2.05722 Alpha virt. eigenvalues -- 2.16120 2.17258 2.21154 2.23953 2.38261 Alpha virt. eigenvalues -- 2.49408 2.51354 2.57202 2.57943 2.81996 Beta occ. eigenvalues -- -10.20009 -10.19061 -10.17676 -0.77967 -0.65039 Beta occ. eigenvalues -- -0.56781 -0.45165 -0.41936 -0.41578 -0.36362 Beta occ. eigenvalues -- -0.35668 -0.20173 Beta virt. eigenvalues -- -0.04618 0.07164 0.09404 0.10988 0.13086 Beta virt. eigenvalues -- 0.13950 0.16016 0.22536 0.29852 0.40571 Beta virt. eigenvalues -- 0.42843 0.48332 0.48542 0.50853 0.53805 Beta virt. eigenvalues -- 0.56119 0.56961 0.63831 0.64457 0.66264 Beta virt. eigenvalues -- 0.66294 0.68087 0.70076 0.85710 0.86817 Beta virt. eigenvalues -- 0.91224 0.94677 0.97170 1.01720 1.27244 Beta virt. eigenvalues -- 1.30750 1.35616 1.38639 1.41168 1.45209 Beta virt. eigenvalues -- 1.46442 1.48921 1.57910 1.58103 1.65082 Beta virt. eigenvalues -- 1.66477 1.69479 1.72497 1.77587 1.79080 Beta virt. eigenvalues -- 1.86791 1.87220 1.97233 2.02812 2.05722 Beta virt. eigenvalues -- 2.16120 2.17258 2.21154 2.23953 2.38261 Beta virt. eigenvalues -- 2.49408 2.51354 2.57202 2.57943 2.81996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.504837 0.444173 0.444176 0.367083 0.367083 -0.034032 2 C 0.444173 4.977856 -0.052592 -0.033856 -0.035493 0.396158 3 C 0.444176 -0.052592 4.977784 -0.035487 -0.033851 -0.009943 4 H 0.367083 -0.033856 -0.035487 0.699533 -0.039424 0.005384 5 H 0.367083 -0.035493 -0.033851 -0.039424 0.699533 0.004832 6 H -0.034032 0.396158 -0.009943 0.005384 0.004832 0.651349 7 H -0.012135 0.375451 0.005442 -0.003809 -0.003097 -0.044618 8 H -0.012142 0.005442 0.375448 -0.003096 -0.003809 0.000371 9 H -0.034030 -0.009943 0.396158 0.004831 0.005384 0.004565 7 8 9 1 C -0.012135 -0.012142 -0.034030 2 C 0.375451 0.005442 -0.009943 3 C 0.005442 0.375448 0.396158 4 H -0.003809 -0.003096 0.004831 5 H -0.003097 -0.003809 0.005384 6 H -0.044618 0.000371 0.004565 7 H 0.662890 -0.000408 0.000371 8 H -0.000408 0.662912 -0.044623 9 H 0.000371 -0.044623 0.651375 Mulliken atomic charges: 1 1 C -0.035013 2 C -0.067197 3 C -0.067135 4 H 0.038841 5 H 0.038842 6 H 0.025935 7 H 0.019912 8 H 0.019904 9 H 0.025912 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042670 2 C -0.021350 3 C -0.021320 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000005 -0.039591 0.039588 -0.000068 0.000068 -0.000211 2 C -0.039591 1.122251 0.000000 -0.024551 -0.027004 0.006533 3 C 0.039588 0.000000 -1.122249 0.027003 0.024551 0.000632 4 H -0.000068 -0.024551 0.027003 -0.005136 -0.000001 -0.000212 5 H 0.000068 -0.027004 0.024551 -0.000001 0.005139 -0.000057 6 H -0.000211 0.006533 0.000632 -0.000212 -0.000057 -0.050392 7 H -0.002058 0.008516 -0.000178 0.000016 0.000118 0.003367 8 H 0.002057 0.000178 -0.008516 -0.000117 -0.000017 -0.000035 9 H 0.000211 -0.000632 -0.006534 0.000057 0.000212 0.000000 7 8 9 1 C -0.002058 0.002057 0.000211 2 C 0.008516 0.000178 -0.000632 3 C -0.000178 -0.008516 -0.006534 4 H 0.000016 -0.000117 0.000057 5 H 0.000118 -0.000017 0.000212 6 H 0.003367 -0.000035 0.000000 7 H -0.049074 0.000000 0.000035 8 H 0.000000 0.049073 -0.003367 9 H 0.000035 -0.003367 0.050393 Mulliken atomic spin densities: 1 1 C 0.000002 2 C 1.045700 3 C -1.045703 4 H -0.003008 5 H 0.003009 6 H -0.040374 7 H -0.039258 8 H 0.039256 9 H 0.040376 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 222.7158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3316 Y= 0.0000 Z= -0.2031 Tot= 0.3889 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6714 YY= -21.7382 ZZ= -20.0753 XY= 0.0071 XZ= 0.3961 YZ= -0.0117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8236 YY= -1.2433 ZZ= 0.4197 XY= 0.0071 XZ= 0.3961 YZ= -0.0117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.1969 YYY= -0.0314 ZZZ= -17.8033 XYY= -10.7467 XXY= -0.1002 XXZ= -3.4741 XZZ= -8.5401 YZZ= 0.0814 YYZ= -6.5829 XYZ= 0.0468 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.7300 YYYY= -30.4601 ZZZZ= -158.0078 XXXY= -0.2358 XXXZ= 21.6258 YYYX= -0.0360 YYYZ= 0.0225 ZZZX= 17.8627 ZZZY= -0.0021 XXYY= -27.5692 XXZZ= -44.1364 YYZZ= -35.4772 XXYZ= -0.0235 YYXZ= 7.7530 ZZXY= 0.2281 N-N= 6.905909760259D+01 E-N=-4.102476163528D+02 KE= 1.168056673415D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00061 0.00022 0.00020 2 C(13) 0.12412 69.76781 24.89489 23.27204 3 C(13) -0.12412 -69.76894 -24.89529 -23.27241 4 H(1) -0.00137 -3.05602 -1.09047 -1.01938 5 H(1) 0.00137 3.05729 1.09092 1.01980 6 H(1) -0.01311 -29.29433 -10.45294 -9.77154 7 H(1) -0.01261 -28.18146 -10.05585 -9.40032 8 H(1) 0.01261 28.18067 10.05556 9.40006 9 H(1) 0.01311 29.29387 10.45278 9.77138 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.023991 0.000000 0.023991 2 Atom -0.532903 1.083792 -0.550890 3 Atom 0.540781 -1.083819 0.543038 4 Atom -0.019660 0.000012 0.019648 5 Atom -0.019850 -0.000012 0.019861 6 Atom 0.040759 0.003355 -0.044114 7 Atom 0.039754 0.000149 -0.039903 8 Atom 0.070639 -0.000148 -0.070491 9 Atom -0.027697 -0.003353 0.031051 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000755 0.012236 -0.000460 2 Atom -0.045084 0.007919 -0.005318 3 Atom -0.025104 -0.011926 -0.037690 4 Atom -0.004312 0.010271 0.006978 5 Atom 0.004256 0.009879 -0.007010 6 Atom 0.001440 0.067070 0.001817 7 Atom 0.000541 -0.058282 -0.001671 8 Atom -0.001237 0.001982 0.001238 9 Atom 0.002269 -0.073734 0.000455 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0269 -3.616 -1.290 -1.206 0.9721 0.0233 -0.2333 1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0172 0.9995 0.0280 Bcc 0.0269 3.616 1.290 1.206 0.2338 -0.0232 0.9720 Baa -0.5540 -74.336 -26.525 -24.796 -0.3652 -0.0070 0.9309 2 C(13) Bbb -0.5311 -71.270 -25.431 -23.773 0.9305 0.0272 0.3652 Bcc 1.0851 145.606 51.956 48.569 -0.0279 0.9996 -0.0034 Baa -1.0851 -145.608 -51.957 -48.570 0.0156 0.9996 0.0233 3 C(13) Bbb 0.5311 71.271 25.431 23.774 0.7481 -0.0271 0.6630 Bcc 0.5540 74.337 26.525 24.796 -0.6634 -0.0071 0.7483 Baa -0.0237 -12.631 -4.507 -4.213 0.9333 0.2468 -0.2610 4 H(1) Bbb 0.0001 0.031 0.011 0.010 -0.2978 0.9379 -0.1779 Bcc 0.0236 12.600 4.496 4.203 0.2009 0.2438 0.9488 Baa -0.0236 -12.601 -4.496 -4.203 0.9365 -0.2437 -0.2521 5 H(1) Bbb -0.0001 -0.030 -0.011 -0.010 0.2937 0.9379 0.1844 Bcc 0.0237 12.631 4.507 4.213 0.1915 -0.2467 0.9500 Baa -0.0811 -43.247 -15.432 -14.426 -0.4822 -0.0106 0.8760 6 H(1) Bbb 0.0033 1.762 0.629 0.588 -0.0303 0.9995 -0.0046 Bcc 0.0778 41.485 14.803 13.838 0.8755 0.0287 0.4823 Baa -0.0707 -37.715 -13.458 -12.580 0.4666 0.0173 0.8843 7 H(1) Bbb 0.0001 0.079 0.028 0.026 -0.0239 0.9997 -0.0069 Bcc 0.0705 37.636 13.430 12.554 0.8842 0.0179 -0.4669 Baa -0.0705 -37.637 -13.430 -12.554 -0.0142 -0.0178 0.9997 8 H(1) Bbb -0.0001 -0.078 -0.028 -0.026 0.0170 0.9997 0.0181 Bcc 0.0707 37.716 13.458 12.581 0.9998 -0.0172 0.0139 Baa -0.0778 -41.486 -14.803 -13.838 0.8274 -0.0287 0.5608 9 H(1) Bbb -0.0033 -1.762 -0.629 -0.588 0.0178 0.9995 0.0249 Bcc 0.0811 43.248 15.432 14.426 -0.5613 -0.0106 0.8275 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 23 09:27:50 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:27:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:27:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:28:00 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30468156D-01-1.03349821D-05-7.99117859D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027377 -0.000002708 -0.000012018 2 6 0.000124600 0.000005078 0.000150116 3 6 0.000211625 -0.000003599 0.000042322 4 1 -0.000004345 -0.000007640 0.000005689 5 1 -0.000003294 0.000009018 0.000004319 6 1 -0.000271630 0.000023527 -0.000106645 7 1 0.000129469 -0.000014536 -0.000046178 8 1 0.000017502 0.000013457 0.000138432 9 1 -0.000231305 -0.000022597 -0.000176035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271630 RMS 0.000104574 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000027( 1) -0.000003( 10) -0.000012( 19) 2 C 0.000125( 2) 0.000005( 11) 0.000150( 20) 3 C 0.000212( 3) -0.000004( 12) 0.000042( 21) 4 H -0.000004( 4) -0.000008( 13) 0.000006( 22) 5 H -0.000003( 5) 0.000009( 14) 0.000004( 23) 6 H -0.000272( 6) 0.000024( 15) -0.000107( 24) 7 H 0.000129( 7) -0.000015( 16) -0.000046( 25) 8 H 0.000018( 8) 0.000013( 17) 0.000138( 26) 9 H -0.000231( 9) -0.000023( 18) -0.000176( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000271630 RMS 0.000104574 Leave Link 716 at Mon Mar 23 09:28:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 1 Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48042 Y1 0.00001 0.42059 Z1 -0.00757 -0.00001 0.48814 X2 -0.07793 -0.00002 -0.00128 0.63100 Y2 -0.00003 -0.03830 0.00001 0.00041 0.04369 Z2 0.00702 0.00001 -0.23746 0.00209 -0.00001 X3 -0.20220 -0.00001 0.07040 -0.00427 0.00000 Y3 -0.00001 -0.03830 0.00004 -0.00001 0.00176 Z3 0.06210 0.00003 -0.11318 0.03392 0.00001 X4 -0.09969 -0.10220 -0.03704 0.00012 -0.00075 Y4 -0.09764 -0.17598 -0.05984 0.00145 0.00287 Z4 -0.03702 -0.06262 -0.06195 -0.01706 -0.01894 X5 -0.09973 0.10222 -0.03702 0.00012 0.00074 Y5 0.09767 -0.17596 0.05980 -0.00145 0.00287 Z5 -0.03703 0.06260 -0.06193 -0.01705 0.01894 X6 0.00339 0.00000 0.00470 -0.26854 -0.00020 Y6 0.00001 0.00570 0.00001 -0.00020 -0.00562 Z6 -0.02121 -0.00002 -0.00750 -0.12805 -0.00010 X7 0.00365 0.00000 -0.00528 -0.27655 -0.00018 Y7 0.00000 -0.00173 0.00000 -0.00017 -0.00775 Z7 0.02668 0.00001 -0.00678 0.12358 0.00008 X8 0.00403 -0.00001 0.02648 -0.00550 0.00000 Y8 0.00000 -0.00173 0.00000 0.00000 0.00094 Z8 -0.00548 0.00000 -0.00716 0.00283 0.00000 X9 -0.01194 0.00002 -0.01340 0.00154 0.00000 Y9 -0.00001 0.00570 -0.00001 0.00000 -0.00045 Z9 0.01251 -0.00001 0.00782 0.00103 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.54761 X3 0.00373 0.56652 Y3 0.00000 -0.00014 0.04369 Z3 -0.02347 0.03498 -0.00035 0.61209 X4 -0.00336 -0.02250 -0.01721 -0.00552 0.11662 Y4 -0.00189 -0.00104 0.00286 0.00215 0.10777 Z4 -0.01797 0.00817 0.00794 0.00465 0.04204 X5 -0.00337 -0.02250 0.01721 -0.00553 0.00713 Y5 0.00190 0.00102 0.00287 -0.00215 0.01173 Z5 -0.01797 0.00817 -0.00794 0.00465 0.00277 X6 -0.13015 0.00146 0.00000 0.00107 0.00006 Y6 -0.00010 0.00000 -0.00045 0.00000 -0.00016 Z6 -0.12956 -0.00244 0.00000 0.00226 -0.00073 X7 0.12646 0.00046 0.00000 -0.00021 0.00038 Y7 0.00008 0.00000 0.00094 0.00000 0.00047 Z7 -0.12392 -0.00299 0.00000 -0.00542 -0.00026 X8 0.00006 -0.05422 0.00001 0.01020 0.00074 Y8 0.00000 0.00000 -0.00775 0.00017 0.00085 Z8 0.00054 0.01307 0.00018 -0.34624 0.00029 X9 -0.00248 -0.26275 0.00015 -0.13101 -0.00286 Y9 0.00000 0.00016 -0.00562 0.00012 -0.00051 Z9 0.00218 -0.13310 0.00012 -0.13535 0.00180 Y4 Z4 X5 Y5 Z5 Y4 0.19880 Z4 0.06603 0.07377 X5 -0.01172 0.00277 0.11667 Y5 -0.02683 0.00718 -0.10779 0.19878 Z5 -0.00719 0.00431 0.04204 -0.06601 0.07375 X6 0.00081 0.00032 0.00005 -0.00081 0.00032 Y6 -0.00151 -0.00050 0.00016 -0.00151 0.00050 Z6 0.00046 -0.00341 -0.00073 -0.00046 -0.00341 X7 0.00003 0.00047 0.00037 -0.00003 0.00047 Y7 0.00065 0.00071 -0.00047 0.00065 -0.00071 Z7 -0.00051 0.00073 -0.00026 0.00051 0.00072 X8 -0.00044 -0.00045 0.00074 0.00044 -0.00045 Y8 0.00065 0.00010 -0.00085 0.00065 -0.00010 Z8 0.00026 0.00036 0.00029 -0.00026 0.00036 X9 0.00078 0.00076 -0.00286 -0.00078 0.00076 Y9 -0.00151 0.00009 0.00051 -0.00151 -0.00009 Z9 0.00051 -0.00049 0.00181 -0.00051 -0.00049 X6 Y6 Z6 X7 Y7 X6 0.27619 Y6 0.00021 0.00140 Z6 0.13824 0.00011 0.13265 X7 -0.01301 -0.00001 0.01326 0.28400 Y7 -0.00001 0.00218 0.00001 0.00018 0.00433 Z7 -0.01382 -0.00001 0.00872 -0.13490 -0.00009 X8 0.00015 0.00000 0.00033 0.00028 0.00000 Y8 0.00000 -0.00032 0.00000 0.00000 0.00106 Z8 0.00002 0.00000 0.00031 -0.00016 0.00000 X9 0.00026 0.00000 0.00133 0.00042 0.00000 Y9 0.00000 0.00012 0.00000 0.00000 -0.00032 Z9 -0.00069 0.00000 -0.00007 -0.00012 0.00000 Z7 X8 Y8 Z8 X9 Z7 0.12645 X8 0.00177 0.04977 Y8 0.00000 0.00000 0.00433 Z8 -0.00055 -0.01545 -0.00019 0.36067 X9 0.00020 0.00401 0.00000 0.00458 0.27419 Y9 0.00000 0.00001 0.00218 0.00000 -0.00016 Z9 0.00004 -0.02250 0.00001 -0.00830 0.13927 Y9 Z9 Y9 0.00140 Z9 -0.00012 0.13466 ANGLE THETA= 94.80663 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00857 0.00001 0.00000 0.00047 0.00047 0.00905 Y1 0.00085 0.00000 0.00000 -0.00005 -0.00005 0.00080 Z1 0.00525 0.00000 0.00000 -0.00030 -0.00030 0.00495 X2 0.00830 0.00004 0.00000 -0.00122 -0.00122 0.00708 Y2 0.00120 0.00000 0.00000 0.00027 0.00027 0.00147 Z2 2.82028 0.00004 0.00000 -0.00033 -0.00033 2.81995 X3 2.51618 0.00006 0.00000 0.00087 0.00087 2.51705 Y3 0.00067 0.00000 0.00000 -0.00026 -0.00026 0.00041 Z3 -1.27393 0.00001 0.00000 0.00066 0.00066 -1.27327 X4 -1.12349 0.00000 0.00000 0.00061 0.00061 -1.12288 Y4 -1.63909 -0.00001 0.00000 -0.00005 -0.00005 -1.63914 Z4 -0.68617 0.00001 0.00000 -0.00057 -0.00057 -0.68673 X5 -1.12185 0.00000 0.00000 0.00079 0.00079 -1.12106 Y5 1.64065 0.00001 0.00000 -0.00002 -0.00002 1.64063 Z5 -0.68920 0.00000 0.00000 -0.00085 -0.00085 -0.69005 X6 1.76826 -0.00027 0.00000 -0.00308 -0.00308 1.76519 Y6 0.06102 0.00000 0.00000 0.00044 0.00044 0.06146 Z6 3.90013 -0.00011 0.00000 0.00119 0.00119 3.90132 X7 -1.77758 0.00013 0.00000 -0.00158 -0.00158 -1.77916 Y7 -0.03936 0.00000 0.00000 0.00056 0.00056 -0.03880 Z7 3.85380 -0.00005 0.00000 -0.00167 -0.00167 3.85213 X8 2.62550 0.00002 0.00000 0.00169 0.00169 2.62719 Y8 0.04114 0.00000 0.00000 -0.00103 -0.00103 0.04011 Z8 -3.33442 0.00014 0.00000 0.00108 0.00108 -3.33334 X9 4.27774 -0.00023 0.00000 0.00007 0.00007 4.27781 Y9 -0.05900 0.00000 0.00000 0.00055 0.00055 -0.05845 Z9 -0.19670 -0.00018 0.00000 0.00045 0.00045 -0.19625 Item Value Threshold Pt 1 Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.003078 0.001800 NO RMS Displacement 0.001011 0.001200 YES Predicted change in energy=-3.173519D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:28:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004787 0.000426 0.002620 2 2 C 0 0.003747 0.000777 1.492252 3 3 C 0 1.331965 0.000218 -0.673785 4 4 H 0 -0.594204 -0.867397 -0.363403 5 5 H 0 -0.593241 0.868184 -0.365158 6 6 H 0 0.934097 0.032523 2.064488 7 7 H 0 -0.941492 -0.020533 2.038461 8 8 H 0 1.390250 0.021224 -1.763928 9 9 H 0 2.263721 -0.030932 -0.103851 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004787 0.000426 0.002620 2 6 0 0.003747 0.000777 1.492252 3 6 0 1.331965 0.000218 -0.673785 4 1 0 -0.594204 -0.867397 -0.363403 5 1 0 -0.593241 0.868184 -0.365158 6 1 0 0.934097 0.032523 2.064488 7 1 0 -0.941492 -0.020533 2.038461 8 1 0 1.390250 0.021224 -1.763928 9 1 0 2.263721 -0.030932 -0.103851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489632 0.000000 3 C 1.489606 2.540842 0.000000 4 H 1.116189 2.134180 2.135233 0.000000 5 H 1.116200 2.135126 2.134253 1.735582 0.000000 6 H 2.261845 1.092708 2.767215 3.006694 2.989025 7 H 2.245112 1.091914 3.539112 2.570357 2.586210 8 H 2.245135 3.539141 1.091902 2.586344 2.570629 9 H 2.261660 2.766954 1.092687 2.989110 3.006481 6 7 8 9 6 H 0.000000 7 H 1.876520 0.000000 8 H 3.855511 4.460597 0.000000 9 H 2.544331 3.855256 1.876573 0.000000 Interatomic angles: C2-C1-C3=117.0459 C2-C1-H4=109.1311 C3-C1-H4=109.2149 C2-H4-C3= 73.0433 C2-C1-H5=109.2041 C3-C1-H5=109.1379 C2-H5-C3= 73.044 H4-C1-H5=102.0563 C2-H4-H5= 66.0418 C3-H5-H4= 66.0439 C1-C2-H6=121.5403 C3-C1-H6= 92.7441 C3-C2-H6= 90.0783 H4-C1-H6=122.0357 H4-C2-H6=134.8868 H4-C3-H6= 74.4071 H5-C1-H6=120.6276 H5-C2-H6=132.9864 H5-C3-H6= 73.8867 H4-H5-H6= 73.7329 C1-C2-H7=120.0549 C3-C1-H7=141.9321 C3-C2-H7=151.5176 H4-C1-H7= 93.6644 H4-C2-H7=100.63 C3-H4-H7= 97.1138 H5-C1-H7= 94.6011 H5-C2-H7=101.5983 C3-H5-H7= 96.6678 H5-H4-H7= 70.8251 C1-H7-H6= 65.8604 H6-C2-H7=118.4017 C3-H6-H7= 97.4496 H4-H7-H6= 83.525 H5-H7-H6= 82.4486 C2-C1-H8=141.9303 C1-C3-H8=120.0601 C2-C3-H8=151.5237 H4-C1-H8= 94.6081 C2-H4-H8= 96.6667 H4-C3-H8=101.6012 H5-C1-H8= 93.6789 C2-H5-H8= 97.1095 H5-C3-H8=100.6437 H4-H5-H8= 70.8224 H6-C1-H8=117.6192 H6-C3-H8=174.5005 H6-H4-H8= 86.8139 H6-H5-H8= 87.4734 H7-C1-H8=166.8238 H7-H4-H8=119.7673 H7-H5-H8=119.762 C2-C1-H9= 92.7384 C1-C3-H9=121.5268 C2-C3-H9= 90.0639 H4-C1-H9=120.6489 H4-C2-H9= 73.896 H4-C3-H9=132.9865 H5-C1-H9=122.032 H5-C2-H9= 74.4079 H5-C3-H9=134.8591 H5-H4-H9= 73.7231 H6-C1-H9= 68.4534 C2-H6-H9= 89.8805 C3-H9-H6= 89.8959 H4-H9-H6= 65.2494 H5-H6-H9= 65.2455 H7-C1-H9=117.6155 H7-C2-H9=174.4962 H7-H4-H9= 87.4692 H7-H5-H9= 86.8135 H7-H6-H9=120.6504 C1-H8-H9= 65.8528 C2-H9-H8= 97.4581 H8-C3-H9=118.4101 H4-H8-H9= 82.4469 H5-H8-H9= 83.5086 H6-H9-H8=120.6618 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3413563 9.4389923 7.9360987 Leave Link 202 at Mon Mar 23 09:28:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0629715957 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:28:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:28:12 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:28:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9848 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832753577608 Leave Link 401 at Mon Mar 23 09:28:17 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803122659018 DIIS: error= 5.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803122659018 IErMin= 1 ErrMin= 5.31D-05 ErrMax= 5.31D-05 EMaxC= 1.00D-01 BMatC= 7.60D-07 BMatP= 7.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.67D-06 MaxDP=1.53D-04 OVMax= 1.88D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 2 Pass 1 IDiag 1: E= -117.803154800773 Delta-E= -0.000032141755 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803154800773 IErMin= 1 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 4.39D-08 BMatP= 4.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.67D-06 MaxDP=1.53D-04 DE=-3.21D-05 OVMax= 7.35D-05 Cycle 3 Pass 1 IDiag 1: E= -117.803154808368 Delta-E= -0.000000007595 Rises=F Damp=F DIIS: error= 9.11D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803154808368 IErMin= 2 ErrMin= 9.11D-06 ErrMax= 9.11D-06 EMaxC= 1.00D-01 BMatC= 2.96D-08 BMatP= 4.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D+00 0.558D+00 Coeff: 0.442D+00 0.558D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=3.19D-05 DE=-7.59D-09 OVMax= 2.98D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803154816270 Delta-E= -0.000000007902 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803154816270 IErMin= 3 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 2.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-01 0.141D+00 0.884D+00 Coeff: -0.249D-01 0.141D+00 0.884D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=6.61D-06 DE=-7.90D-09 OVMax= 7.33D-06 Cycle 5 Pass 1 IDiag 1: E= -117.803154816629 Delta-E= -0.000000000359 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803154816629 IErMin= 4 ErrMin= 3.71D-07 ErrMax= 3.71D-07 EMaxC= 1.00D-01 BMatC= 3.18D-11 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.188D-01 0.187D+00 0.810D+00 Coeff: -0.160D-01 0.188D-01 0.187D+00 0.810D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.66D-08 MaxDP=9.88D-07 DE=-3.59D-10 OVMax= 1.92D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803154816641 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803154816641 IErMin= 5 ErrMin= 1.98D-07 ErrMax= 1.98D-07 EMaxC= 1.00D-01 BMatC= 9.90D-12 BMatP= 3.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-02-0.104D-01-0.384D-01 0.327D+00 0.726D+00 Coeff: -0.326D-02-0.104D-01-0.384D-01 0.327D+00 0.726D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=4.73D-07 DE=-1.22D-11 OVMax= 9.20D-07 Cycle 7 Pass 1 IDiag 1: E= -117.803154816645 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803154816645 IErMin= 6 ErrMin= 5.18D-08 ErrMax= 5.18D-08 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 9.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.727D-02-0.480D-01-0.385D-01 0.251D+00 0.841D+00 Coeff: 0.192D-02-0.727D-02-0.480D-01-0.385D-01 0.251D+00 0.841D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=2.24D-07 DE=-3.41D-12 OVMax= 3.97D-07 Cycle 8 Pass 1 IDiag 1: E= -117.803154816645 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.62D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803154816645 IErMin= 7 ErrMin= 4.62D-09 ErrMax= 4.62D-09 EMaxC= 1.00D-01 BMatC= 7.68D-15 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-03-0.568D-03-0.472D-02-0.119D-01 0.107D-01 0.918D-01 Coeff-Com: 0.914D+00 Coeff: 0.321D-03-0.568D-03-0.472D-02-0.119D-01 0.107D-01 0.918D-01 Coeff: 0.914D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.20D-09 MaxDP=1.71D-08 DE=-5.68D-14 OVMax= 2.95D-08 SCF Done: E(UB+HF-LYP) = -117.803154817 A.U. after 8 cycles Convg = 0.1204D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168073021194D+02 PE=-4.102564587371D+02 EE= 1.065830302053D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0524 Leave Link 502 at Mon Mar 23 09:28:34 2009, MaxMem= 157286400 cpu: 14.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:28:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:28:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:28:45 2009, MaxMem= 157286400 cpu: 4.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30332426D-01 4.84209061D-05-7.99215625D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004703 0.000000187 -0.000002242 2 6 -0.000007892 -0.000000210 -0.000002579 3 6 0.000002522 0.000000179 0.000006577 4 1 0.000000080 -0.000000045 0.000000207 5 1 0.000001126 -0.000000306 -0.000001243 6 1 -0.000004740 0.000031463 -0.000000965 7 1 -0.000002620 -0.000017878 -0.000000294 8 1 0.000000811 0.000017506 -0.000004457 9 1 0.000006010 -0.000030895 0.000004997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031463 RMS 0.000010240 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000005( 1) 0.000000( 10) -0.000002( 19) 2 C -0.000008( 2) 0.000000( 11) -0.000003( 20) 3 C 0.000003( 3) 0.000000( 12) 0.000007( 21) 4 H 0.000000( 4) 0.000000( 13) 0.000000( 22) 5 H 0.000001( 5) 0.000000( 14) -0.000001( 23) 6 H -0.000005( 6) 0.000031( 15) -0.000001( 24) 7 H -0.000003( 7) -0.000018( 16) 0.000000( 25) 8 H 0.000001( 8) 0.000018( 17) -0.000004( 26) 9 H 0.000006( 9) -0.000031( 18) 0.000005( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000031463 RMS 0.000010240 Leave Link 716 at Mon Mar 23 09:28:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 1 Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48042 Y1 0.00001 0.42059 Z1 -0.00757 -0.00001 0.48814 X2 -0.07793 -0.00002 -0.00128 0.63100 Y2 -0.00003 -0.03830 0.00001 0.00041 0.04369 Z2 0.00702 0.00001 -0.23746 0.00209 -0.00001 X3 -0.20220 -0.00001 0.07040 -0.00427 0.00000 Y3 -0.00001 -0.03830 0.00004 -0.00001 0.00176 Z3 0.06210 0.00003 -0.11318 0.03392 0.00001 X4 -0.09969 -0.10220 -0.03704 0.00012 -0.00075 Y4 -0.09764 -0.17598 -0.05984 0.00145 0.00287 Z4 -0.03702 -0.06262 -0.06195 -0.01706 -0.01894 X5 -0.09973 0.10222 -0.03702 0.00012 0.00074 Y5 0.09767 -0.17596 0.05980 -0.00145 0.00287 Z5 -0.03703 0.06260 -0.06193 -0.01705 0.01894 X6 0.00339 0.00000 0.00470 -0.26854 -0.00020 Y6 0.00001 0.00570 0.00001 -0.00020 -0.00562 Z6 -0.02121 -0.00002 -0.00750 -0.12805 -0.00010 X7 0.00365 0.00000 -0.00528 -0.27655 -0.00018 Y7 0.00000 -0.00173 0.00000 -0.00017 -0.00775 Z7 0.02668 0.00001 -0.00678 0.12358 0.00008 X8 0.00403 -0.00001 0.02648 -0.00550 0.00000 Y8 0.00000 -0.00173 0.00000 0.00000 0.00094 Z8 -0.00548 0.00000 -0.00716 0.00283 0.00000 X9 -0.01194 0.00002 -0.01340 0.00154 0.00000 Y9 -0.00001 0.00570 -0.00001 0.00000 -0.00045 Z9 0.01251 -0.00001 0.00782 0.00103 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.54761 X3 0.00373 0.56652 Y3 0.00000 -0.00014 0.04369 Z3 -0.02347 0.03498 -0.00035 0.61209 X4 -0.00336 -0.02250 -0.01721 -0.00552 0.11662 Y4 -0.00189 -0.00104 0.00286 0.00215 0.10777 Z4 -0.01797 0.00817 0.00794 0.00465 0.04204 X5 -0.00337 -0.02250 0.01721 -0.00553 0.00713 Y5 0.00190 0.00102 0.00287 -0.00215 0.01173 Z5 -0.01797 0.00817 -0.00794 0.00465 0.00277 X6 -0.13015 0.00146 0.00000 0.00107 0.00006 Y6 -0.00010 0.00000 -0.00045 0.00000 -0.00016 Z6 -0.12956 -0.00244 0.00000 0.00226 -0.00073 X7 0.12646 0.00046 0.00000 -0.00021 0.00038 Y7 0.00008 0.00000 0.00094 0.00000 0.00047 Z7 -0.12392 -0.00299 0.00000 -0.00542 -0.00026 X8 0.00006 -0.05422 0.00001 0.01020 0.00074 Y8 0.00000 0.00000 -0.00775 0.00017 0.00085 Z8 0.00054 0.01307 0.00018 -0.34624 0.00029 X9 -0.00248 -0.26275 0.00015 -0.13101 -0.00286 Y9 0.00000 0.00016 -0.00562 0.00012 -0.00051 Z9 0.00218 -0.13310 0.00012 -0.13535 0.00180 Y4 Z4 X5 Y5 Z5 Y4 0.19880 Z4 0.06603 0.07377 X5 -0.01172 0.00277 0.11667 Y5 -0.02683 0.00718 -0.10779 0.19878 Z5 -0.00719 0.00431 0.04204 -0.06601 0.07375 X6 0.00081 0.00032 0.00005 -0.00081 0.00032 Y6 -0.00151 -0.00050 0.00016 -0.00151 0.00050 Z6 0.00046 -0.00341 -0.00073 -0.00046 -0.00341 X7 0.00003 0.00047 0.00037 -0.00003 0.00047 Y7 0.00065 0.00071 -0.00047 0.00065 -0.00071 Z7 -0.00051 0.00073 -0.00026 0.00051 0.00072 X8 -0.00044 -0.00045 0.00074 0.00044 -0.00045 Y8 0.00065 0.00010 -0.00085 0.00065 -0.00010 Z8 0.00026 0.00036 0.00029 -0.00026 0.00036 X9 0.00078 0.00076 -0.00286 -0.00078 0.00076 Y9 -0.00151 0.00009 0.00051 -0.00151 -0.00009 Z9 0.00051 -0.00049 0.00181 -0.00051 -0.00049 X6 Y6 Z6 X7 Y7 X6 0.27619 Y6 0.00021 0.00140 Z6 0.13824 0.00011 0.13265 X7 -0.01301 -0.00001 0.01326 0.28400 Y7 -0.00001 0.00218 0.00001 0.00018 0.00433 Z7 -0.01382 -0.00001 0.00872 -0.13490 -0.00009 X8 0.00015 0.00000 0.00033 0.00028 0.00000 Y8 0.00000 -0.00032 0.00000 0.00000 0.00106 Z8 0.00002 0.00000 0.00031 -0.00016 0.00000 X9 0.00026 0.00000 0.00133 0.00042 0.00000 Y9 0.00000 0.00012 0.00000 0.00000 -0.00032 Z9 -0.00069 0.00000 -0.00007 -0.00012 0.00000 Z7 X8 Y8 Z8 X9 Z7 0.12645 X8 0.00177 0.04977 Y8 0.00000 0.00000 0.00433 Z8 -0.00055 -0.01545 -0.00019 0.36067 X9 0.00020 0.00401 0.00000 0.00458 0.27419 Y9 0.00000 0.00001 0.00218 0.00000 -0.00016 Z9 0.00004 -0.02250 0.00001 -0.00830 0.13927 Y9 Z9 Y9 0.00140 Z9 -0.00012 0.13466 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 166.80668 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 9 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00905 0.00000 0.00000 -0.00007 -0.00007 0.00898 Y1 0.00080 0.00000 0.00000 0.00003 0.00003 0.00083 Z1 0.00495 0.00000 0.00000 0.00009 0.00010 0.00505 X2 0.00708 0.00000 0.00001 0.00028 0.00028 0.00737 Y2 0.00147 0.00000 0.00000 -0.00028 -0.00028 0.00119 Z2 2.81995 0.00000 0.00000 0.00009 0.00009 2.82004 X3 2.51705 0.00000 0.00000 -0.00021 -0.00022 2.51683 Y3 0.00041 0.00000 0.00000 0.00026 0.00026 0.00068 Z3 -1.27327 0.00000 0.00000 -0.00019 -0.00019 -1.27346 X4 -1.12288 0.00000 0.00000 -0.00007 -0.00007 -1.12296 Y4 -1.63914 0.00000 0.00000 0.00005 0.00005 -1.63910 Z4 -0.68673 0.00000 0.00000 0.00006 0.00005 -0.68668 X5 -1.12106 0.00000 -0.00001 -0.00022 -0.00023 -1.12129 Y5 1.64063 0.00000 0.00000 0.00005 0.00005 1.64068 Z5 -0.69005 0.00000 0.00001 0.00040 0.00040 -0.68965 X6 1.76519 0.00000 0.00001 0.00042 0.00043 1.76562 Y6 0.06146 0.00000 -0.00013 -0.00007 -0.00020 0.06126 Z6 3.90132 0.00000 -0.00001 -0.00015 -0.00015 3.90116 X7 -1.77916 0.00000 0.00001 0.00041 0.00042 -1.77875 Y7 -0.03880 0.00000 0.00008 -0.00021 -0.00013 -0.03893 Z7 3.85213 0.00000 0.00001 0.00033 0.00034 3.85247 X8 2.62719 0.00000 -0.00001 -0.00045 -0.00045 2.62674 Y8 0.04011 0.00000 -0.00008 0.00031 0.00023 0.04034 Z8 -3.33334 -0.00001 0.00000 -0.00022 -0.00022 -3.33356 X9 4.27781 0.00001 0.00000 -0.00008 -0.00008 4.27773 Y9 -0.05845 0.00000 0.00012 -0.00024 -0.00012 -0.05857 Z9 -0.19625 0.00000 0.00000 -0.00036 -0.00036 -0.19661 Item Value Threshold Pt 1 Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in energy=-9.293266D-10 Optimization completed. -- Optimized point # 1 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0047 -DE/DX = 0.0 ! ! Y1 0.0004 -DE/DX = 0.0 ! ! Z1 0.0027 -DE/DX = 0.0 ! ! X2 0.0039 -DE/DX = 0.0 ! ! Y2 0.0006 -DE/DX = 0.0 ! ! Z2 1.4923 -DE/DX = 0.0 ! ! X3 1.3319 -DE/DX = 0.0 ! ! Y3 0.0004 -DE/DX = 0.0 ! ! Z3 -0.6739 -DE/DX = 0.0 ! ! X4 -0.5942 -DE/DX = 0.0 ! ! Y4 -0.8674 -DE/DX = 0.0 ! ! Z4 -0.3634 -DE/DX = 0.0 ! ! X5 -0.5934 -DE/DX = 0.0 ! ! Y5 0.8682 -DE/DX = 0.0 ! ! Z5 -0.3649 -DE/DX = 0.0 ! ! X6 0.9343 -DE/DX = 0.0 ! ! Y6 0.0324 -DE/DX = 0.0 ! ! Z6 2.0644 -DE/DX = 0.0 ! ! X7 -0.9413 -DE/DX = 0.0 ! ! Y7 -0.0206 -DE/DX = 0.0 ! ! Z7 2.0386 -DE/DX = 0.0 ! ! X8 1.39 -DE/DX = 0.0 ! ! Y8 0.0213 -DE/DX = 0.0 ! ! Z8 -1.764 -DE/DX = 0.0 ! ! X9 2.2637 -DE/DX = 0.0 ! ! Y9 -0.031 -DE/DX = 0.0 ! ! Z9 -0.104 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.80946 NET REACTION COORDINATE UP TO THIS POINT = 0.09987 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:28:50 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.005113 0.000471 0.002530 2 2 C 0 0.003376 0.000461 1.492132 3 3 C 0 1.331952 0.000513 -0.673429 4 4 H 0 -0.594203 -0.867394 -0.363134 5 5 H 0 -0.592339 0.867921 -0.365992 6 6 H 0 0.929742 0.064246 2.063348 7 7 H 0 -0.943710 -0.038817 2.038517 8 8 H 0 1.390594 0.039237 -1.768687 9 9 H 0 2.269734 -0.062414 -0.099166 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005113 0.000471 0.002530 2 6 0 0.003376 0.000461 1.492132 3 6 0 1.331952 0.000513 -0.673429 4 1 0 -0.594203 -0.867394 -0.363134 5 1 0 -0.592339 0.867921 -0.365992 6 1 0 0.929742 0.064246 2.063348 7 1 0 -0.943710 -0.038817 2.038517 8 1 0 1.390594 0.039237 -1.768687 9 1 0 2.269734 -0.062414 -0.099166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489603 0.000000 3 C 1.489101 2.540624 0.000000 4 H 1.116279 2.133609 2.135326 0.000000 5 H 1.115898 2.135413 2.133028 1.735319 0.000000 6 H 2.259641 1.090188 2.766909 3.013001 2.977300 7 H 2.246564 1.094098 3.540457 2.564493 2.593704 8 H 2.249059 3.543842 1.097510 2.595568 2.566377 9 H 2.267775 2.769939 1.101441 2.986604 3.021287 6 7 8 9 6 H 0.000000 7 H 1.876448 0.000000 8 H 3.859728 4.466527 0.000000 9 H 2.547172 3.859594 1.889582 0.000000 Interatomic angles: C2-C1-C3=117.0634 C2-C1-H4=109.0833 C3-C1-H4=109.2511 C2-H4-C3= 73.0455 C2-C1-H5=109.2462 C3-C1-H5=109.0944 C2-H5-C3= 73.0554 H4-C1-H5=102.0483 C2-H4-H5= 66.0698 C3-H5-H4= 66.0808 C1-C2-H6=121.5316 C3-C1-H6= 92.8311 C3-C2-H6= 90.1293 H4-C1-H6=122.7098 H4-C2-H6=135.84 H4-C3-H6= 74.6036 H5-C1-H6=119.8896 H5-C2-H6=132.0057 H5-C3-H6= 73.5566 H4-H5-H6= 74.2924 C1-C2-H7=120.0266 C3-C1-H7=141.9722 C3-C2-H7=151.4425 H4-C1-H7= 93.2402 H4-C2-H7=100.2065 C3-H4-H7= 97.3368 H5-C1-H7= 94.9774 H5-C2-H7=101.9844 C3-H5-H7= 96.5268 H5-H4-H7= 71.252 C1-H7-H6= 65.7551 H6-C2-H7=118.4239 C3-H6-H7= 97.5146 H4-H7-H6= 83.9192 H5-H7-H6= 81.8255 C2-C1-H8=142.0227 C1-C3-H8=120.0408 C2-C3-H8=151.4699 H4-C1-H8= 94.9428 C2-H4-H8= 96.5819 H4-C3-H8=101.9791 H5-C1-H8= 93.2297 C2-H5-H8= 97.4046 H5-C3-H8=100.2353 H4-H5-H8= 71.2663 H6-C1-H8=117.7544 H6-C3-H8=173.7386 H6-H4-H8= 86.6365 H6-H5-H8= 87.9258 H7-C1-H8=166.9555 H7-H4-H8=119.9004 H7-H5-H8=119.8999 C2-C1-H9= 92.637 C1-C3-H9=121.4641 C2-C3-H9= 90.0473 H4-C1-H9=119.9929 H4-C2-H9= 73.7627 H4-C3-H9=131.9919 H5-C1-H9=122.7791 H5-C2-H9= 74.7865 H5-C3-H9=135.74 H5-H4-H9= 74.3111 H6-C1-H9= 68.4728 C2-H6-H9= 89.9584 C3-H9-H6= 89.5356 H4-H9-H6= 65.4162 H5-H6-H9= 65.772 H7-C1-H9=117.5106 H7-C2-H9=173.9003 H7-H4-H9= 87.7553 H7-H6-H9=120.7481 C1-H8-H9= 65.7866 C2-H9-H8= 97.2206 H8-C3-H9=118.4784 H4-H8-H9= 81.8671 H5-H8-H9= 83.9119 H6-H9-H8=120.1775 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3019273 9.4342704 7.9330072 Leave Link 202 at Mon Mar 23 09:28:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0207866802 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:28:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:28:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:28:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9848 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.831908577027 Leave Link 401 at Mon Mar 23 09:29:01 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.802801725714 DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802801725714 IErMin= 1 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 3.97D-04 BMatP= 3.97D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.160 Goal= None Shift= 0.000 GapD= 0.160 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.16D-04 MaxDP=6.97D-03 OVMax= 7.76D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803041057941 Delta-E= -0.000239332227 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803041057941 IErMin= 2 ErrMin= 1.76D-04 ErrMax= 1.76D-04 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 3.97D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: -0.713D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.711D-01 0.107D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.38D-05 MaxDP=1.09D-03 DE=-2.39D-04 OVMax= 1.91D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803053054644 Delta-E= -0.000011996703 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803053054644 IErMin= 3 ErrMin= 1.26D-04 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 8.47D-06 BMatP= 1.62D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.595D-01 0.448D+00 0.611D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.594D-01 0.448D+00 0.612D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=6.76D-04 DE=-1.20D-05 OVMax= 6.27D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803055747122 Delta-E= -0.000002692478 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803055747122 IErMin= 4 ErrMin= 3.40D-05 ErrMax= 3.40D-05 EMaxC= 1.00D-01 BMatC= 8.12D-07 BMatP= 8.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-02-0.106D+00 0.162D+00 0.946D+00 Coeff: -0.257D-02-0.106D+00 0.162D+00 0.946D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=2.26D-04 DE=-2.69D-06 OVMax= 3.22D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803056155935 Delta-E= -0.000000408813 Rises=F Damp=F DIIS: error= 9.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803056155935 IErMin= 5 ErrMin= 9.48D-06 ErrMax= 9.48D-06 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 8.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-02-0.581D-01-0.260D-02 0.218D+00 0.839D+00 Coeff: 0.382D-02-0.581D-01-0.260D-02 0.218D+00 0.839D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=4.24D-05 DE=-4.09D-07 OVMax= 6.25D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803085787272 Delta-E= -0.000029631338 Rises=F Damp=F DIIS: error= 7.44D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803085787272 IErMin= 1 ErrMin= 7.44D-06 ErrMax= 7.44D-06 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=4.24D-05 DE=-2.96D-05 OVMax= 4.57D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803085792644 Delta-E= -0.000000005372 Rises=F Damp=F DIIS: error= 3.97D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803085792644 IErMin= 2 ErrMin= 3.97D-06 ErrMax= 3.97D-06 EMaxC= 1.00D-01 BMatC= 5.55D-09 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D+00 0.710D+00 Coeff: 0.290D+00 0.710D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.15D-07 MaxDP=2.13D-05 DE=-5.37D-09 OVMax= 1.83D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803085793815 Delta-E= -0.000000001171 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803085793815 IErMin= 3 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 5.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-01 0.331D+00 0.691D+00 Coeff: -0.226D-01 0.331D+00 0.691D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=6.69D-06 DE=-1.17D-09 OVMax= 6.36D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803085794232 Delta-E= -0.000000000417 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803085794232 IErMin= 4 ErrMin= 1.75D-07 ErrMax= 1.75D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.873D-01 0.212D+00 0.713D+00 Coeff: -0.118D-01 0.873D-01 0.212D+00 0.713D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=7.09D-07 DE=-4.17D-10 OVMax= 1.00D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803085794237 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.12D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803085794237 IErMin= 5 ErrMin= 6.12D-08 ErrMax= 6.12D-08 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02-0.487D-02 0.189D-03 0.207D+00 0.800D+00 Coeff: -0.153D-02-0.487D-02 0.189D-03 0.207D+00 0.800D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=2.17D-07 DE=-4.49D-12 OVMax= 2.98D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803085794238 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803085794238 IErMin= 6 ErrMin= 3.08D-08 ErrMax= 3.08D-08 EMaxC= 1.00D-01 BMatC= 4.34D-13 BMatP= 2.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.194D-01-0.424D-01-0.623D-01 0.323D+00 0.799D+00 Coeff: 0.181D-02-0.194D-01-0.424D-01-0.623D-01 0.323D+00 0.799D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.12D-09 MaxDP=1.32D-07 DE=-1.25D-12 OVMax= 2.39D-07 SCF Done: E(UB+HF-LYP) = -117.803085794 A.U. after 11 cycles Convg = 0.7118D-08 -V/T = 2.0087 S**2 = 0.9847 KE= 1.167902806443D+02 PE=-4.101600089575D+02 EE= 1.065458558388D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0528 Leave Link 502 at Mon Mar 23 09:29:19 2009, MaxMem= 157286400 cpu: 16.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:29:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:29:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:29:30 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.32002967D-01 3.44803395D-04-7.95270555D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302948 -0.000190418 0.000101669 2 6 -0.002671811 -0.000067903 -0.000162062 3 6 0.005081613 -0.000249514 -0.000650720 4 1 0.000045127 0.000016745 0.000007739 5 1 -0.000084364 0.000156085 -0.000042297 6 1 0.001439754 0.000138718 0.000920776 7 1 0.001282744 -0.000006747 -0.000738024 8 1 0.000029747 -0.000084961 0.003782676 9 1 -0.004819863 0.000287995 -0.003219757 ------------------------------------------------------------------- Cartesian Forces: Max 0.005081613 RMS 0.001792780 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000303( 1) -0.000190( 10) 0.000102( 19) 2 C -0.002672( 2) -0.000068( 11) -0.000162( 20) 3 C 0.005082( 3) -0.000250( 12) -0.000651( 21) 4 H 0.000045( 4) 0.000017( 13) 0.000008( 22) 5 H -0.000084( 5) 0.000156( 14) -0.000042( 23) 6 H 0.001440( 6) 0.000139( 15) 0.000921( 24) 7 H 0.001283( 7) -0.000007( 16) -0.000738( 25) 8 H 0.000030( 8) -0.000085( 17) 0.003783( 26) 9 H -0.004820( 9) 0.000288( 18) -0.003220( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.005081613 RMS 0.001792780 Leave Link 716 at Mon Mar 23 09:29:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48042 Y1 0.00001 0.42059 Z1 -0.00757 -0.00001 0.48814 X2 -0.07793 -0.00002 -0.00128 0.63100 Y2 -0.00003 -0.03830 0.00001 0.00041 0.04369 Z2 0.00702 0.00001 -0.23746 0.00209 -0.00001 X3 -0.20220 -0.00001 0.07040 -0.00427 0.00000 Y3 -0.00001 -0.03830 0.00004 -0.00001 0.00176 Z3 0.06210 0.00003 -0.11318 0.03392 0.00001 X4 -0.09969 -0.10220 -0.03704 0.00012 -0.00075 Y4 -0.09764 -0.17598 -0.05984 0.00145 0.00287 Z4 -0.03702 -0.06262 -0.06195 -0.01706 -0.01894 X5 -0.09973 0.10222 -0.03702 0.00012 0.00074 Y5 0.09767 -0.17596 0.05980 -0.00145 0.00287 Z5 -0.03703 0.06260 -0.06193 -0.01705 0.01894 X6 0.00339 0.00000 0.00470 -0.26854 -0.00020 Y6 0.00001 0.00570 0.00001 -0.00020 -0.00562 Z6 -0.02121 -0.00002 -0.00750 -0.12805 -0.00010 X7 0.00365 0.00000 -0.00528 -0.27655 -0.00018 Y7 0.00000 -0.00173 0.00000 -0.00017 -0.00775 Z7 0.02668 0.00001 -0.00678 0.12358 0.00008 X8 0.00403 -0.00001 0.02648 -0.00550 0.00000 Y8 0.00000 -0.00173 0.00000 0.00000 0.00094 Z8 -0.00548 0.00000 -0.00716 0.00283 0.00000 X9 -0.01194 0.00002 -0.01340 0.00154 0.00000 Y9 -0.00001 0.00570 -0.00001 0.00000 -0.00045 Z9 0.01251 -0.00001 0.00782 0.00103 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.54761 X3 0.00373 0.56652 Y3 0.00000 -0.00014 0.04369 Z3 -0.02347 0.03498 -0.00035 0.61209 X4 -0.00336 -0.02250 -0.01721 -0.00552 0.11662 Y4 -0.00189 -0.00104 0.00286 0.00215 0.10777 Z4 -0.01797 0.00817 0.00794 0.00465 0.04204 X5 -0.00337 -0.02250 0.01721 -0.00553 0.00713 Y5 0.00190 0.00102 0.00287 -0.00215 0.01173 Z5 -0.01797 0.00817 -0.00794 0.00465 0.00277 X6 -0.13015 0.00146 0.00000 0.00107 0.00006 Y6 -0.00010 0.00000 -0.00045 0.00000 -0.00016 Z6 -0.12956 -0.00244 0.00000 0.00226 -0.00073 X7 0.12646 0.00046 0.00000 -0.00021 0.00038 Y7 0.00008 0.00000 0.00094 0.00000 0.00047 Z7 -0.12392 -0.00299 0.00000 -0.00542 -0.00026 X8 0.00006 -0.05422 0.00001 0.01020 0.00074 Y8 0.00000 0.00000 -0.00775 0.00017 0.00085 Z8 0.00054 0.01307 0.00018 -0.34624 0.00029 X9 -0.00248 -0.26275 0.00015 -0.13101 -0.00286 Y9 0.00000 0.00016 -0.00562 0.00012 -0.00051 Z9 0.00218 -0.13310 0.00012 -0.13535 0.00180 Y4 Z4 X5 Y5 Z5 Y4 0.19880 Z4 0.06603 0.07377 X5 -0.01172 0.00277 0.11667 Y5 -0.02683 0.00718 -0.10779 0.19878 Z5 -0.00719 0.00431 0.04204 -0.06601 0.07375 X6 0.00081 0.00032 0.00005 -0.00081 0.00032 Y6 -0.00151 -0.00050 0.00016 -0.00151 0.00050 Z6 0.00046 -0.00341 -0.00073 -0.00046 -0.00341 X7 0.00003 0.00047 0.00037 -0.00003 0.00047 Y7 0.00065 0.00071 -0.00047 0.00065 -0.00071 Z7 -0.00051 0.00073 -0.00026 0.00051 0.00072 X8 -0.00044 -0.00045 0.00074 0.00044 -0.00045 Y8 0.00065 0.00010 -0.00085 0.00065 -0.00010 Z8 0.00026 0.00036 0.00029 -0.00026 0.00036 X9 0.00078 0.00076 -0.00286 -0.00078 0.00076 Y9 -0.00151 0.00009 0.00051 -0.00151 -0.00009 Z9 0.00051 -0.00049 0.00181 -0.00051 -0.00049 X6 Y6 Z6 X7 Y7 X6 0.27619 Y6 0.00021 0.00140 Z6 0.13824 0.00011 0.13265 X7 -0.01301 -0.00001 0.01326 0.28400 Y7 -0.00001 0.00218 0.00001 0.00018 0.00433 Z7 -0.01382 -0.00001 0.00872 -0.13490 -0.00009 X8 0.00015 0.00000 0.00033 0.00028 0.00000 Y8 0.00000 -0.00032 0.00000 0.00000 0.00106 Z8 0.00002 0.00000 0.00031 -0.00016 0.00000 X9 0.00026 0.00000 0.00133 0.00042 0.00000 Y9 0.00000 0.00012 0.00000 0.00000 -0.00032 Z9 -0.00069 0.00000 -0.00007 -0.00012 0.00000 Z7 X8 Y8 Z8 X9 Z7 0.12645 X8 0.00177 0.04977 Y8 0.00000 0.00000 0.00433 Z8 -0.00055 -0.01545 -0.00019 0.36067 X9 0.00020 0.00401 0.00000 0.00458 0.27419 Y9 0.00000 0.00001 0.00218 0.00000 -0.00016 Z9 0.00004 -0.02250 0.00001 -0.00830 0.13927 Y9 Z9 Y9 0.00140 Z9 -0.00012 0.13466 ANGLE THETA= 78.13376 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 57 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00966 -0.00005 0.00000 -0.00056 -0.00056 0.00910 Y1 0.00089 -0.00005 0.00000 -0.00131 -0.00131 -0.00042 Z1 0.00478 0.00001 0.00000 0.00002 0.00002 0.00480 X2 0.00638 -0.00084 0.00000 0.00043 0.00043 0.00681 Y2 0.00087 -0.00002 0.00000 -0.00043 -0.00043 0.00044 Z2 2.81972 -0.00007 0.00000 0.00011 0.00011 2.81983 X3 2.51702 0.00149 0.00000 0.00039 0.00039 2.51742 Y3 0.00097 -0.00007 0.00000 -0.00169 -0.00169 -0.00072 Z3 -1.27260 -0.00013 0.00000 -0.00029 -0.00029 -1.27289 X4 -1.12288 0.00005 0.00000 -0.00131 -0.00131 -1.12419 Y4 -1.63914 0.00002 0.00000 0.00057 0.00057 -1.63857 Z4 -0.68622 0.00001 0.00000 -0.00126 -0.00126 -0.68748 X5 -1.11936 -0.00005 0.00000 0.00021 0.00021 -1.11915 Y5 1.64013 0.00015 0.00000 0.00125 0.00125 1.64138 Z5 -0.69163 -0.00008 0.00000 0.00178 0.00178 -0.68985 X6 1.75696 0.00130 0.00000 0.00497 0.00497 1.76193 Y6 0.12141 0.00103 0.00000 -0.01420 -0.01420 0.10721 Z6 3.89916 0.00089 0.00000 0.00182 0.00182 3.90098 X7 -1.78335 0.00120 0.00000 0.00480 0.00480 -1.77855 Y7 -0.07335 -0.00051 0.00000 0.01777 0.01777 -0.05558 Z7 3.85224 -0.00074 0.00000 -0.00040 -0.00040 3.85184 X8 2.62784 0.00005 0.00000 0.00055 0.00055 2.62839 Y8 0.07415 0.00041 0.00000 -0.03541 -0.03541 0.03874 Z8 -3.34233 0.00364 0.00000 0.01001 0.01001 -3.33232 X9 4.28918 -0.00463 0.00000 -0.01232 -0.01232 4.27685 Y9 -0.11795 -0.00058 0.00000 0.07085 0.07085 -0.04709 Z9 -0.18740 -0.00307 0.00000 -0.00995 -0.00995 -0.19734 Item Value Threshold Pt 2 Converged? Maximum Force 0.004632 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.070852 0.001800 NO RMS Displacement 0.016339 0.001200 NO Predicted change in energy=-7.204051D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:29:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004816 -0.000221 0.002540 2 2 C 0 0.003603 0.000232 1.492188 3 3 C 0 1.332159 -0.000381 -0.673584 4 4 H 0 -0.594896 -0.867093 -0.363799 5 5 H 0 -0.592228 0.868582 -0.365052 6 6 H 0 0.932372 0.056732 2.064309 7 7 H 0 -0.941168 -0.029414 2.038307 8 8 H 0 1.390885 0.020499 -1.763389 9 9 H 0 2.263213 -0.024921 -0.104430 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004816 -0.000221 0.002540 2 6 0 0.003603 0.000232 1.492188 3 6 0 1.332159 -0.000381 -0.673584 4 1 0 -0.594896 -0.867093 -0.363799 5 1 0 -0.592228 0.868582 -0.365052 6 1 0 0.932372 0.056732 2.064309 7 1 0 -0.941168 -0.029414 2.038307 8 1 0 1.390885 0.020499 -1.763389 9 1 0 2.263213 -0.024921 -0.104430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489649 0.000000 3 C 1.489625 2.540793 0.000000 4 H 1.115942 2.134278 2.135579 0.000000 5 H 1.116424 2.135038 2.133906 1.735677 0.000000 6 H 2.261525 1.092304 2.767517 3.013588 2.980823 7 H 2.245014 1.091658 3.538815 2.567436 2.589265 8 H 2.245022 3.538891 1.091586 2.586503 2.570473 9 H 2.261064 2.766887 1.091512 2.990871 3.003301 6 7 8 9 6 H 0.000000 7 H 1.875699 0.000000 8 H 3.855233 4.460253 0.000000 9 H 2.545827 3.854789 1.874877 0.000000 Interatomic angles: C2-C1-C3=117.0401 C2-C1-H4=109.152 C3-C1-H4=109.255 C2-H4-C3= 73.0329 C2-C1-H5=109.183 C3-C1-H5=109.0965 C2-H5-C3= 73.051 H4-C1-H5=102.0655 C2-H4-H5= 66.0348 C3-H5-H4= 66.0634 C1-C2-H6=121.5403 C3-C1-H6= 92.7705 C3-C2-H6= 90.1073 H4-C1-H6=122.6332 H4-C2-H6=135.6381 H4-C3-H6= 74.6044 H5-C1-H6=119.9945 H5-C2-H6=132.2122 H5-C3-H6= 73.6374 H4-H5-H6= 74.2072 C1-C2-H7=120.0637 C3-C1-H7=141.9106 C3-C2-H7=151.5164 H4-C1-H7= 93.5048 H4-C2-H7=100.4461 C3-H4-H7= 97.181 H5-C1-H7= 94.781 H5-C2-H7=101.8118 C3-H5-H7= 96.5752 H5-H4-H7= 71.011 C1-H7-H6= 65.8635 H6-C2-H7=118.3759 C3-H6-H7= 97.4481 H4-H7-H6= 83.8714 H5-H7-H6= 82.087 C2-C1-H8=141.9151 C1-C3-H8=120.0717 C2-C3-H8=151.5383 H4-C1-H8= 94.631 C2-H4-H8= 96.6503 H4-C3-H8=101.6031 H5-C1-H8= 93.6693 C2-H5-H8= 97.1072 H5-C3-H8=100.6656 H4-H5-H8= 70.8311 H6-C1-H8=117.6238 H6-C3-H8=174.3018 H6-H4-H8= 86.6577 H6-H5-H8= 87.6445 H7-C1-H8=166.7943 H7-H4-H8=119.8579 H7-H5-H8=119.6359 C2-C1-H9= 92.7585 C1-C3-H9=121.5604 C2-C3-H9= 90.0892 H4-C1-H9=120.8474 H4-C2-H9= 73.9493 H4-C3-H9=133.2311 H5-C1-H9=121.8081 H5-C2-H9= 74.3144 H5-C3-H9=134.6686 H5-H4-H9= 73.5615 H6-C1-H9= 68.5151 C2-H6-H9= 89.8073 C3-H9-H6= 89.861 H4-H9-H6= 65.3772 H5-H6-H9= 65.2808 H7-C1-H9=117.6217 H7-C2-H9=174.3872 H7-H4-H9= 87.4711 H7-H5-H9= 86.8128 H7-H6-H9=120.5886 C1-H8-H9= 65.8595 C2-H9-H8= 97.4927 H8-C3-H9=118.3675 H4-H8-H9= 82.5363 H5-H8-H9= 83.4309 H6-H9-H8=120.6488 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3523078 9.4387629 7.9369549 Leave Link 202 at Mon Mar 23 09:29:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0697701769 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:29:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:29:42 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:29:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9846 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832890600277 Leave Link 401 at Mon Mar 23 09:29:46 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.802934625336 DIIS: error= 9.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802934625336 IErMin= 1 ErrMin= 9.71D-04 ErrMax= 9.71D-04 EMaxC= 1.00D-01 BMatC= 3.06D-04 BMatP= 3.06D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=8.08D-03 OVMax= 8.69D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803111487102 Delta-E= -0.000176861766 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803111487102 IErMin= 2 ErrMin= 2.01D-04 ErrMax= 2.01D-04 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 3.06D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 Coeff-Com: -0.399D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.399D-01 0.104D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.44D-05 MaxDP=1.17D-03 DE=-1.77D-04 OVMax= 2.08D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803120004854 Delta-E= -0.000008517752 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803120004854 IErMin= 3 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 8.90D-06 BMatP= 1.44D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.557D-01 0.460D+00 0.596D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.556D-01 0.460D+00 0.596D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=6.42D-04 DE=-8.52D-06 OVMax= 6.51D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803122756350 Delta-E= -0.000002751496 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803122756350 IErMin= 4 ErrMin= 2.93D-05 ErrMax= 2.93D-05 EMaxC= 1.00D-01 BMatC= 6.11D-07 BMatP= 8.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-02-0.701D-01 0.140D+00 0.938D+00 Coeff: -0.821D-02-0.701D-01 0.140D+00 0.938D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.73D-04 DE=-2.75D-06 OVMax= 3.51D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803123069271 Delta-E= -0.000000312920 Rises=F Damp=F DIIS: error= 8.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803123069271 IErMin= 5 ErrMin= 8.68D-06 ErrMax= 8.68D-06 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 6.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-02-0.555D-01-0.162D-01 0.206D+00 0.863D+00 Coeff: 0.289D-02-0.555D-01-0.162D-01 0.206D+00 0.863D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=6.57D-05 DE=-3.13D-07 OVMax= 7.59D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803154548807 Delta-E= -0.000031479536 Rises=F Damp=F DIIS: error= 5.83D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803154548807 IErMin= 1 ErrMin= 5.83D-06 ErrMax= 5.83D-06 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=6.57D-05 DE=-3.15D-05 OVMax= 4.34D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803154553981 Delta-E= -0.000000005174 Rises=F Damp=F DIIS: error= 4.21D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803154553981 IErMin= 2 ErrMin= 4.21D-06 ErrMax= 4.21D-06 EMaxC= 1.00D-01 BMatC= 6.07D-09 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D+00 0.697D+00 Coeff: 0.303D+00 0.697D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.75D-07 MaxDP=1.81D-05 DE=-5.17D-09 OVMax= 1.67D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803154555283 Delta-E= -0.000000001302 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803154555283 IErMin= 3 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 6.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-01 0.331D+00 0.697D+00 Coeff: -0.281D-01 0.331D+00 0.697D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=7.04D-06 DE=-1.30D-09 OVMax= 6.47D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803154555729 Delta-E= -0.000000000446 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803154555729 IErMin= 4 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 1.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.947D-01 0.214D+00 0.704D+00 Coeff: -0.129D-01 0.947D-01 0.214D+00 0.704D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=5.96D-07 DE=-4.46D-10 OVMax= 9.27D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803154555733 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.58D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803154555733 IErMin= 5 ErrMin= 7.58D-08 ErrMax= 7.58D-08 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 1.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.726D-03-0.223D-01-0.440D-01 0.217D+00 0.849D+00 Coeff: 0.726D-03-0.223D-01-0.440D-01 0.217D+00 0.849D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=2.63D-07 DE=-3.89D-12 OVMax= 5.71D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803154555734 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.69D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803154555734 IErMin= 6 ErrMin= 2.69D-08 ErrMax= 2.69D-08 EMaxC= 1.00D-01 BMatC= 3.16D-13 BMatP= 2.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02-0.201D-01-0.427D-01-0.164D-01 0.306D+00 0.771D+00 Coeff: 0.180D-02-0.201D-01-0.427D-01-0.164D-01 0.306D+00 0.771D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.00D-09 MaxDP=1.44D-07 DE=-1.14D-12 OVMax= 1.52D-07 SCF Done: E(UB+HF-LYP) = -117.803154556 A.U. after 11 cycles Convg = 0.5998D-08 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168101004857D+02 PE=-4.102719389693D+02 EE= 1.065889137509D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0524 Leave Link 502 at Mon Mar 23 09:30:02 2009, MaxMem= 157286400 cpu: 15.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:30:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:30:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:30:13 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30206103D-01 5.98593964D-03-7.98469564D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027873 -0.000082427 0.000010192 2 6 -0.000089144 0.000100903 -0.000196359 3 6 -0.000608075 0.000055457 -0.000240313 4 1 -0.000013279 0.000006637 -0.000009098 5 1 0.000001698 -0.000003287 0.000000415 6 1 0.000253631 0.000021482 0.000119810 7 1 -0.000174569 -0.000054819 0.000062712 8 1 -0.000051879 0.000028249 -0.000234905 9 1 0.000653744 -0.000072194 0.000487546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653744 RMS 0.000222842 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000028( 1) -0.000082( 10) 0.000010( 19) 2 C -0.000089( 2) 0.000101( 11) -0.000196( 20) 3 C -0.000608( 3) 0.000055( 12) -0.000240( 21) 4 H -0.000013( 4) 0.000007( 13) -0.000009( 22) 5 H 0.000002( 5) -0.000003( 14) 0.000000( 23) 6 H 0.000254( 6) 0.000021( 15) 0.000120( 24) 7 H -0.000175( 7) -0.000055( 16) 0.000063( 25) 8 H -0.000052( 8) 0.000028( 17) -0.000235( 26) 9 H 0.000654( 9) -0.000072( 18) 0.000488( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000653744 RMS 0.000222842 Leave Link 716 at Mon Mar 23 09:30:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48042 Y1 0.00001 0.42059 Z1 -0.00750 0.00001 0.48809 X2 -0.07876 -0.00021 -0.00042 0.61712 Y2 0.00019 -0.03822 -0.00004 0.00210 0.04383 Z2 0.00665 -0.00011 -0.23732 -0.00121 -0.00008 X3 -0.20201 -0.00010 0.06915 0.01127 -0.00390 Y3 0.00028 -0.03820 -0.00001 0.00194 0.00200 Z3 0.06147 -0.00016 -0.11285 0.02716 0.00023 X4 -0.09968 -0.10220 -0.03705 0.00031 -0.00079 Y4 -0.09763 -0.17598 -0.05984 0.00156 0.00286 Z4 -0.03702 -0.06262 -0.06195 -0.01702 -0.01895 X5 -0.09977 0.10221 -0.03699 -0.00042 0.00080 Y5 0.09769 -0.17596 0.05975 -0.00085 0.00276 Z5 -0.03705 0.06259 -0.06192 -0.01732 0.01896 X6 0.00420 0.00022 0.00413 -0.25816 -0.00092 Y6 -0.00013 0.00565 0.00003 -0.00117 -0.00571 Z6 -0.02077 0.00010 -0.00784 -0.12207 -0.00060 X7 0.00366 -0.00003 -0.00559 -0.27297 -0.00118 Y7 -0.00011 -0.00176 0.00003 -0.00102 -0.00780 Z7 0.02660 0.00001 -0.00659 0.12093 0.00062 X8 0.00393 -0.00004 0.02650 -0.00622 -0.00007 Y8 0.00027 -0.00164 -0.00008 0.00222 0.00104 Z8 -0.00496 0.00006 -0.00820 0.01730 -0.00271 X9 -0.01199 0.00015 -0.01224 -0.01217 0.00377 Y9 -0.00060 0.00550 0.00015 -0.00455 -0.00077 Z9 0.01258 0.00011 0.00857 -0.00735 0.00256 Z2 X3 Y3 Z3 X4 Z2 0.54746 X3 0.01014 0.56079 Y3 -0.00018 -0.00510 0.04408 Z3 -0.02426 0.04608 -0.00024 0.60987 X4 -0.00329 -0.02261 -0.01726 -0.00539 0.11662 Y4 -0.00187 -0.00120 0.00286 0.00219 0.10777 Z4 -0.01795 0.00816 0.00793 0.00468 0.04204 X5 -0.00348 -0.02183 0.01727 -0.00577 0.00714 Y5 0.00209 0.00055 0.00273 -0.00180 0.01173 Z5 -0.01803 0.00851 -0.00791 0.00453 0.00277 X6 -0.12839 -0.01327 -0.00071 0.00518 -0.00011 Y6 -0.00004 0.00231 -0.00061 -0.00010 -0.00013 Z6 -0.12844 -0.01045 -0.00053 0.00478 -0.00082 X7 0.12808 -0.00024 -0.00129 0.00253 0.00035 Y7 0.00008 0.00182 0.00085 -0.00015 0.00049 Z7 -0.12484 -0.00131 0.00068 -0.00710 -0.00023 X8 0.00009 -0.05252 -0.00011 0.01012 0.00076 Y8 0.00002 -0.00467 -0.00754 0.00059 0.00080 Z8 0.00527 0.00240 -0.00317 -0.33751 0.00014 X9 -0.00858 -0.25958 0.00499 -0.14138 -0.00278 Y9 0.00009 0.01030 -0.00618 -0.00057 -0.00041 Z9 -0.00190 -0.13268 0.00343 -0.14215 0.00184 Y4 Z4 X5 Y5 Z5 Y4 0.19880 Z4 0.06603 0.07377 X5 -0.01172 0.00277 0.11665 Y5 -0.02683 0.00718 -0.10777 0.19875 Z5 -0.00718 0.00431 0.04203 -0.06599 0.07375 X6 0.00074 0.00028 0.00044 -0.00131 0.00051 Y6 -0.00150 -0.00049 0.00012 -0.00145 0.00048 Z6 0.00042 -0.00344 -0.00050 -0.00074 -0.00329 X7 -0.00001 0.00047 0.00053 -0.00013 0.00055 Y7 0.00065 0.00072 -0.00050 0.00070 -0.00073 Z7 -0.00049 0.00073 -0.00037 0.00061 0.00067 X8 -0.00044 -0.00044 0.00072 0.00049 -0.00046 Y8 0.00064 0.00008 -0.00078 0.00051 -0.00006 Z8 0.00013 0.00033 0.00088 -0.00079 0.00066 X9 0.00093 0.00076 -0.00346 -0.00040 0.00046 Y9 -0.00149 0.00012 0.00036 -0.00122 -0.00016 Z9 0.00061 -0.00050 0.00143 -0.00031 -0.00068 X6 Y6 Z6 X7 Y7 X6 0.26926 Y6 0.00060 0.00147 Z6 0.13412 0.00038 0.13022 X7 -0.01656 0.00059 0.01135 0.28401 Y7 0.00040 0.00221 0.00028 0.00065 0.00434 Z7 -0.01150 -0.00033 0.01001 -0.13458 -0.00034 X8 0.00045 0.00005 0.00054 0.00072 0.00002 Y8 -0.00107 -0.00039 -0.00071 -0.00119 0.00104 Z8 -0.01228 0.00159 -0.00655 -0.00232 0.00130 X9 0.01376 -0.00224 0.00861 0.00050 -0.00174 Y9 0.00206 0.00034 0.00140 0.00260 -0.00022 Z9 0.00796 -0.00153 0.00455 -0.00050 -0.00118 Z7 X8 Y8 Z8 X9 Z7 0.12609 X8 0.00154 0.04981 Y8 0.00066 -0.00006 0.00438 Z8 0.00160 -0.01427 -0.00354 0.34821 X9 -0.00108 0.00236 0.00448 0.01311 0.27336 Y9 -0.00142 0.00016 0.00196 0.00714 -0.00992 Z9 -0.00057 -0.02363 0.00303 -0.00381 0.14035 Y9 Z9 Y9 0.00208 Z9 -0.00674 0.13649 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 81.46836 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 26 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00910 0.00001 0.00005 -0.00003 0.00002 0.00912 Y1 -0.00042 -0.00005 -0.00008 0.00099 0.00090 0.00049 Z1 0.00480 0.00000 -0.00004 -0.00006 -0.00010 0.00470 X2 0.00681 -0.00003 -0.00012 -0.00021 -0.00033 0.00648 Y2 0.00044 0.00002 -0.00003 0.00076 0.00073 0.00117 Z2 2.81983 -0.00006 -0.00004 -0.00006 -0.00010 2.81972 X3 2.51742 -0.00017 0.00007 0.00024 0.00032 2.51773 Y3 -0.00072 -0.00001 -0.00011 0.00083 0.00072 0.00000 Z3 -1.27289 -0.00007 0.00010 0.00000 0.00010 -1.27279 X4 -1.12419 -0.00002 -0.00007 0.00060 0.00053 -1.12366 Y4 -1.63857 0.00001 0.00003 -0.00038 -0.00035 -1.63892 Z4 -0.68748 -0.00001 -0.00004 0.00119 0.00115 -0.68633 X5 -1.11915 0.00001 0.00026 -0.00068 -0.00041 -1.11956 Y5 1.64138 0.00000 0.00001 -0.00034 -0.00033 1.64105 Z5 -0.68985 0.00000 -0.00016 -0.00151 -0.00167 -0.69152 X6 1.76193 0.00025 -0.00073 0.00144 0.00072 1.76265 Y6 0.10721 0.00010 0.00607 0.01323 0.01930 0.12650 Z6 3.90098 0.00012 -0.00009 0.00063 0.00054 3.90152 X7 -1.77855 -0.00016 -0.00026 0.00010 -0.00017 -1.77872 Y7 -0.05558 -0.00005 -0.00280 -0.01926 -0.02206 -0.07765 Z7 3.85184 0.00006 -0.00009 -0.00049 -0.00059 3.85126 X8 2.62839 -0.00005 0.00022 -0.00002 0.00019 2.62858 Y8 0.03874 -0.00006 0.00155 0.03339 0.03494 0.07368 Z8 -3.33232 -0.00021 -0.00033 0.00178 0.00145 -3.33088 X9 4.27685 0.00062 0.00052 -0.00152 -0.00100 4.27586 Y9 -0.04709 0.00013 -0.00218 -0.05731 -0.05950 -0.10659 Z9 -0.19734 0.00046 0.00045 -0.00020 0.00025 -0.19709 Item Value Threshold Pt 2 Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.059497 0.001800 NO RMS Displacement 0.014442 0.001200 NO Predicted change in energy= 3.440252D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:30:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004828 0.000257 0.002489 2 2 C 0 0.003429 0.000617 1.492134 3 3 C 0 1.332327 0.000001 -0.673529 4 4 H 0 -0.594614 -0.867279 -0.363188 5 5 H 0 -0.592447 0.868408 -0.365935 6 6 H 0 0.932753 0.066943 2.064594 7 7 H 0 -0.941257 -0.041089 2.037997 8 8 H 0 1.390987 0.038989 -1.762623 9 9 H 0 2.262686 -0.056405 -0.104296 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004828 0.000257 0.002489 2 6 0 0.003429 0.000617 1.492134 3 6 0 1.332327 0.000001 -0.673529 4 1 0 -0.594614 -0.867279 -0.363188 5 1 0 -0.592447 0.868408 -0.365935 6 1 0 0.932753 0.066943 2.064594 7 1 0 -0.941257 -0.041089 2.037997 8 1 0 1.390987 0.038989 -1.762623 9 1 0 2.262686 -0.056405 -0.104296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489645 0.000000 3 C 1.489716 2.540879 0.000000 4 H 1.116096 2.133804 2.135787 0.000000 5 H 1.116316 2.135545 2.133893 1.735691 0.000000 6 H 2.262248 1.093504 2.767934 3.016579 2.979270 7 H 2.245012 1.091851 3.538821 2.562898 2.593790 8 H 2.244673 3.538394 1.091369 2.592750 2.563725 9 H 2.261092 2.766963 1.092143 2.981393 3.012560 6 7 8 9 6 H 0.000000 7 H 1.877310 0.000000 8 H 3.854653 4.459876 0.000000 9 H 2.547160 3.854207 1.875902 0.000000 Interatomic angles: C2-C1-C3=117.0409 C2-C1-H4=109.1064 C3-C1-H4=109.2561 C2-H4-C3= 73.041 C2-C1-H5=109.2291 C3-C1-H5=109.0957 C2-H5-C3= 73.0441 H4-C1-H5=102.0638 C2-H4-H5= 66.0644 C3-H5-H4= 66.071 C1-C2-H6=121.5153 C3-C1-H6= 92.759 C3-C2-H6= 90.0994 H4-C1-H6=122.8109 H4-C2-H6=135.8936 H4-C3-H6= 74.6829 H5-C1-H6=119.8265 H5-C2-H6=131.911 H5-C3-H6= 73.5817 H4-H5-H6= 74.3557 C1-C2-H7=120.0494 C3-C1-H7=141.903 C3-C2-H7=151.4764 H4-C1-H7= 93.2338 H4-C2-H7=100.1755 C3-H4-H7= 97.3114 H5-C1-H7= 95.0534 H5-C2-H7=102.0688 C3-H5-H7= 96.442 H5-H4-H7= 71.2939 C1-H7-H6= 65.8648 H6-C2-H7=118.4181 C3-H6-H7= 97.3944 H4-H7-H6= 84.077 H5-H7-H6= 81.8775 C2-C1-H8=141.8997 C1-C3-H8=120.0486 C2-C3-H8=151.4804 H4-C1-H8= 95.0164 C2-H4-H8= 96.4593 H4-C3-H8=102.0053 H5-C1-H8= 93.2941 C2-H5-H8= 97.2771 H5-C3-H8=100.2411 H4-H5-H8= 71.2347 H6-C1-H8=117.5795 H6-C3-H8=173.7534 H6-H5-H8= 87.7851 H7-C1-H8=166.7877 H7-H4-H8=119.775 H7-H5-H8=119.7035 C2-C1-H9= 92.7611 C1-C3-H9=121.5065 C2-C3-H9= 90.0747 H4-C1-H9=120.0905 H4-C2-H9= 73.6682 H4-C3-H9=132.2108 H5-C1-H9=122.5597 H5-C2-H9= 74.586 H5-C3-H9=135.5835 H5-H4-H9= 74.1549 H6-C1-H9= 68.543 C2-H6-H9= 89.7152 C3-H9-H6= 89.8008 H4-H9-H6= 65.5889 H5-H6-H9= 65.5224 H7-C1-H9=117.592 H7-C2-H9=173.7831 H7-H4-H9= 87.7415 H7-H5-H9= 86.521 H7-H6-H9=120.4214 C1-H8-H9= 65.8534 C2-H9-H8= 97.4451 H8-C3-H9=118.4361 H4-H8-H9= 82.0068 H5-H8-H9= 83.9356 H6-H9-H8=120.5074 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3339110 9.4380471 7.9371568 Leave Link 202 at Mon Mar 23 09:30:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0629000971 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:30:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:30:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:30:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9848 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832789087946 Leave Link 401 at Mon Mar 23 09:30:28 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.802986284599 DIIS: error= 8.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802986284599 IErMin= 1 ErrMin= 8.57D-04 ErrMax= 8.57D-04 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 2.12D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.34D-04 MaxDP=6.86D-03 OVMax= 7.57D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803121989412 Delta-E= -0.000135704813 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803121989412 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 6.63D-06 BMatP= 2.12D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.36D-05 MaxDP=1.07D-03 DE=-1.36D-04 OVMax= 1.85D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803129664588 Delta-E= -0.000007675176 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803129664588 IErMin= 3 ErrMin= 4.22D-05 ErrMax= 4.22D-05 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 6.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-05-0.167D+00 0.117D+01 Coeff: 0.295D-05-0.167D+00 0.117D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=3.87D-04 DE=-7.68D-06 OVMax= 5.05D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803130076807 Delta-E= -0.000000412219 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803130076807 IErMin= 4 ErrMin= 2.73D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 5.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-01-0.181D+00 0.559D+00 0.611D+00 Coeff: 0.112D-01-0.181D+00 0.559D+00 0.611D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=9.76D-05 DE=-4.12D-07 OVMax= 1.08D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803160933817 Delta-E= -0.000030857011 Rises=F Damp=F DIIS: error= 7.45D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803160933817 IErMin= 1 ErrMin= 7.45D-06 ErrMax= 7.45D-06 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=9.76D-05 DE=-3.09D-05 OVMax= 5.09D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803160939537 Delta-E= -0.000000005720 Rises=F Damp=F DIIS: error= 4.63D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803160939537 IErMin= 2 ErrMin= 4.63D-06 ErrMax= 4.63D-06 EMaxC= 1.00D-01 BMatC= 6.88D-09 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D+00 0.687D+00 Coeff: 0.313D+00 0.687D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.57D-07 MaxDP=2.28D-05 DE=-5.72D-09 OVMax= 1.92D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803160941112 Delta-E= -0.000000001575 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803160941112 IErMin= 3 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 6.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-01 0.296D+00 0.728D+00 Coeff: -0.236D-01 0.296D+00 0.728D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=7.06D-06 DE=-1.57D-09 OVMax= 7.00D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803160941507 Delta-E= -0.000000000395 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803160941507 IErMin= 4 ErrMin= 2.31D-07 ErrMax= 2.31D-07 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-01 0.694D-01 0.214D+00 0.730D+00 Coeff: -0.134D-01 0.694D-01 0.214D+00 0.730D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.39D-08 MaxDP=6.94D-07 DE=-3.95D-10 OVMax= 1.30D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803160941514 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 7.76D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803160941514 IErMin= 5 ErrMin= 7.76D-08 ErrMax= 7.76D-08 EMaxC= 1.00D-01 BMatC= 2.73D-12 BMatP= 2.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-03-0.173D-01-0.304D-01 0.170D+00 0.878D+00 Coeff: -0.697D-03-0.173D-01-0.304D-01 0.170D+00 0.878D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=3.76D-07 DE=-7.13D-12 OVMax= 5.88D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803160941515 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803160941515 IErMin= 6 ErrMin= 3.53D-08 ErrMax= 3.53D-08 EMaxC= 1.00D-01 BMatC= 6.95D-13 BMatP= 2.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.191D-01-0.495D-01-0.490D-01 0.379D+00 0.737D+00 Coeff: 0.202D-02-0.191D-01-0.495D-01-0.490D-01 0.379D+00 0.737D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=8.29D-09 MaxDP=1.43D-07 DE=-1.22D-12 OVMax= 2.48D-07 SCF Done: E(UB+HF-LYP) = -117.803160942 A.U. after 10 cycles Convg = 0.8291D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168075774234D+02 PE=-4.102565744726D+02 EE= 1.065829360106D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0524 Leave Link 502 at Mon Mar 23 09:30:44 2009, MaxMem= 157286400 cpu: 14.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:30:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:30:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:30:55 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30541105D-01 1.82324629D-03-8.02447337D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018339 -0.000000166 -0.000042520 2 6 0.000489695 0.000075471 0.000209603 3 6 -0.000394472 0.000013890 0.000222868 4 1 -0.000007700 -0.000005605 -0.000000865 5 1 0.000023861 -0.000021317 0.000009518 6 1 -0.000479320 0.000013726 -0.000264905 7 1 -0.000018504 -0.000046251 0.000052198 8 1 0.000043018 0.000049079 -0.000365045 9 1 0.000325084 -0.000078827 0.000179149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489695 RMS 0.000200469 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000018( 1) 0.000000( 10) -0.000043( 19) 2 C 0.000490( 2) 0.000075( 11) 0.000210( 20) 3 C -0.000394( 3) 0.000014( 12) 0.000223( 21) 4 H -0.000008( 4) -0.000006( 13) -0.000001( 22) 5 H 0.000024( 5) -0.000021( 14) 0.000010( 23) 6 H -0.000479( 6) 0.000014( 15) -0.000265( 24) 7 H -0.000019( 7) -0.000046( 16) 0.000052( 25) 8 H 0.000043( 8) 0.000049( 17) -0.000365( 26) 9 H 0.000325( 9) -0.000079( 18) 0.000179( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000489695 RMS 0.000200469 Leave Link 716 at Mon Mar 23 09:30:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 3 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48042 Y1 0.00001 0.42059 Z1 -0.00750 0.00001 0.48809 X2 -0.07876 -0.00021 -0.00042 0.61712 Y2 0.00019 -0.03822 -0.00004 0.00210 0.04383 Z2 0.00665 -0.00011 -0.23732 -0.00121 -0.00008 X3 -0.20201 -0.00010 0.06915 0.01127 -0.00390 Y3 0.00028 -0.03820 -0.00001 0.00194 0.00200 Z3 0.06147 -0.00016 -0.11285 0.02716 0.00023 X4 -0.09968 -0.10220 -0.03705 0.00031 -0.00079 Y4 -0.09763 -0.17598 -0.05984 0.00156 0.00286 Z4 -0.03702 -0.06262 -0.06195 -0.01702 -0.01895 X5 -0.09977 0.10221 -0.03699 -0.00042 0.00080 Y5 0.09769 -0.17596 0.05975 -0.00085 0.00276 Z5 -0.03705 0.06259 -0.06192 -0.01732 0.01896 X6 0.00420 0.00022 0.00413 -0.25816 -0.00092 Y6 -0.00013 0.00565 0.00003 -0.00117 -0.00571 Z6 -0.02077 0.00010 -0.00784 -0.12207 -0.00060 X7 0.00366 -0.00003 -0.00559 -0.27297 -0.00118 Y7 -0.00011 -0.00176 0.00003 -0.00102 -0.00780 Z7 0.02660 0.00001 -0.00659 0.12093 0.00062 X8 0.00393 -0.00004 0.02650 -0.00622 -0.00007 Y8 0.00027 -0.00164 -0.00008 0.00222 0.00104 Z8 -0.00496 0.00006 -0.00820 0.01730 -0.00271 X9 -0.01199 0.00015 -0.01224 -0.01217 0.00377 Y9 -0.00060 0.00550 0.00015 -0.00455 -0.00077 Z9 0.01258 0.00011 0.00857 -0.00735 0.00256 Z2 X3 Y3 Z3 X4 Z2 0.54746 X3 0.01014 0.56079 Y3 -0.00018 -0.00510 0.04408 Z3 -0.02426 0.04608 -0.00024 0.60987 X4 -0.00329 -0.02261 -0.01726 -0.00539 0.11662 Y4 -0.00187 -0.00120 0.00286 0.00219 0.10777 Z4 -0.01795 0.00816 0.00793 0.00468 0.04204 X5 -0.00348 -0.02183 0.01727 -0.00577 0.00714 Y5 0.00209 0.00055 0.00273 -0.00180 0.01173 Z5 -0.01803 0.00851 -0.00791 0.00453 0.00277 X6 -0.12839 -0.01327 -0.00071 0.00518 -0.00011 Y6 -0.00004 0.00231 -0.00061 -0.00010 -0.00013 Z6 -0.12844 -0.01045 -0.00053 0.00478 -0.00082 X7 0.12808 -0.00024 -0.00129 0.00253 0.00035 Y7 0.00008 0.00182 0.00085 -0.00015 0.00049 Z7 -0.12484 -0.00131 0.00068 -0.00710 -0.00023 X8 0.00009 -0.05252 -0.00011 0.01012 0.00076 Y8 0.00002 -0.00467 -0.00754 0.00059 0.00080 Z8 0.00527 0.00240 -0.00317 -0.33751 0.00014 X9 -0.00858 -0.25958 0.00499 -0.14138 -0.00278 Y9 0.00009 0.01030 -0.00618 -0.00057 -0.00041 Z9 -0.00190 -0.13268 0.00343 -0.14215 0.00184 Y4 Z4 X5 Y5 Z5 Y4 0.19880 Z4 0.06603 0.07377 X5 -0.01172 0.00277 0.11665 Y5 -0.02683 0.00718 -0.10777 0.19875 Z5 -0.00718 0.00431 0.04203 -0.06599 0.07375 X6 0.00074 0.00028 0.00044 -0.00131 0.00051 Y6 -0.00150 -0.00049 0.00012 -0.00145 0.00048 Z6 0.00042 -0.00344 -0.00050 -0.00074 -0.00329 X7 -0.00001 0.00047 0.00053 -0.00013 0.00055 Y7 0.00065 0.00072 -0.00050 0.00070 -0.00073 Z7 -0.00049 0.00073 -0.00037 0.00061 0.00067 X8 -0.00044 -0.00044 0.00072 0.00049 -0.00046 Y8 0.00064 0.00008 -0.00078 0.00051 -0.00006 Z8 0.00013 0.00033 0.00088 -0.00079 0.00066 X9 0.00093 0.00076 -0.00346 -0.00040 0.00046 Y9 -0.00149 0.00012 0.00036 -0.00122 -0.00016 Z9 0.00061 -0.00050 0.00143 -0.00031 -0.00068 X6 Y6 Z6 X7 Y7 X6 0.26926 Y6 0.00060 0.00147 Z6 0.13412 0.00038 0.13022 X7 -0.01656 0.00059 0.01135 0.28401 Y7 0.00040 0.00221 0.00028 0.00065 0.00434 Z7 -0.01150 -0.00033 0.01001 -0.13458 -0.00034 X8 0.00045 0.00005 0.00054 0.00072 0.00002 Y8 -0.00107 -0.00039 -0.00071 -0.00119 0.00104 Z8 -0.01228 0.00159 -0.00655 -0.00232 0.00130 X9 0.01376 -0.00224 0.00861 0.00050 -0.00174 Y9 0.00206 0.00034 0.00140 0.00260 -0.00022 Z9 0.00796 -0.00153 0.00455 -0.00050 -0.00118 Z7 X8 Y8 Z8 X9 Z7 0.12609 X8 0.00154 0.04981 Y8 0.00066 -0.00006 0.00438 Z8 0.00160 -0.01427 -0.00354 0.34821 X9 -0.00108 0.00236 0.00448 0.01311 0.27336 Y9 -0.00142 0.00016 0.00196 0.00714 -0.00992 Z9 -0.00057 -0.02363 0.00303 -0.00381 0.14035 Y9 Z9 Y9 0.00208 Z9 -0.00674 0.13649 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 69.87306 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 22 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00912 0.00000 -0.00010 -0.00002 -0.00012 0.00901 Y1 0.00049 0.00000 -0.00096 0.00124 0.00028 0.00077 Z1 0.00470 -0.00001 -0.00005 -0.00004 -0.00009 0.00461 X2 0.00648 0.00014 0.00000 -0.00006 -0.00006 0.00643 Y2 0.00117 0.00002 -0.00047 0.00054 0.00007 0.00123 Z2 2.81972 0.00006 -0.00002 -0.00004 -0.00006 2.81967 X3 2.51773 -0.00011 0.00020 0.00006 0.00026 2.51799 Y3 0.00000 0.00000 -0.00110 0.00083 -0.00027 -0.00027 Z3 -1.27279 0.00007 0.00009 0.00005 0.00013 -1.27265 X4 -1.12366 -0.00001 -0.00081 0.00061 -0.00020 -1.12385 Y4 -1.63892 -0.00001 0.00039 0.00002 0.00040 -1.63852 Z4 -0.68633 0.00000 -0.00093 0.00075 -0.00018 -0.68650 X5 -1.11956 0.00003 0.00080 -0.00063 0.00017 -1.11939 Y5 1.64105 -0.00002 0.00060 0.00001 0.00061 1.64167 Z5 -0.69152 0.00001 0.00086 -0.00090 -0.00004 -0.69156 X6 1.76265 -0.00048 -0.00002 0.00015 0.00013 1.76278 Y6 0.12650 0.00007 0.00171 -0.00486 -0.00315 0.12336 Z6 3.90152 -0.00026 0.00028 0.00002 0.00029 3.90181 X7 -1.77872 -0.00002 0.00123 0.00004 0.00127 -1.77745 Y7 -0.07765 -0.00008 0.00769 -0.00704 0.00065 -0.07699 Z7 3.85126 0.00005 -0.00015 -0.00007 -0.00022 3.85103 X8 2.62858 0.00005 0.00061 0.00014 0.00076 2.62934 Y8 0.07368 0.00007 -0.02118 0.02251 0.00133 0.07501 Z8 -3.33088 -0.00035 0.00245 0.00033 0.00278 -3.32810 X9 4.27586 0.00031 -0.00302 -0.00013 -0.00314 4.27271 Y9 -0.10659 -0.00011 0.04093 -0.04173 -0.00080 -0.10739 Z9 -0.19709 0.00017 -0.00272 0.00027 -0.00245 -0.19954 Item Value Threshold Pt 2 Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.003149 0.001800 NO RMS Displacement 0.001210 0.001200 NO Predicted change in energy=-4.534734D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:31:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004766 0.000407 0.002441 2 2 C 0 0.003400 0.000652 1.492103 3 3 C 0 1.332463 -0.000143 -0.673458 4 4 H 0 -0.594718 -0.867066 -0.363282 5 5 H 0 -0.592357 0.868732 -0.365959 6 6 H 0 0.932822 0.065277 2.064748 7 7 H 0 -0.940586 -0.040743 2.037879 8 8 H 0 1.391388 0.039694 -1.761155 9 9 H 0 2.261023 -0.056828 -0.105591 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004766 0.000407 0.002441 2 6 0 0.003400 0.000652 1.492103 3 6 0 1.332463 -0.000143 -0.673458 4 1 0 -0.594718 -0.867066 -0.363282 5 1 0 -0.592357 0.868732 -0.365959 6 1 0 0.932822 0.065277 2.064748 7 1 0 -0.940586 -0.040743 2.037879 8 1 0 1.391388 0.039694 -1.761155 9 1 0 2.261023 -0.056828 -0.105591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489662 0.000000 3 C 1.489839 2.540878 0.000000 4 H 1.116085 2.133807 2.135836 0.000000 5 H 1.116361 2.135622 2.134111 1.735802 0.000000 6 H 2.262433 1.093583 2.767989 3.016285 2.979940 7 H 2.244636 1.091190 3.538326 2.562812 2.593616 8 H 2.243777 3.537191 1.090020 2.592466 2.563030 9 H 2.259567 2.766368 1.089913 2.979623 3.011018 6 7 8 9 6 H 0.000000 7 H 1.876599 0.000000 8 H 3.853371 4.458389 0.000000 9 H 2.547429 3.852924 1.872558 0.000000 Interatomic angles: C2-C1-C3=117.0321 C2-C1-H4=109.1062 C3-C1-H4=109.2522 C2-H4-C3= 73.04 C2-C1-H5=109.2313 C3-C1-H5=109.1017 C2-H5-C3= 73.0382 H4-C1-H5=102.0706 C2-H4-H5= 66.0655 C3-H5-H4= 66.0659 C1-C2-H6=121.525 C3-C1-H6= 92.7509 C3-C2-H6= 90.1008 H4-C1-H6=122.7733 H4-C2-H6=135.8546 H4-C3-H6= 74.672 H5-C1-H6=119.8624 H5-C2-H6=131.963 H5-C3-H6= 73.5977 H4-H5-H6= 74.3249 C1-C2-H7=120.0631 C3-C1-H7=141.879 C3-C2-H7=151.4959 H4-C1-H7= 93.249 H4-C2-H7=100.1942 C3-H4-H7= 97.2943 H5-C1-H7= 95.0619 H5-C2-H7=102.0785 C3-H5-H7= 96.4234 H5-H4-H7= 71.2887 C1-H7-H6= 65.8895 H6-C2-H7=118.3965 C3-H6-H7= 97.3907 H4-H7-H6= 84.0825 H5-H7-H6= 81.9188 C2-C1-H8=141.865 C1-C3-H8=120.0574 C2-C3-H8=151.4904 H4-C1-H8= 95.048 C2-H4-H8= 96.4232 H4-C3-H8=102.036 H5-C1-H8= 93.2994 C2-H5-H8= 97.2509 H5-C3-H8=100.2334 H4-H5-H8= 71.2423 H6-C1-H8=117.5464 H6-C3-H8=173.7588 H6-H4-H8= 86.4426 H6-H5-H8= 87.7463 H7-C1-H8=166.7383 H7-H4-H8=119.7233 H7-H5-H8=119.6709 C2-C1-H9= 92.7932 C1-C3-H9=121.5259 C2-C3-H9= 90.0912 H4-C1-H9=120.0655 H4-C2-H9= 73.6278 H4-C3-H9=132.218 H5-C1-H9=122.5493 H5-C2-H9= 74.5513 H5-C3-H9=135.603 H5-H4-H9= 74.1514 H6-C1-H9= 68.5743 C2-H6-H9= 89.6655 C3-H9-H6= 89.8396 H4-H9-H6= 65.6069 H5-H6-H9= 65.4702 H7-C1-H9=117.6089 H7-C2-H9=173.7636 H7-H4-H9= 87.7442 H7-H5-H9= 86.5201 H7-H6-H9=120.3709 C1-H8-H9= 65.8695 C2-H9-H8= 97.5009 H8-C3-H9=118.4085 H4-H8-H9= 82.0122 H5-H8-H9= 83.9639 H6-H9-H8=120.573 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3463052 9.4390752 7.9384303 Leave Link 202 at Mon Mar 23 09:31:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0757386625 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:31:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:31:06 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:31:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9847 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.833032241774 Leave Link 401 at Mon Mar 23 09:31:09 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803121122898 DIIS: error= 7.52D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803121122898 IErMin= 1 ErrMin= 7.52D-05 ErrMax= 7.52D-05 EMaxC= 1.00D-01 BMatC= 3.43D-06 BMatP= 3.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=4.20D-04 OVMax= 4.09D-04 Cycle 2 Pass 0 IDiag 1: E= -117.803122338615 Delta-E= -0.000001215716 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803122338615 IErMin= 2 ErrMin= 2.69D-05 ErrMax= 2.69D-05 EMaxC= 1.00D-01 BMatC= 3.64D-07 BMatP= 3.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D+00 0.848D+00 Coeff: 0.152D+00 0.848D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.86D-06 MaxDP=2.22D-04 DE=-1.22D-06 OVMax= 1.86D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -117.803153426858 Delta-E= -0.000031088243 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803153426858 IErMin= 1 ErrMin= 1.80D-05 ErrMax= 1.80D-05 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 2.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.86D-06 MaxDP=2.22D-04 DE=-3.11D-05 OVMax= 1.34D-04 Cycle 4 Pass 1 IDiag 1: E= -117.803153419197 Delta-E= 0.000000007660 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.803153426858 IErMin= 1 ErrMin= 1.80D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 2.57D-07 BMatP= 2.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D+00 0.477D+00 Coeff: 0.523D+00 0.477D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=9.59D-05 DE= 7.66D-09 OVMax= 7.81D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803153487832 Delta-E= -0.000000068634 Rises=F Damp=F DIIS: error= 9.98D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803153487832 IErMin= 3 ErrMin= 9.98D-07 ErrMax= 9.98D-07 EMaxC= 1.00D-01 BMatC= 5.58D-10 BMatP= 2.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.141D-01 0.100D+01 Coeff: -0.171D-01 0.141D-01 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=6.68D-06 DE=-6.86D-08 OVMax= 8.84D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803153488056 Delta-E= -0.000000000225 Rises=F Damp=F DIIS: error= 8.06D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803153488056 IErMin= 4 ErrMin= 8.06D-07 ErrMax= 8.06D-07 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 5.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-01-0.165D-01 0.440D+00 0.610D+00 Coeff: -0.330D-01-0.165D-01 0.440D+00 0.610D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.97D-06 DE=-2.25D-10 OVMax= 3.07D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803153488121 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803153488121 IErMin= 5 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-02-0.559D-02-0.605D-01 0.142D+00 0.929D+00 Coeff: -0.475D-02-0.559D-02-0.605D-01 0.142D+00 0.929D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=1.22D-06 DE=-6.50D-11 OVMax= 1.51D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803153488129 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.55D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803153488129 IErMin= 6 ErrMin= 5.55D-08 ErrMax= 5.55D-08 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-02 0.224D-03-0.615D-01-0.250D-01 0.236D+00 0.848D+00 Coeff: 0.223D-02 0.224D-03-0.615D-01-0.250D-01 0.236D+00 0.848D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=3.06D-07 DE=-7.16D-12 OVMax= 3.89D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803153488129 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803153488129 IErMin= 7 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 6.29D-14 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.869D-03 0.176D-03-0.195D-01-0.122D-01 0.551D-01 0.306D+00 Coeff-Com: 0.670D+00 Coeff: 0.869D-03 0.176D-03-0.195D-01-0.122D-01 0.551D-01 0.306D+00 Coeff: 0.670D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.02D-09 MaxDP=3.75D-08 DE=-2.27D-13 OVMax= 5.72D-08 SCF Done: E(UB+HF-LYP) = -117.803153488 A.U. after 9 cycles Convg = 0.2025D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168127910867D+02 PE=-4.102858683201D+02 EE= 1.065941850828D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0523 Leave Link 502 at Mon Mar 23 09:31:26 2009, MaxMem= 157286400 cpu: 14.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:31:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:31:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:31:36 2009, MaxMem= 157286400 cpu: 4.6 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30106036D-01 1.64445766D-03-8.02878576D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096195 0.000034875 -0.000057028 2 6 0.000910829 0.000082437 0.000046866 3 6 -0.001713331 0.000074017 0.000322586 4 1 -0.000021926 -0.000005634 -0.000005348 5 1 0.000041477 -0.000056622 0.000017437 6 1 -0.000504423 0.000015903 -0.000318771 7 1 -0.000427286 -0.000061627 0.000256495 8 1 0.000024176 0.000078992 -0.001301326 9 1 0.001594289 -0.000162342 0.001039088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713331 RMS 0.000604296 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000096( 1) 0.000035( 10) -0.000057( 19) 2 C 0.000911( 2) 0.000082( 11) 0.000047( 20) 3 C -0.001713( 3) 0.000074( 12) 0.000323( 21) 4 H -0.000022( 4) -0.000006( 13) -0.000005( 22) 5 H 0.000041( 5) -0.000057( 14) 0.000017( 23) 6 H -0.000504( 6) 0.000016( 15) -0.000319( 24) 7 H -0.000427( 7) -0.000062( 16) 0.000256( 25) 8 H 0.000024( 8) 0.000079( 17) -0.001301( 26) 9 H 0.001594( 9) -0.000162( 18) 0.001039( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.001713331 RMS 0.000604296 Leave Link 716 at Mon Mar 23 09:31:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 4 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48045 Y1 0.00004 0.42061 Z1 -0.00755 -0.00002 0.48811 X2 -0.07816 0.00010 -0.00077 0.62227 Y2 0.00011 -0.03825 -0.00004 0.00177 0.04380 Z2 0.00675 -0.00008 -0.23722 -0.00165 0.00013 X3 -0.20258 -0.00053 0.07012 0.00119 -0.00258 Y3 0.00034 -0.03816 -0.00006 0.00252 0.00195 Z3 0.06202 0.00009 -0.11297 0.03029 0.00024 X4 -0.09969 -0.10221 -0.03704 0.00019 -0.00077 Y4 -0.09764 -0.17599 -0.05984 0.00151 0.00286 Z4 -0.03702 -0.06262 -0.06195 -0.01704 -0.01895 X5 -0.09973 0.10223 -0.03700 -0.00012 0.00079 Y5 0.09765 -0.17598 0.05978 -0.00124 0.00279 Z5 -0.03703 0.06260 -0.06192 -0.01718 0.01896 X6 0.00378 0.00003 0.00419 -0.26031 -0.00099 Y6 0.00000 0.00571 0.00002 -0.00057 -0.00569 Z6 -0.02101 -0.00001 -0.00778 -0.12349 -0.00059 X7 0.00349 -0.00016 -0.00529 -0.27605 -0.00077 Y7 -0.00015 -0.00178 0.00004 -0.00131 -0.00779 Z7 0.02673 0.00010 -0.00674 0.12272 0.00043 X8 0.00406 0.00001 0.02651 -0.00572 -0.00002 Y8 0.00030 -0.00162 -0.00011 0.00251 0.00102 Z8 -0.00560 -0.00035 -0.00749 0.00904 -0.00182 X9 -0.01161 0.00049 -0.01316 -0.00328 0.00246 Y9 -0.00066 0.00547 0.00022 -0.00529 -0.00069 Z9 0.01271 0.00029 0.00796 -0.00192 0.00165 Z2 X3 Y3 Z3 X4 Z2 0.54685 X3 0.00848 0.57075 Y3 -0.00017 -0.00602 0.04414 Z3 -0.02532 0.03684 0.00019 0.61079 X4 -0.00331 -0.02247 -0.01727 -0.00549 0.11662 Y4 -0.00185 -0.00103 0.00285 0.00219 0.10777 Z4 -0.01796 0.00817 0.00793 0.00465 0.04204 X5 -0.00354 -0.02257 0.01731 -0.00563 0.00713 Y5 0.00211 0.00123 0.00269 -0.00205 0.01173 Z5 -0.01806 0.00815 -0.00789 0.00459 0.00277 X6 -0.12745 -0.00609 -0.00103 0.00482 -0.00003 Y6 -0.00033 0.00023 -0.00052 -0.00003 -0.00016 Z6 -0.12800 -0.00643 -0.00072 0.00431 -0.00078 X7 0.12754 0.00271 -0.00157 -0.00033 0.00040 Y7 0.00015 0.00254 0.00081 -0.00028 0.00050 Z7 -0.12470 -0.00365 0.00086 -0.00565 -0.00027 X8 -0.00025 -0.05467 -0.00002 0.01005 0.00073 Y8 0.00002 -0.00514 -0.00751 0.00081 0.00080 Z8 0.00465 0.01342 -0.00399 -0.34418 0.00028 X9 -0.00658 -0.26628 0.00574 -0.13256 -0.00288 Y9 0.00003 0.01128 -0.00625 -0.00116 -0.00040 Z9 -0.00025 -0.13509 0.00385 -0.13623 0.00179 Y4 Z4 X5 Y5 Z5 Y4 0.19880 Z4 0.06603 0.07377 X5 -0.01172 0.00276 0.11667 Y5 -0.02683 0.00718 -0.10779 0.19878 Z5 -0.00719 0.00431 0.04204 -0.06601 0.07375 X6 0.00074 0.00030 0.00036 -0.00113 0.00047 Y6 -0.00150 -0.00050 0.00015 -0.00150 0.00049 Z6 0.00043 -0.00342 -0.00057 -0.00063 -0.00332 X7 0.00005 0.00048 0.00031 0.00008 0.00044 Y7 0.00065 0.00072 -0.00052 0.00072 -0.00074 Z7 -0.00051 0.00073 -0.00025 0.00048 0.00073 X8 -0.00043 -0.00045 0.00073 0.00044 -0.00045 Y8 0.00063 0.00008 -0.00076 0.00049 -0.00005 Z8 0.00025 0.00035 0.00032 -0.00021 0.00038 X9 0.00076 0.00076 -0.00279 -0.00099 0.00079 Y9 -0.00148 0.00012 0.00031 -0.00117 -0.00019 Z9 0.00049 -0.00049 0.00187 -0.00065 -0.00046 X6 Y6 Z6 X7 Y7 X6 0.26924 Y6 0.00063 0.00145 Z6 0.13433 0.00033 0.13045 X7 -0.01433 -0.00006 0.01259 0.28488 Y7 0.00047 0.00219 0.00034 0.00087 0.00435 Z7 -0.01260 -0.00002 0.00937 -0.13529 -0.00046 X8 0.00060 -0.00001 0.00056 0.00005 0.00001 Y8 -0.00123 -0.00035 -0.00081 -0.00134 0.00102 Z8 -0.00726 0.00015 -0.00362 0.00100 0.00185 X9 0.00678 -0.00021 0.00480 -0.00143 -0.00242 Y9 0.00251 0.00021 0.00166 0.00290 -0.00017 Z9 0.00318 -0.00013 0.00201 -0.00115 -0.00162 Z7 X8 Y8 Z8 X9 Z7 0.12657 X8 0.00185 0.04971 Y8 0.00075 -0.00002 0.00440 Z8 -0.00066 -0.01569 -0.00396 0.35874 X9 0.00075 0.00451 0.00487 0.00449 0.27698 Y9 -0.00163 0.00004 0.00192 0.00808 -0.01070 Z9 0.00035 -0.02211 0.00326 -0.00819 0.14072 Y9 Z9 Y9 0.00217 Z9 -0.00713 0.13530 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 94.89025 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 14 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00901 0.00001 0.00015 -0.00009 0.00006 0.00907 Y1 0.00077 0.00000 -0.00037 0.00076 0.00039 0.00116 Z1 0.00461 -0.00003 0.00012 -0.00014 -0.00002 0.00459 X2 0.00643 0.00023 0.00007 0.00001 0.00008 0.00651 Y2 0.00123 0.00004 -0.00009 0.00070 0.00061 0.00184 Z2 2.81967 0.00000 0.00008 -0.00012 -0.00004 2.81963 X3 2.51799 -0.00043 -0.00034 0.00007 -0.00026 2.51773 Y3 -0.00027 -0.00004 0.00035 -0.00002 0.00033 0.00006 Z3 -1.27265 0.00012 -0.00018 0.00031 0.00013 -1.27252 X4 -1.12385 -0.00004 0.00026 0.00019 0.00045 -1.12341 Y4 -1.63852 0.00000 -0.00052 0.00013 -0.00039 -1.63891 Z4 -0.68650 -0.00001 0.00023 0.00027 0.00050 -0.68601 X5 -1.11939 0.00006 -0.00022 -0.00011 -0.00033 -1.11973 Y5 1.64167 -0.00004 -0.00079 0.00022 -0.00058 1.64109 Z5 -0.69156 0.00000 0.00006 -0.00060 -0.00054 -0.69210 X6 1.76278 -0.00048 -0.00017 -0.00127 -0.00144 1.76134 Y6 0.12336 0.00049 0.00396 -0.01347 -0.00951 0.11385 Z6 3.90181 -0.00029 -0.00038 -0.00057 -0.00095 3.90085 X7 -1.77745 -0.00038 -0.00165 0.00062 -0.00103 -1.77848 Y7 -0.07699 -0.00037 -0.00078 0.00257 0.00179 -0.07520 Z7 3.85103 0.00023 0.00029 0.00023 0.00052 3.85156 X8 2.62934 0.00006 -0.00099 0.00104 0.00005 2.62939 Y8 0.07501 0.00034 -0.00178 0.00627 0.00450 0.07951 Z8 -3.32810 -0.00115 -0.00362 0.00038 -0.00324 -3.33134 X9 4.27271 0.00143 0.00409 -0.00035 0.00375 4.27646 Y9 -0.10739 -0.00044 0.00110 -0.01279 -0.01169 -0.11908 Z9 -0.19954 0.00093 0.00318 -0.00032 0.00287 -0.19667 Item Value Threshold Pt 2 Converged? Maximum Force 0.001430 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.011690 0.001800 NO RMS Displacement 0.003275 0.001200 NO Predicted change in energy=-8.654473D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:31:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004798 0.000614 0.002428 2 2 C 0 0.003445 0.000974 1.492082 3 3 C 0 1.332324 0.000034 -0.673387 4 4 H 0 -0.594483 -0.867272 -0.363018 5 5 H 0 -0.592533 0.868427 -0.366242 6 6 H 0 0.932059 0.060245 2.064243 7 7 H 0 -0.941130 -0.039794 2.038155 8 8 H 0 1.391414 0.042074 -1.762869 9 9 H 0 2.263006 -0.063014 -0.104074 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004798 0.000614 0.002428 2 6 0 0.003445 0.000974 1.492082 3 6 0 1.332324 0.000034 -0.673387 4 1 0 -0.594483 -0.867272 -0.363018 5 1 0 -0.592533 0.868427 -0.366242 6 1 0 0.932059 0.060245 2.064243 7 1 0 -0.941130 -0.039794 2.038155 8 1 0 1.391414 0.042074 -1.762869 9 1 0 2.263006 -0.063014 -0.104074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489654 0.000000 3 C 1.489649 2.540704 0.000000 4 H 1.116206 2.133721 2.135680 0.000000 5 H 1.116163 2.135657 2.133898 1.735703 0.000000 6 H 2.261515 1.092340 2.767392 3.013671 2.980737 7 H 2.245127 1.091824 3.538734 2.563302 2.593745 8 H 2.245150 3.538765 1.091893 2.594278 2.563099 9 H 2.261614 2.767205 1.092823 2.979786 3.015032 6 7 8 9 6 H 0.000000 7 H 1.876040 0.000000 8 H 3.854624 4.460409 0.000000 9 H 2.547197 3.854370 1.876784 0.000000 Interatomic angles: C2-C1-C3=117.0317 C2-C1-H4=109.0929 C3-C1-H4=109.2459 C2-H4-C3= 73.0389 C2-C1-H5=109.2462 C3-C1-H5=109.1095 C2-H5-C3= 73.0359 H4-C1-H5=102.0675 C2-H4-H5= 66.0703 C3-H5-H4= 66.0669 C1-C2-H6=121.536 C3-C1-H6= 92.7644 C3-C2-H6= 90.104 H4-C1-H6=122.6242 H4-C2-H6=135.7008 H4-C3-H6= 74.6083 H5-C1-H6=120.004 H5-C2-H6=132.1419 H5-C3-H6= 73.6377 H4-H5-H6= 74.2123 C1-C2-H7=120.0612 C3-C1-H7=141.8897 C3-C2-H7=151.4936 H4-C1-H7= 93.2484 H4-C2-H7=100.2073 C3-H4-H7= 97.2989 H5-C1-H7= 95.0492 H5-C2-H7=102.0603 C3-H5-H7= 96.4401 H5-H4-H7= 71.2811 C1-H7-H6= 65.8557 H6-C2-H7=118.3929 C3-H6-H7= 97.4407 H4-H7-H6= 83.985 H5-H7-H6= 81.9535 C2-C1-H8=141.89 C1-C3-H8=120.0586 C2-C3-H8=151.4883 H4-C1-H8= 95.0784 C2-H4-H8= 96.4299 H4-C3-H8=102.091 H5-C1-H8= 93.2364 C2-H5-H8= 97.3067 H5-C3-H8=100.1814 H4-H5-H8= 71.3055 H6-C1-H8=117.5889 H6-C3-H8=173.7472 H6-H4-H8= 86.5008 H6-H5-H8= 87.764 H7-C1-H8=166.7756 H7-H4-H8=119.7245 H7-H5-H8=119.7527 C2-C1-H9= 92.7515 C1-C3-H9=121.5084 C2-C3-H9= 90.0824 H4-C1-H9=119.9199 H4-C2-H9= 73.6155 H4-C3-H9=132.0055 H5-C1-H9=122.7299 H5-C2-H9= 74.6539 H5-C3-H9=135.7825 H5-H4-H9= 74.287 H6-C1-H9= 68.5477 C2-H6-H9= 89.753 C3-H9-H6= 89.7528 H4-H9-H6= 65.5415 H5-H6-H9= 65.5603 H7-C1-H9=117.5733 H7-C2-H9=173.7483 H7-H4-H9= 87.7735 H7-H5-H9= 86.4746 H7-H6-H9=120.4843 C1-H8-H9= 65.8479 C2-H9-H8= 97.4296 H8-C3-H9=118.4205 H4-H8-H9= 81.8916 H5-H8-H9= 84.0256 H6-H9-H8=120.4651 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3339009 9.4385480 7.9375431 Leave Link 202 at Mon Mar 23 09:31:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0638200084 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:31:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:31:47 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:31:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9847 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832784225055 Leave Link 401 at Mon Mar 23 09:31:51 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803122863295 DIIS: error= 1.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803122863295 IErMin= 1 ErrMin= 1.97D-04 ErrMax= 1.97D-04 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 1.49D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.65D-05 MaxDP=1.31D-03 OVMax= 1.38D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803130460455 Delta-E= -0.000007597160 Rises=F Damp=F DIIS: error= 3.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803130460455 IErMin= 2 ErrMin= 3.71D-05 ErrMax= 3.71D-05 EMaxC= 1.00D-01 BMatC= 9.42D-07 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-01 0.972D+00 Coeff: 0.282D-01 0.972D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=3.30D-04 DE=-7.60D-06 OVMax= 4.01D-04 Cycle 3 Pass 0 IDiag 1: E= -117.803130800889 Delta-E= -0.000000340434 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803130800889 IErMin= 2 ErrMin= 3.71D-05 ErrMax= 3.85D-05 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 9.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-01 0.460D+00 0.580D+00 Coeff: -0.403D-01 0.460D+00 0.580D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=1.65D-04 DE=-3.40D-07 OVMax= 1.58D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -117.803161794661 Delta-E= -0.000030993772 Rises=F Damp=F DIIS: error= 7.10D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803161794661 IErMin= 1 ErrMin= 7.10D-06 ErrMax= 7.10D-06 EMaxC= 1.00D-01 BMatC= 4.37D-08 BMatP= 4.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=1.65D-04 DE=-3.10D-05 OVMax= 7.24D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803161808695 Delta-E= -0.000000014034 Rises=F Damp=F DIIS: error= 6.96D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803161808695 IErMin= 2 ErrMin= 6.96D-06 ErrMax= 6.96D-06 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 4.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D+00 0.601D+00 Coeff: 0.399D+00 0.601D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=3.06D-05 DE=-1.40D-08 OVMax= 3.23D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803161814857 Delta-E= -0.000000006162 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803161814857 IErMin= 3 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-01 0.193D+00 0.875D+00 Coeff: -0.680D-01 0.193D+00 0.875D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=9.02D-06 DE=-6.16D-09 OVMax= 1.37D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803161815800 Delta-E= -0.000000000942 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803161815800 IErMin= 4 ErrMin= 4.06D-07 ErrMax= 4.06D-07 EMaxC= 1.00D-01 BMatC= 9.23D-11 BMatP= 2.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-01-0.451D-02 0.162D+00 0.879D+00 Coeff: -0.368D-01-0.451D-02 0.162D+00 0.879D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.78D-06 DE=-9.42D-10 OVMax= 3.31D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803161815848 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803161815848 IErMin= 5 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 9.62D-12 BMatP= 9.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02-0.204D-01-0.520D-01 0.188D+00 0.886D+00 Coeff: -0.129D-02-0.204D-01-0.520D-01 0.188D+00 0.886D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.36D-08 MaxDP=8.25D-07 DE=-4.81D-11 OVMax= 1.06D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803161815851 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.20D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803161815851 IErMin= 6 ErrMin= 9.20D-08 ErrMax= 9.20D-08 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 9.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-02-0.975D-02-0.383D-01 0.269D-01 0.440D+00 0.579D+00 Coeff: 0.211D-02-0.975D-02-0.383D-01 0.269D-01 0.440D+00 0.579D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=2.32D-07 DE=-3.47D-12 OVMax= 2.67D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803161815852 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.21D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803161815852 IErMin= 7 ErrMin= 8.21D-09 ErrMax= 8.21D-09 EMaxC= 1.00D-01 BMatC= 2.19D-14 BMatP= 2.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-03-0.180D-02-0.808D-02 0.201D-02 0.827D-01 0.149D+00 Coeff-Com: 0.776D+00 Coeff: 0.570D-03-0.180D-02-0.808D-02 0.201D-02 0.827D-01 0.149D+00 Coeff: 0.776D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.47D-09 MaxDP=1.77D-08 DE=-9.09D-13 OVMax= 3.12D-08 SCF Done: E(UB+HF-LYP) = -117.803161816 A.U. after 10 cycles Convg = 0.1469D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168077033332D+02 PE=-4.102584587814D+02 EE= 1.065837736239D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0524 Leave Link 502 at Mon Mar 23 09:32:08 2009, MaxMem= 157286400 cpu: 15.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:32:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:32:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:32:19 2009, MaxMem= 157286400 cpu: 4.6 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30471968D-01-5.83473282D-04-8.00358410D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004904 0.000006568 -0.000005563 2 6 -0.000160382 -0.000017456 -0.000142083 3 6 0.000052001 -0.000007401 0.000082888 4 1 -0.000001873 0.000000992 0.000000347 5 1 0.000004158 -0.000003099 -0.000001117 6 1 0.000215379 0.000076382 0.000113293 7 1 -0.000065600 -0.000036891 0.000020531 8 1 0.000018587 0.000032400 -0.000010693 9 1 -0.000067174 -0.000051495 -0.000057604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215379 RMS 0.000071779 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000005( 1) 0.000007( 10) -0.000006( 19) 2 C -0.000160( 2) -0.000017( 11) -0.000142( 20) 3 C 0.000052( 3) -0.000007( 12) 0.000083( 21) 4 H -0.000002( 4) 0.000001( 13) 0.000000( 22) 5 H 0.000004( 5) -0.000003( 14) -0.000001( 23) 6 H 0.000215( 6) 0.000076( 15) 0.000113( 24) 7 H -0.000066( 7) -0.000037( 16) 0.000021( 25) 8 H 0.000019( 8) 0.000032( 17) -0.000011( 26) 9 H -0.000067( 9) -0.000051( 18) -0.000058( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000215379 RMS 0.000071779 Leave Link 716 at Mon Mar 23 09:32:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 5 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48032 Y1 0.00001 0.42060 Z1 -0.00752 -0.00001 0.48810 X2 -0.07817 0.00016 -0.00109 0.63591 Y2 0.00023 -0.03821 -0.00013 0.00413 0.04410 Z2 0.00740 0.00012 -0.23760 0.00670 0.00097 X3 -0.20131 -0.00025 0.07001 -0.00973 -0.00564 Y3 0.00022 -0.03819 -0.00002 0.00249 0.00205 Z3 0.06140 -0.00008 -0.11273 0.02764 0.00036 X4 -0.09967 -0.10220 -0.03705 0.00015 -0.00080 Y4 -0.09764 -0.17599 -0.05984 0.00143 0.00284 Z4 -0.03702 -0.06262 -0.06195 -0.01706 -0.01896 X5 -0.09977 0.10222 -0.03699 -0.00009 0.00084 Y5 0.09772 -0.17596 0.05976 -0.00129 0.00272 Z5 -0.03706 0.06260 -0.06192 -0.01715 0.01899 X6 0.00311 -0.00021 0.00474 -0.27563 -0.00301 Y6 -0.00021 0.00564 0.00014 -0.00320 -0.00595 Z6 -0.02131 -0.00013 -0.00750 -0.13175 -0.00174 X7 0.00420 0.00003 -0.00553 -0.27416 -0.00110 Y7 -0.00008 -0.00176 0.00001 -0.00097 -0.00780 Z7 0.02641 0.00001 -0.00665 0.12274 0.00074 X8 0.00396 -0.00002 0.02655 -0.00650 -0.00007 Y8 0.00026 -0.00163 -0.00010 0.00277 0.00110 Z8 -0.00439 -0.00007 -0.00770 0.00358 -0.00389 X9 -0.01267 0.00027 -0.01313 0.00823 0.00543 Y9 -0.00053 0.00550 0.00019 -0.00553 -0.00085 Z9 0.01209 0.00017 0.00794 0.00639 0.00366 Z2 X3 Y3 Z3 X4 Z2 0.54865 X3 -0.00464 0.56697 Y3 0.00041 -0.00484 0.04403 Z3 -0.02377 0.04513 -0.00037 0.60827 X4 -0.00345 -0.02267 -0.01725 -0.00537 0.11662 Y4 -0.00190 -0.00098 0.00285 0.00221 0.10777 Z4 -0.01800 0.00812 0.00793 0.00468 0.04204 X5 -0.00328 -0.02210 0.01727 -0.00588 0.00714 Y5 0.00172 0.00060 0.00275 -0.00171 0.01172 Z5 -0.01793 0.00836 -0.00791 0.00448 0.00277 X6 -0.13340 0.01284 -0.00161 0.00451 0.00013 Y6 -0.00090 0.00434 -0.00070 -0.00051 -0.00011 Z6 -0.13152 0.00317 -0.00098 0.00444 -0.00070 X7 0.12508 -0.00585 -0.00092 0.00277 0.00026 Y7 -0.00001 0.00155 0.00088 0.00001 0.00049 Z7 -0.12303 -0.00043 0.00056 -0.00724 -0.00020 X8 -0.00026 -0.05312 -0.00011 0.00974 0.00075 Y8 0.00037 -0.00498 -0.00754 0.00058 0.00080 Z8 -0.00480 0.00590 -0.00288 -0.33727 0.00007 X9 0.00584 -0.26503 0.00475 -0.13994 -0.00272 Y9 -0.00077 0.01021 -0.00614 -0.00049 -0.00042 Z9 0.00799 -0.13562 0.00327 -0.14086 0.00188 Y4 Z4 X5 Y5 Z5 Y4 0.19880 Z4 0.06603 0.07377 X5 -0.01172 0.00277 0.11665 Y5 -0.02683 0.00718 -0.10777 0.19874 Z5 -0.00719 0.00431 0.04203 -0.06599 0.07374 X6 0.00083 0.00035 0.00007 -0.00070 0.00032 Y6 -0.00149 -0.00048 0.00006 -0.00138 0.00045 Z6 0.00047 -0.00340 -0.00070 -0.00043 -0.00339 X7 0.00003 0.00044 0.00058 -0.00031 0.00057 Y7 0.00065 0.00072 -0.00049 0.00068 -0.00072 Z7 -0.00051 0.00074 -0.00037 0.00066 0.00067 X8 -0.00043 -0.00044 0.00069 0.00050 -0.00047 Y8 0.00063 0.00008 -0.00077 0.00051 -0.00006 Z8 0.00027 0.00030 0.00077 -0.00084 0.00059 X9 0.00071 0.00080 -0.00317 -0.00046 0.00062 Y9 -0.00148 0.00011 0.00036 -0.00124 -0.00016 Z9 0.00045 -0.00047 0.00165 -0.00035 -0.00056 X6 Y6 Z6 X7 Y7 X6 0.28291 Y6 0.00251 0.00163 Z6 0.14202 0.00145 0.13475 X7 -0.01272 0.00071 0.01313 0.28119 Y7 0.00046 0.00224 0.00030 0.00052 0.00432 Z7 -0.01434 -0.00054 0.00859 -0.13347 -0.00028 X8 0.00099 -0.00001 0.00081 0.00046 0.00005 Y8 -0.00171 -0.00046 -0.00105 -0.00109 0.00104 Z8 0.00519 0.00311 0.00252 -0.00644 0.00103 X9 -0.01170 -0.00410 -0.00466 0.00604 -0.00153 Y9 0.00345 0.00046 0.00211 0.00215 -0.00025 Z9 -0.00941 -0.00272 -0.00448 0.00345 -0.00106 Z7 X8 Y8 Z8 X9 Z7 0.12574 X8 0.00161 0.04969 Y8 0.00066 -0.00006 0.00439 Z8 0.00241 -0.01450 -0.00371 0.34965 X9 -0.00194 0.00308 0.00478 0.00981 0.27795 Y9 -0.00130 0.00014 0.00195 0.00697 -0.00984 Z9 -0.00122 -0.02304 0.00323 -0.00570 0.14261 Y9 Z9 Y9 0.00204 Z9 -0.00666 0.13736 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 106.66330 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 26 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00907 0.00000 0.00000 0.00003 0.00003 0.00909 Y1 0.00116 0.00000 -0.00003 -0.00046 -0.00048 0.00068 Z1 0.00459 0.00000 0.00000 0.00007 0.00007 0.00466 X2 0.00651 -0.00004 -0.00001 0.00008 0.00007 0.00658 Y2 0.00184 -0.00001 -0.00004 -0.00042 -0.00046 0.00138 Z2 2.81963 -0.00004 0.00000 0.00006 0.00007 2.81969 X3 2.51773 0.00001 0.00002 -0.00015 -0.00013 2.51760 Y3 0.00006 0.00000 -0.00003 0.00036 0.00033 0.00040 Z3 -1.27252 0.00002 -0.00001 -0.00011 -0.00011 -1.27263 X4 -1.12341 0.00000 -0.00003 0.00010 0.00006 -1.12335 Y4 -1.63891 0.00000 0.00003 -0.00034 -0.00031 -1.63922 Z4 -0.68601 0.00000 -0.00003 -0.00009 -0.00012 -0.68613 X5 -1.11973 0.00000 0.00003 -0.00015 -0.00012 -1.11984 Y5 1.64109 0.00000 0.00004 -0.00040 -0.00036 1.64073 Z5 -0.69210 0.00000 0.00003 0.00035 0.00038 -0.69172 X6 1.76134 0.00021 0.00010 0.00056 0.00066 1.76200 Y6 0.11385 0.00003 0.00075 0.00649 0.00724 0.12109 Z6 3.90085 0.00011 0.00007 0.00006 0.00013 3.90098 X7 -1.77848 -0.00007 0.00008 -0.00028 -0.00020 -1.77867 Y7 -0.07520 0.00001 -0.00020 -0.00157 -0.00177 -0.07697 Z7 3.85156 0.00002 -0.00004 0.00015 0.00011 3.85167 X8 2.62939 0.00001 0.00001 -0.00018 -0.00018 2.62922 Y8 0.07951 -0.00002 -0.00023 -0.00271 -0.00293 0.07657 Z8 -3.33134 -0.00003 0.00025 -0.00064 -0.00038 -3.33172 X9 4.27646 -0.00005 -0.00029 0.00045 0.00016 4.27662 Y9 -0.11908 0.00002 0.00070 0.00468 0.00537 -0.11371 Z9 -0.19667 -0.00005 -0.00022 -0.00013 -0.00035 -0.19702 Item Value Threshold Pt 2 Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007242 0.001800 NO RMS Displacement 0.001875 0.001200 NO Predicted change in energy=-1.441808D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:32:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004811 0.000359 0.002464 2 2 C 0 0.003483 0.000732 1.492117 3 3 C 0 1.332254 0.000210 -0.673448 4 4 H 0 -0.594449 -0.867439 -0.363082 5 5 H 0 -0.592596 0.868236 -0.366042 6 6 H 0 0.932409 0.064077 2.064310 7 7 H 0 -0.941234 -0.040733 2.038216 8 8 H 0 1.391322 0.040521 -1.763072 9 9 H 0 2.263089 -0.060170 -0.104259 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004811 0.000359 0.002464 2 6 0 0.003483 0.000732 1.492117 3 6 0 1.332254 0.000210 -0.673448 4 1 0 -0.594449 -0.867439 -0.363082 5 1 0 -0.592596 0.868236 -0.366042 6 1 0 0.932409 0.064077 2.064310 7 1 0 -0.941234 -0.040733 2.038216 8 1 0 1.391322 0.040521 -1.763072 9 1 0 2.263089 -0.060170 -0.104259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489654 0.000000 3 C 1.489618 2.540729 0.000000 4 H 1.116159 2.133778 2.135726 0.000000 5 H 1.116200 2.135563 2.133780 1.735679 0.000000 6 H 2.261793 1.092850 2.767539 3.015170 2.979752 7 H 2.245212 1.091985 3.538862 2.563188 2.593883 8 H 2.245249 3.538917 1.091968 2.593771 2.563735 9 H 2.261608 2.767299 1.092737 2.980636 3.014201 6 7 8 9 6 H 0.000000 7 H 1.876753 0.000000 8 H 3.854868 4.460628 0.000000 9 H 2.547320 3.854641 1.876640 0.000000 Interatomic angles: C2-C1-C3=117.0355 C2-C1-H4=109.1001 C3-C1-H4=109.2543 C2-H4-C3= 73.0378 C2-C1-H5=109.2366 C3-C1-H5=109.1003 C2-H5-C3= 73.041 H4-C1-H5=102.0661 C2-H4-H5= 66.0659 C3-H5-H4= 66.0717 C1-C2-H6=121.5226 C3-C1-H6= 92.7612 C3-C2-H6= 90.0995 H4-C1-H6=122.7275 H4-C2-H6=135.807 H4-C3-H6= 74.6497 H5-C1-H6=119.9044 H5-C2-H6=132.0111 H5-C3-H6= 73.6064 H4-H5-H6= 74.293 C1-C2-H7=120.0568 C3-C1-H7=141.897 C3-C2-H7=151.4861 H4-C1-H7= 93.2386 H4-C2-H7=100.1907 C3-H4-H7= 97.3059 H5-C1-H7= 95.0517 H5-C2-H7=102.0687 C3-H5-H7= 96.4437 H5-H4-H7= 71.2894 C1-H7-H6= 65.8531 H6-C2-H7=118.4069 C3-H6-H7= 97.423 H4-H7-H6= 84.0286 H5-H7-H6= 81.902 C2-C1-H8=141.8957 C1-C3-H8=120.0645 C2-C3-H8=151.497 H4-C1-H8= 95.0443 C2-H4-H8= 96.4491 H4-C3-H8=102.0523 H5-C1-H8= 93.2675 C2-H5-H8= 97.2958 H5-C3-H8=100.2262 H4-H5-H8= 71.2706 H6-C1-H8=117.5851 H6-C3-H8=173.7617 H6-H4-H8= 86.4853 H6-H5-H8= 87.7807 H7-C1-H8=166.7839 H7-H4-H8=119.758 H7-H5-H8=119.7328 C2-C1-H9= 92.7562 C1-C3-H9=121.5171 C2-C3-H9= 90.0884 H4-C1-H9=119.9895 H4-C2-H9= 73.6383 H4-C3-H9=132.0921 H5-C1-H9=122.6603 H5-C2-H9= 74.628 H5-C3-H9=135.7142 H5-H4-H9= 74.2338 H6-C1-H9= 68.5468 C2-H6-H9= 89.7405 C3-H9-H6= 89.7567 H4-H9-H6= 65.564 H5-H6-H9= 65.5539 H7-C1-H9=117.5833 H7-C2-H9=173.7588 H7-H4-H9= 87.7651 H7-H5-H9= 86.4972 H7-H6-H9=120.4614 C1-H8-H9= 65.8476 C2-H9-H8= 97.4361 H8-C3-H9=118.4067 H4-H8-H9= 81.9384 H5-H8-H9= 83.9803 H6-H9-H8=120.4786 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3331985 9.4381921 7.9372672 Leave Link 202 at Mon Mar 23 09:32:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0617425619 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:32:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:32:31 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:32:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9847 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832748867771 Leave Link 401 at Mon Mar 23 09:32:34 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803128825278 DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803128825278 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 3.73D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=8.64D-04 OVMax= 8.44D-04 Cycle 2 Pass 0 IDiag 1: E= -117.803131108832 Delta-E= -0.000002283555 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803131108832 IErMin= 2 ErrMin= 2.13D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 3.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=1.33D-04 DE=-2.28D-06 OVMax= 2.13D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -117.803161950305 Delta-E= -0.000030841472 Rises=F Damp=F DIIS: error= 8.03D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803161950305 IErMin= 1 ErrMin= 8.03D-06 ErrMax= 8.03D-06 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 4.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=1.33D-04 DE=-3.08D-05 OVMax= 7.63D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803161961613 Delta-E= -0.000000011309 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803161961613 IErMin= 2 ErrMin= 6.61D-06 ErrMax= 6.61D-06 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 4.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D+00 0.570D+00 Coeff: 0.430D+00 0.570D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=3.59D-05 DE=-1.13D-08 OVMax= 3.12D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803161968721 Delta-E= -0.000000007108 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803161968721 IErMin= 3 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-01 0.145D+00 0.926D+00 Coeff: -0.709D-01 0.145D+00 0.926D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=8.54D-06 DE=-7.11D-09 OVMax= 1.14D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803161969402 Delta-E= -0.000000000682 Rises=F Damp=F DIIS: error= 5.11D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803161969402 IErMin= 4 ErrMin= 5.11D-07 ErrMax= 5.11D-07 EMaxC= 1.00D-01 BMatC= 8.26D-11 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-01 0.826D-02 0.207D+00 0.820D+00 Coeff: -0.354D-01 0.826D-02 0.207D+00 0.820D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=2.94D-06 DE=-6.82D-10 OVMax= 3.67D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803161969439 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803161969439 IErMin= 5 ErrMin= 1.82D-07 ErrMax= 1.82D-07 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 8.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.933D-04-0.206D-01-0.838D-01 0.266D+00 0.839D+00 Coeff: -0.933D-04-0.206D-01-0.838D-01 0.266D+00 0.839D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.97D-08 MaxDP=9.74D-07 DE=-3.66D-11 OVMax= 1.15D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803161969446 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 7.67D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803161969446 IErMin= 6 ErrMin= 7.67D-08 ErrMax= 7.67D-08 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-02-0.101D-01-0.518D-01 0.670D-01 0.388D+00 0.604D+00 Coeff: 0.231D-02-0.101D-01-0.518D-01 0.670D-01 0.388D+00 0.604D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=2.02D-07 DE=-6.57D-12 OVMax= 2.31D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803161969446 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803161969446 IErMin= 7 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 2.89D-14 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-03-0.190D-02-0.106D-01 0.629D-02 0.727D-01 0.163D+00 Coeff-Com: 0.769D+00 Coeff: 0.663D-03-0.190D-02-0.106D-01 0.629D-02 0.727D-01 0.163D+00 Coeff: 0.769D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.75D-09 MaxDP=2.86D-08 DE=-4.55D-13 OVMax= 4.61D-08 SCF Done: E(UB+HF-LYP) = -117.803161969 A.U. after 9 cycles Convg = 0.1754D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168068906111D+02 PE=-4.102537245031D+02 EE= 1.065819293607D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0524 Leave Link 502 at Mon Mar 23 09:32:51 2009, MaxMem= 157286400 cpu: 14.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:32:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:32:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:33:01 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30552468D-01 4.40441399D-04-8.01062008D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011250 -0.000006151 -0.000008651 2 6 0.000046380 0.000022698 0.000058408 3 6 0.000041925 -0.000013501 -0.000010311 4 1 -0.000000053 -0.000000714 0.000000801 5 1 -0.000000831 0.000003597 -0.000003748 6 1 -0.000093888 0.000048291 -0.000046292 7 1 0.000045068 -0.000038945 -0.000016612 8 1 -0.000002748 0.000038842 0.000037559 9 1 -0.000024604 -0.000054117 -0.000011154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093888 RMS 0.000034476 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000011( 1) -0.000006( 10) -0.000009( 19) 2 C 0.000046( 2) 0.000023( 11) 0.000058( 20) 3 C 0.000042( 3) -0.000014( 12) -0.000010( 21) 4 H 0.000000( 4) -0.000001( 13) 0.000001( 22) 5 H -0.000001( 5) 0.000004( 14) -0.000004( 23) 6 H -0.000094( 6) 0.000048( 15) -0.000046( 24) 7 H 0.000045( 7) -0.000039( 16) -0.000017( 25) 8 H -0.000003( 8) 0.000039( 17) 0.000038( 26) 9 H -0.000025( 9) -0.000054( 18) -0.000011( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000093888 RMS 0.000034476 Leave Link 716 at Mon Mar 23 09:33:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 6 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48032 Y1 0.00001 0.42060 Z1 -0.00752 -0.00001 0.48810 X2 -0.07817 0.00016 -0.00109 0.63591 Y2 0.00023 -0.03821 -0.00013 0.00413 0.04410 Z2 0.00740 0.00012 -0.23760 0.00670 0.00097 X3 -0.20131 -0.00025 0.07001 -0.00973 -0.00564 Y3 0.00022 -0.03819 -0.00002 0.00249 0.00205 Z3 0.06140 -0.00008 -0.11273 0.02764 0.00036 X4 -0.09967 -0.10220 -0.03705 0.00015 -0.00080 Y4 -0.09764 -0.17599 -0.05984 0.00143 0.00284 Z4 -0.03702 -0.06262 -0.06195 -0.01706 -0.01896 X5 -0.09977 0.10222 -0.03699 -0.00009 0.00084 Y5 0.09772 -0.17596 0.05976 -0.00129 0.00272 Z5 -0.03706 0.06260 -0.06192 -0.01715 0.01899 X6 0.00311 -0.00021 0.00474 -0.27563 -0.00301 Y6 -0.00021 0.00564 0.00014 -0.00320 -0.00595 Z6 -0.02131 -0.00013 -0.00750 -0.13175 -0.00174 X7 0.00420 0.00003 -0.00553 -0.27416 -0.00110 Y7 -0.00008 -0.00176 0.00001 -0.00097 -0.00780 Z7 0.02641 0.00001 -0.00665 0.12274 0.00074 X8 0.00396 -0.00002 0.02655 -0.00650 -0.00007 Y8 0.00026 -0.00163 -0.00010 0.00277 0.00110 Z8 -0.00439 -0.00007 -0.00770 0.00358 -0.00389 X9 -0.01267 0.00027 -0.01313 0.00823 0.00543 Y9 -0.00053 0.00550 0.00019 -0.00553 -0.00085 Z9 0.01209 0.00017 0.00794 0.00639 0.00366 Z2 X3 Y3 Z3 X4 Z2 0.54865 X3 -0.00464 0.56697 Y3 0.00041 -0.00484 0.04403 Z3 -0.02377 0.04513 -0.00037 0.60827 X4 -0.00345 -0.02267 -0.01725 -0.00537 0.11662 Y4 -0.00190 -0.00098 0.00285 0.00221 0.10777 Z4 -0.01800 0.00812 0.00793 0.00468 0.04204 X5 -0.00328 -0.02210 0.01727 -0.00588 0.00714 Y5 0.00172 0.00060 0.00275 -0.00171 0.01172 Z5 -0.01793 0.00836 -0.00791 0.00448 0.00277 X6 -0.13340 0.01284 -0.00161 0.00451 0.00013 Y6 -0.00090 0.00434 -0.00070 -0.00051 -0.00011 Z6 -0.13152 0.00317 -0.00098 0.00444 -0.00070 X7 0.12508 -0.00585 -0.00092 0.00277 0.00026 Y7 -0.00001 0.00155 0.00088 0.00001 0.00049 Z7 -0.12303 -0.00043 0.00056 -0.00724 -0.00020 X8 -0.00026 -0.05312 -0.00011 0.00974 0.00075 Y8 0.00037 -0.00498 -0.00754 0.00058 0.00080 Z8 -0.00480 0.00590 -0.00288 -0.33727 0.00007 X9 0.00584 -0.26503 0.00475 -0.13994 -0.00272 Y9 -0.00077 0.01021 -0.00614 -0.00049 -0.00042 Z9 0.00799 -0.13562 0.00327 -0.14086 0.00188 Y4 Z4 X5 Y5 Z5 Y4 0.19880 Z4 0.06603 0.07377 X5 -0.01172 0.00277 0.11665 Y5 -0.02683 0.00718 -0.10777 0.19874 Z5 -0.00719 0.00431 0.04203 -0.06599 0.07374 X6 0.00083 0.00035 0.00007 -0.00070 0.00032 Y6 -0.00149 -0.00048 0.00006 -0.00138 0.00045 Z6 0.00047 -0.00340 -0.00070 -0.00043 -0.00339 X7 0.00003 0.00044 0.00058 -0.00031 0.00057 Y7 0.00065 0.00072 -0.00049 0.00068 -0.00072 Z7 -0.00051 0.00074 -0.00037 0.00066 0.00067 X8 -0.00043 -0.00044 0.00069 0.00050 -0.00047 Y8 0.00063 0.00008 -0.00077 0.00051 -0.00006 Z8 0.00027 0.00030 0.00077 -0.00084 0.00059 X9 0.00071 0.00080 -0.00317 -0.00046 0.00062 Y9 -0.00148 0.00011 0.00036 -0.00124 -0.00016 Z9 0.00045 -0.00047 0.00165 -0.00035 -0.00056 X6 Y6 Z6 X7 Y7 X6 0.28291 Y6 0.00251 0.00163 Z6 0.14202 0.00145 0.13475 X7 -0.01272 0.00071 0.01313 0.28119 Y7 0.00046 0.00224 0.00030 0.00052 0.00432 Z7 -0.01434 -0.00054 0.00859 -0.13347 -0.00028 X8 0.00099 -0.00001 0.00081 0.00046 0.00005 Y8 -0.00171 -0.00046 -0.00105 -0.00109 0.00104 Z8 0.00519 0.00311 0.00252 -0.00644 0.00103 X9 -0.01170 -0.00410 -0.00466 0.00604 -0.00153 Y9 0.00345 0.00046 0.00211 0.00215 -0.00025 Z9 -0.00941 -0.00272 -0.00448 0.00345 -0.00106 Z7 X8 Y8 Z8 X9 Z7 0.12574 X8 0.00161 0.04969 Y8 0.00066 -0.00006 0.00439 Z8 0.00241 -0.01450 -0.00371 0.34965 X9 -0.00194 0.00308 0.00478 0.00981 0.27795 Y9 -0.00130 0.00014 0.00195 0.00697 -0.00984 Z9 -0.00122 -0.02304 0.00323 -0.00570 0.14261 Y9 Z9 Y9 0.00204 Z9 -0.00666 0.13736 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 129.23473 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 22 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00909 0.00000 0.00000 -0.00002 -0.00002 0.00907 Y1 0.00068 0.00000 0.00000 0.00019 0.00019 0.00086 Z1 0.00466 0.00000 0.00000 -0.00002 -0.00002 0.00463 X2 0.00658 0.00002 0.00000 -0.00001 -0.00001 0.00657 Y2 0.00138 0.00000 0.00000 0.00018 0.00018 0.00156 Z2 2.81969 0.00002 0.00000 -0.00002 -0.00002 2.81967 X3 2.51760 0.00001 0.00000 0.00005 0.00005 2.51765 Y3 0.00040 0.00000 0.00000 -0.00010 -0.00010 0.00030 Z3 -1.27263 -0.00001 0.00000 0.00004 0.00004 -1.27259 X4 -1.12335 0.00000 0.00000 0.00001 0.00001 -1.12334 Y4 -1.63922 0.00000 0.00000 0.00008 0.00008 -1.63914 Z4 -0.68613 0.00000 0.00000 0.00007 0.00007 -0.68606 X5 -1.11984 0.00000 0.00000 0.00000 0.00000 -1.11985 Y5 1.64073 0.00000 0.00000 0.00011 0.00011 1.64084 Z5 -0.69172 0.00000 0.00000 -0.00015 -0.00015 -0.69187 X6 1.76200 -0.00009 0.00000 -0.00028 -0.00028 1.76172 Y6 0.12109 -0.00001 0.00000 -0.00262 -0.00262 0.11847 Z6 3.90098 -0.00005 0.00000 -0.00005 -0.00005 3.90093 X7 -1.77867 0.00004 0.00000 0.00015 0.00015 -1.77852 Y7 -0.07697 0.00000 0.00000 0.00092 0.00092 -0.07605 Z7 3.85167 -0.00001 0.00000 -0.00004 -0.00004 3.85163 X8 2.62922 -0.00001 0.00000 0.00002 0.00002 2.62924 Y8 0.07657 0.00000 0.00000 0.00094 0.00094 0.07751 Z8 -3.33172 0.00003 0.00000 0.00020 0.00020 -3.33152 X9 4.27662 -0.00001 0.00000 -0.00016 -0.00016 4.27646 Y9 -0.11371 0.00000 0.00000 -0.00261 -0.00261 -0.11631 Z9 -0.19702 0.00000 0.00000 0.00004 0.00004 -0.19699 Item Value Threshold Pt 2 Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002624 0.001800 NO RMS Displacement 0.000763 0.001200 YES Predicted change in energy=-2.584952D-08 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:33:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004802 0.000457 0.002452 2 2 C 0 0.003476 0.000827 1.492106 3 3 C 0 1.332281 0.000158 -0.673428 4 4 H 0 -0.594443 -0.867396 -0.363046 5 5 H 0 -0.592599 0.868294 -0.366121 6 6 H 0 0.932263 0.062689 2.064284 7 7 H 0 -0.941153 -0.040246 2.038196 8 8 H 0 1.391332 0.041019 -1.762964 9 9 H 0 2.263004 -0.061551 -0.104240 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004802 0.000457 0.002452 2 6 0 0.003476 0.000827 1.492106 3 6 0 1.332281 0.000158 -0.673428 4 1 0 -0.594443 -0.867396 -0.363046 5 1 0 -0.592599 0.868294 -0.366121 6 1 0 0.932263 0.062689 2.064284 7 1 0 -0.941153 -0.040246 2.038196 8 1 0 1.391332 0.041019 -1.762964 9 1 0 2.263004 -0.061551 -0.104240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489655 0.000000 3 C 1.489636 2.540720 0.000000 4 H 1.116178 2.133754 2.135709 0.000000 5 H 1.116187 2.135606 2.133837 1.735693 0.000000 6 H 2.261682 1.092638 2.767488 3.014601 2.980112 7 H 2.245160 1.091891 3.538791 2.563269 2.593776 8 H 2.245173 3.538819 1.091900 2.593895 2.563500 9 H 2.261571 2.767251 1.092715 2.980163 3.014574 6 7 8 9 6 H 0.000000 7 H 1.876423 0.000000 8 H 3.854742 4.460483 0.000000 9 H 2.547313 3.854492 1.876619 0.000000 Interatomic angles: C2-C1-C3=117.0337 C2-C1-H4=109.0971 C3-C1-H4=109.2506 C2-H4-C3= 73.0383 C2-C1-H5=109.2407 C3-C1-H5=109.1042 C2-H5-C3= 73.0387 H4-C1-H5=102.0669 C2-H4-H5= 66.0678 C3-H5-H4= 66.0695 C1-C2-H6=121.5285 C3-C1-H6= 92.7626 C3-C2-H6= 90.1019 H4-C1-H6=122.6886 H4-C2-H6=135.7685 H4-C3-H6= 74.6339 H5-C1-H6=119.9414 H5-C2-H6=132.0602 H5-C3-H6= 73.6176 H4-H5-H6= 74.2627 C1-C2-H7=120.0591 C3-C1-H7=141.8934 C3-C2-H7=151.4901 H4-C1-H7= 93.2455 H4-C2-H7=100.2007 C3-H4-H7= 97.3012 H5-C1-H7= 95.0485 H5-C2-H7=102.0628 C3-H5-H7= 96.4428 H5-H4-H7= 71.2833 C1-H7-H6= 65.8552 H6-C2-H7=118.4 C3-H6-H7= 97.4302 H4-H7-H6= 84.0121 H5-H7-H6= 81.9236 C2-C1-H8=141.8931 C1-C3-H8=120.0612 C2-C3-H8=151.4931 H4-C1-H8= 95.0552 C2-H4-H8= 96.4424 H4-C3-H8=102.064 H5-C1-H8= 93.2581 C2-H5-H8= 97.2981 H5-C3-H8=100.2104 H4-H5-H8= 71.2812 H6-C1-H8=117.5867 H6-C3-H8=173.7574 H6-H4-H8= 86.4915 H6-H5-H8= 87.7736 H7-C1-H8=166.7797 H7-H4-H8=119.7437 H7-H5-H8=119.7394 C2-C1-H9= 92.7554 C1-C3-H9=121.5138 C2-C3-H9= 90.0866 H4-C1-H9=119.9542 H4-C2-H9= 73.6255 H4-C3-H9=132.0489 H5-C1-H9=122.6944 H5-C2-H9= 74.6398 H5-C3-H9=135.75 H5-H4-H9= 74.2603 H6-C1-H9= 68.5492 C2-H6-H9= 89.7428 C3-H9-H6= 89.7546 H4-H9-H6= 65.5574 H5-H6-H9= 65.5576 H7-C1-H9=117.5797 H7-C2-H9=173.7545 H7-H4-H9= 87.7695 H7-H5-H9= 86.487 H7-H6-H9=120.4683 C1-H8-H9= 65.8483 C2-H9-H8= 97.4344 H8-C3-H9=118.4125 H4-H8-H9= 81.9186 H5-H8-H9= 84.0008 H6-H9-H8=120.4731 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3338603 9.4383537 7.9374159 Leave Link 202 at Mon Mar 23 09:33:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0629531555 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:33:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:33:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:33:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9847 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832771257645 Leave Link 401 at Mon Mar 23 09:33:16 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803130835102 DIIS: error= 4.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803130835102 IErMin= 1 ErrMin= 4.87D-05 ErrMax= 4.87D-05 EMaxC= 1.00D-01 BMatC= 6.19D-07 BMatP= 6.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=3.12D-04 OVMax= 3.10D-04 Cycle 2 Pass 0 IDiag 1: E= -117.803131213185 Delta-E= -0.000000378083 Rises=F Damp=F DIIS: error= 7.57D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803131213185 IErMin= 2 ErrMin= 7.57D-06 ErrMax= 7.57D-06 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 6.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.110D+01 Coeff: -0.102D+00 0.110D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=4.69D-05 DE=-3.78D-07 OVMax= 8.05D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -117.803161983704 Delta-E= -0.000030770519 Rises=F Damp=F DIIS: error= 5.69D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803161983704 IErMin= 1 ErrMin= 5.69D-06 ErrMax= 5.69D-06 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=4.69D-05 DE=-3.08D-05 OVMax= 4.44D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803161990012 Delta-E= -0.000000006308 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803161990012 IErMin= 2 ErrMin= 3.24D-06 ErrMax= 3.24D-06 EMaxC= 1.00D-01 BMatC= 6.26D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D+00 0.704D+00 Coeff: 0.296D+00 0.704D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.22D-07 MaxDP=1.87D-05 DE=-6.31D-09 OVMax= 1.82D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803161991360 Delta-E= -0.000000001348 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803161991360 IErMin= 3 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 6.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-01 0.322D+00 0.715D+00 Coeff: -0.374D-01 0.322D+00 0.715D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=7.08D-06 DE=-1.35D-09 OVMax= 6.89D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803161991809 Delta-E= -0.000000000449 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803161991809 IErMin= 4 ErrMin= 1.98D-07 ErrMax= 1.98D-07 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.458D-01 0.137D+00 0.831D+00 Coeff: -0.138D-01 0.458D-01 0.137D+00 0.831D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.93D-08 MaxDP=1.02D-06 DE=-4.49D-10 OVMax= 1.42D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803161991818 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803161991818 IErMin= 5 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 5.16D-12 BMatP= 1.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.372D-01-0.703D-01 0.295D+00 0.812D+00 Coeff: 0.120D-02-0.372D-01-0.703D-01 0.295D+00 0.812D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=4.99D-07 DE=-8.24D-12 OVMax= 7.42D-07 Cycle 8 Pass 1 IDiag 1: E= -117.803161991820 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.37D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803161991820 IErMin= 6 ErrMin= 4.37D-08 ErrMax= 4.37D-08 EMaxC= 1.00D-01 BMatC= 6.77D-13 BMatP= 5.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-02-0.216D-01-0.464D-01 0.333D-01 0.339D+00 0.693D+00 Coeff: 0.208D-02-0.216D-01-0.464D-01 0.333D-01 0.339D+00 0.693D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.52D-09 MaxDP=1.19D-07 DE=-2.02D-12 OVMax= 1.78D-07 SCF Done: E(UB+HF-LYP) = -117.803161992 A.U. after 8 cycles Convg = 0.7515D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168073764432D+02 PE=-4.102564865884D+02 EE= 1.065829949978D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0524 Leave Link 502 at Mon Mar 23 09:33:30 2009, MaxMem= 157286400 cpu: 13.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:33:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:33:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:33:41 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30516202D-01-1.44670708D-05-8.00798509D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001974 0.000000449 -0.000007544 2 6 -0.000023990 0.000010490 -0.000032311 3 6 0.000009862 -0.000014607 0.000032808 4 1 -0.000001162 -0.000000009 0.000000590 5 1 0.000002113 -0.000000588 -0.000002269 6 1 0.000035345 0.000059266 0.000018584 7 1 -0.000017608 -0.000040498 0.000007111 8 1 0.000007239 0.000039388 -0.000007864 9 1 -0.000009826 -0.000053891 -0.000009105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059266 RMS 0.000023607 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000002( 1) 0.000000( 10) -0.000008( 19) 2 C -0.000024( 2) 0.000010( 11) -0.000032( 20) 3 C 0.000010( 3) -0.000015( 12) 0.000033( 21) 4 H -0.000001( 4) 0.000000( 13) 0.000001( 22) 5 H 0.000002( 5) -0.000001( 14) -0.000002( 23) 6 H 0.000035( 6) 0.000059( 15) 0.000019( 24) 7 H -0.000018( 7) -0.000040( 16) 0.000007( 25) 8 H 0.000007( 8) 0.000039( 17) -0.000008( 26) 9 H -0.000010( 9) -0.000054( 18) -0.000009( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000059266 RMS 0.000023607 Leave Link 716 at Mon Mar 23 09:33:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 7 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48032 Y1 0.00001 0.42060 Z1 -0.00752 -0.00001 0.48810 X2 -0.07817 0.00016 -0.00109 0.63591 Y2 0.00023 -0.03821 -0.00013 0.00413 0.04410 Z2 0.00740 0.00012 -0.23760 0.00670 0.00097 X3 -0.20131 -0.00025 0.07001 -0.00973 -0.00564 Y3 0.00022 -0.03819 -0.00002 0.00249 0.00205 Z3 0.06140 -0.00008 -0.11273 0.02764 0.00036 X4 -0.09967 -0.10220 -0.03705 0.00015 -0.00080 Y4 -0.09764 -0.17599 -0.05984 0.00143 0.00284 Z4 -0.03702 -0.06262 -0.06195 -0.01706 -0.01896 X5 -0.09977 0.10222 -0.03699 -0.00009 0.00084 Y5 0.09772 -0.17596 0.05976 -0.00129 0.00272 Z5 -0.03706 0.06260 -0.06192 -0.01715 0.01899 X6 0.00311 -0.00021 0.00474 -0.27563 -0.00301 Y6 -0.00021 0.00564 0.00014 -0.00320 -0.00595 Z6 -0.02131 -0.00013 -0.00750 -0.13175 -0.00174 X7 0.00420 0.00003 -0.00553 -0.27416 -0.00110 Y7 -0.00008 -0.00176 0.00001 -0.00097 -0.00780 Z7 0.02641 0.00001 -0.00665 0.12274 0.00074 X8 0.00396 -0.00002 0.02655 -0.00650 -0.00007 Y8 0.00026 -0.00163 -0.00010 0.00277 0.00110 Z8 -0.00439 -0.00007 -0.00770 0.00358 -0.00389 X9 -0.01267 0.00027 -0.01313 0.00823 0.00543 Y9 -0.00053 0.00550 0.00019 -0.00553 -0.00085 Z9 0.01209 0.00017 0.00794 0.00639 0.00366 Z2 X3 Y3 Z3 X4 Z2 0.54865 X3 -0.00464 0.56697 Y3 0.00041 -0.00484 0.04403 Z3 -0.02377 0.04513 -0.00037 0.60827 X4 -0.00345 -0.02267 -0.01725 -0.00537 0.11662 Y4 -0.00190 -0.00098 0.00285 0.00221 0.10777 Z4 -0.01800 0.00812 0.00793 0.00468 0.04204 X5 -0.00328 -0.02210 0.01727 -0.00588 0.00714 Y5 0.00172 0.00060 0.00275 -0.00171 0.01172 Z5 -0.01793 0.00836 -0.00791 0.00448 0.00277 X6 -0.13340 0.01284 -0.00161 0.00451 0.00013 Y6 -0.00090 0.00434 -0.00070 -0.00051 -0.00011 Z6 -0.13152 0.00317 -0.00098 0.00444 -0.00070 X7 0.12508 -0.00585 -0.00092 0.00277 0.00026 Y7 -0.00001 0.00155 0.00088 0.00001 0.00049 Z7 -0.12303 -0.00043 0.00056 -0.00724 -0.00020 X8 -0.00026 -0.05312 -0.00011 0.00974 0.00075 Y8 0.00037 -0.00498 -0.00754 0.00058 0.00080 Z8 -0.00480 0.00590 -0.00288 -0.33727 0.00007 X9 0.00584 -0.26503 0.00475 -0.13994 -0.00272 Y9 -0.00077 0.01021 -0.00614 -0.00049 -0.00042 Z9 0.00799 -0.13562 0.00327 -0.14086 0.00188 Y4 Z4 X5 Y5 Z5 Y4 0.19880 Z4 0.06603 0.07377 X5 -0.01172 0.00277 0.11665 Y5 -0.02683 0.00718 -0.10777 0.19874 Z5 -0.00719 0.00431 0.04203 -0.06599 0.07374 X6 0.00083 0.00035 0.00007 -0.00070 0.00032 Y6 -0.00149 -0.00048 0.00006 -0.00138 0.00045 Z6 0.00047 -0.00340 -0.00070 -0.00043 -0.00339 X7 0.00003 0.00044 0.00058 -0.00031 0.00057 Y7 0.00065 0.00072 -0.00049 0.00068 -0.00072 Z7 -0.00051 0.00074 -0.00037 0.00066 0.00067 X8 -0.00043 -0.00044 0.00069 0.00050 -0.00047 Y8 0.00063 0.00008 -0.00077 0.00051 -0.00006 Z8 0.00027 0.00030 0.00077 -0.00084 0.00059 X9 0.00071 0.00080 -0.00317 -0.00046 0.00062 Y9 -0.00148 0.00011 0.00036 -0.00124 -0.00016 Z9 0.00045 -0.00047 0.00165 -0.00035 -0.00056 X6 Y6 Z6 X7 Y7 X6 0.28291 Y6 0.00251 0.00163 Z6 0.14202 0.00145 0.13475 X7 -0.01272 0.00071 0.01313 0.28119 Y7 0.00046 0.00224 0.00030 0.00052 0.00432 Z7 -0.01434 -0.00054 0.00859 -0.13347 -0.00028 X8 0.00099 -0.00001 0.00081 0.00046 0.00005 Y8 -0.00171 -0.00046 -0.00105 -0.00109 0.00104 Z8 0.00519 0.00311 0.00252 -0.00644 0.00103 X9 -0.01170 -0.00410 -0.00466 0.00604 -0.00153 Y9 0.00345 0.00046 0.00211 0.00215 -0.00025 Z9 -0.00941 -0.00272 -0.00448 0.00345 -0.00106 Z7 X8 Y8 Z8 X9 Z7 0.12574 X8 0.00161 0.04969 Y8 0.00066 -0.00006 0.00439 Z8 0.00241 -0.01450 -0.00371 0.34965 X9 -0.00194 0.00308 0.00478 0.00981 0.27795 Y9 -0.00130 0.00014 0.00195 0.00697 -0.00984 Z9 -0.00122 -0.02304 0.00323 -0.00570 0.14261 Y9 Z9 Y9 0.00204 Z9 -0.00666 0.13736 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 152.00948 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 24 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00907 0.00000 0.00000 0.00001 0.00001 0.00908 Y1 0.00086 0.00000 0.00000 -0.00009 -0.00009 0.00077 Z1 0.00463 0.00000 0.00000 0.00001 0.00001 0.00465 X2 0.00657 0.00000 0.00000 0.00001 0.00001 0.00658 Y2 0.00156 0.00000 0.00000 -0.00009 -0.00009 0.00147 Z2 2.81967 -0.00001 0.00000 0.00001 0.00001 2.81968 X3 2.51765 0.00000 0.00000 -0.00003 -0.00003 2.51762 Y3 0.00030 0.00000 0.00000 0.00006 0.00006 0.00035 Z3 -1.27259 0.00001 0.00000 -0.00002 -0.00002 -1.27261 X4 -1.12334 0.00000 0.00000 0.00000 0.00000 -1.12333 Y4 -1.63914 0.00000 0.00000 -0.00005 -0.00005 -1.63919 Z4 -0.68606 0.00000 0.00000 -0.00003 -0.00003 -0.68609 X5 -1.11985 0.00000 0.00000 -0.00001 -0.00001 -1.11986 Y5 1.64084 0.00000 0.00000 -0.00006 -0.00006 1.64078 Z5 -0.69187 0.00000 0.00000 0.00007 0.00007 -0.69179 X6 1.76172 0.00003 0.00000 0.00011 0.00011 1.76183 Y6 0.11847 0.00001 0.00000 0.00134 0.00134 0.11981 Z6 3.90093 0.00002 0.00000 0.00001 0.00001 3.90094 X7 -1.77852 -0.00002 0.00000 -0.00007 -0.00007 -1.77860 Y7 -0.07605 0.00000 0.00000 -0.00048 -0.00048 -0.07654 Z7 3.85163 0.00001 0.00000 0.00002 0.00002 3.85166 X8 2.62924 0.00000 0.00000 -0.00003 -0.00003 2.62921 Y8 0.07751 0.00000 0.00000 -0.00048 -0.00048 0.07703 Z8 -3.33152 -0.00002 0.00000 -0.00012 -0.00012 -3.33164 X9 4.27646 0.00000 0.00000 0.00007 0.00007 4.27653 Y9 -0.11631 0.00000 0.00000 0.00126 0.00126 -0.11505 Z9 -0.19699 0.00000 0.00000 -0.00002 -0.00002 -0.19701 Item Value Threshold Pt 2 Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in energy=-5.135576D-09 Optimization completed. -- Optimized point # 2 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0048 -DE/DX = 0.0 ! ! Y1 0.0004 -DE/DX = 0.0 ! ! Z1 0.0025 -DE/DX = 0.0 ! ! X2 0.0035 -DE/DX = 0.0 ! ! Y2 0.0008 -DE/DX = 0.0 ! ! Z2 1.4921 -DE/DX = 0.0 ! ! X3 1.3323 -DE/DX = 0.0 ! ! Y3 0.0002 -DE/DX = 0.0 ! ! Z3 -0.6734 -DE/DX = 0.0 ! ! X4 -0.5944 -DE/DX = 0.0 ! ! Y4 -0.8674 -DE/DX = 0.0 ! ! Z4 -0.3631 -DE/DX = 0.0 ! ! X5 -0.5926 -DE/DX = 0.0 ! ! Y5 0.8683 -DE/DX = 0.0 ! ! Z5 -0.3661 -DE/DX = 0.0 ! ! X6 0.9323 -DE/DX = 0.0 ! ! Y6 0.0634 -DE/DX = 0.0001 ! ! Z6 2.0643 -DE/DX = 0.0 ! ! X7 -0.9412 -DE/DX = 0.0 ! ! Y7 -0.0405 -DE/DX = 0.0 ! ! Z7 2.0382 -DE/DX = 0.0 ! ! X8 1.3913 -DE/DX = 0.0 ! ! Y8 0.0408 -DE/DX = 0.0 ! ! Z8 -1.763 -DE/DX = 0.0 ! ! X9 2.263 -DE/DX = 0.0 ! ! Y9 -0.0609 -DE/DX = -0.0001 ! ! Z9 -0.1043 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.22510 NET REACTION COORDINATE UP TO THIS POINT = 0.19828 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 7 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:33:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004730 0.000375 0.002161 2 2 C 0 0.002525 0.001154 1.490819 3 3 C 0 1.332651 -0.000370 -0.672127 4 4 H 0 -0.594999 -0.867453 -0.362796 5 5 H 0 -0.591594 0.867947 -0.367129 6 6 H 0 0.949290 0.092471 2.073186 7 7 H 0 -0.949658 -0.060137 2.041624 8 8 H 0 1.394768 0.059357 -1.766857 9 9 H 0 2.258382 -0.085999 -0.108619 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004730 0.000375 0.002161 2 6 0 0.002525 0.001154 1.490819 3 6 0 1.332651 -0.000370 -0.672127 4 1 0 -0.594999 -0.867453 -0.362796 5 1 0 -0.591594 0.867947 -0.367129 6 1 0 0.949290 0.092471 2.073186 7 1 0 -0.949658 -0.060137 2.041624 8 1 0 1.394768 0.059357 -1.766857 9 1 0 2.258382 -0.085999 -0.108619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488660 0.000000 3 C 1.489308 2.539207 0.000000 4 H 1.116241 2.132464 2.136200 0.000000 5 H 1.115643 2.134544 2.133006 1.735409 0.000000 6 H 2.278118 1.115282 2.773505 3.039784 2.988449 7 H 2.252538 1.101724 3.546399 2.561010 2.606077 8 H 2.250580 3.543188 1.098117 2.605674 2.560994 9 H 2.258025 2.766710 1.087130 2.969353 3.016488 6 7 8 9 6 H 0.000000 7 H 1.905331 0.000000 8 H 3.865939 4.473828 0.000000 9 H 2.550656 3.862089 1.875290 0.000000 Interatomic angles: C2-C1-C3=117.0053 C2-C1-H4=109.0603 C3-C1-H4=109.3075 C2-H4-C3= 73.0036 C2-C1-H5=109.2573 C3-C1-H5=109.0936 C2-H5-C3= 73.0257 H4-C1-H5=102.0742 C2-H4-H5= 66.0648 C3-H5-H4= 66.1116 C1-C2-H6=121.3964 C3-C1-H6= 92.4027 C3-C2-H6= 90.0092 H4-C1-H6=123.4649 H4-C2-H6=136.4777 H4-C3-H6= 75.2576 H5-C1-H6=119.4131 H5-C2-H6=131.1124 H5-C3-H6= 73.7483 H4-H5-H6= 74.8992 C1-C2-H7=120.0793 C3-C1-H7=141.9705 C3-C2-H7=151.4698 H4-C1-H7= 92.7224 H4-C2-H7= 99.7728 C3-H4-H7= 97.6408 H5-C1-H7= 95.4007 H5-C2-H7=102.5446 C3-H5-H7= 96.381 H5-H4-H7= 71.7831 C1-H7-H6= 65.8311 H6-C2-H7=118.501 C3-H6-H7= 96.816 H4-H7-H6= 84.421 H5-H7-H6= 81.3645 C2-C1-H8=141.8993 C1-C3-H8=120.117 C2-C3-H8=151.497 H4-C1-H8= 95.4641 C2-H4-H8= 96.2884 H4-C3-H8=102.5611 H5-C1-H8= 92.8413 C2-H5-H8= 97.5643 H5-C3-H8= 99.8714 H4-H5-H8= 71.7692 H6-C1-H8=117.2213 H6-C3-H8=173.1113 H6-H5-H8= 87.9632 H7-C1-H8=166.9232 H7-H4-H8=119.9686 H7-H5-H8=119.9537 C2-C1-H9= 92.898 C1-C3-H9=121.6425 C2-C3-H9= 90.2622 H4-C1-H9=119.3705 H4-C2-H9= 73.3293 H4-C3-H9=131.4047 H5-C1-H9=123.1603 H5-C2-H9= 74.7248 H5-C3-H9=136.5639 H5-H4-H9= 74.6423 H6-C1-H9= 68.4278 C2-H6-H9= 89.0431 C3-H9-H6= 90.0479 H4-H9-H6= 66.3245 H5-H6-H9= 65.4361 H7-C1-H9=117.7922 H7-C2-H9=172.7269 H7-H4-H9= 88.2664 H7-H6-H9=119.4552 C1-H8-H9= 65.6288 C2-H9-H8= 97.6579 H8-C3-H9=118.2202 H4-H8-H9= 81.235 H5-H8-H9= 84.1668 H6-H9-H8=120.971 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.1907969 9.4345327 7.9314635 Leave Link 202 at Mon Mar 23 09:33:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 68.9659158782 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:33:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:33:53 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:33:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9849 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.830623840614 Leave Link 401 at Mon Mar 23 09:33:57 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.802443642472 DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802443642472 IErMin= 1 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 5.35D-04 BMatP= 5.35D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 GapD= 0.158 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.34D-04 MaxDP=5.74D-03 OVMax= 7.29D-03 Cycle 2 Pass 0 IDiag 1: E= -117.802706056200 Delta-E= -0.000262413728 Rises=F Damp=F DIIS: error= 2.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.802706056200 IErMin= 2 ErrMin= 2.30D-04 ErrMax= 2.30D-04 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 5.35D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 Coeff-Com: 0.566D-01 0.943D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.564D-01 0.944D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.40D-05 MaxDP=2.11D-03 DE=-2.62D-04 OVMax= 2.29D-03 Cycle 3 Pass 0 IDiag 1: E= -117.802717305134 Delta-E= -0.000011248934 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.802717305134 IErMin= 3 ErrMin= 2.19D-04 ErrMax= 2.19D-04 EMaxC= 1.00D-01 BMatC= 2.58D-05 BMatP= 3.72D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: -0.308D-01 0.452D+00 0.579D+00 Coeff-En: 0.000D+00 0.461D-01 0.954D+00 Coeff: -0.307D-01 0.451D+00 0.579D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.64D-05 MaxDP=1.02D-03 DE=-1.12D-05 OVMax= 9.12D-04 Cycle 4 Pass 0 IDiag 1: E= -117.802724884238 Delta-E= -0.000007579104 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.802724884238 IErMin= 4 ErrMin= 3.77D-05 ErrMax= 3.77D-05 EMaxC= 1.00D-01 BMatC= 9.60D-07 BMatP= 2.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01-0.915D-02 0.122D+00 0.902D+00 Coeff: -0.152D-01-0.915D-02 0.122D+00 0.902D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.13D-04 DE=-7.58D-06 OVMax= 3.54D-04 Cycle 5 Pass 0 IDiag 1: E= -117.802725382499 Delta-E= -0.000000498261 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.802725382499 IErMin= 5 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 7.30D-08 BMatP= 9.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-03-0.464D-01-0.368D-01 0.141D+00 0.942D+00 Coeff: 0.660D-03-0.464D-01-0.368D-01 0.141D+00 0.942D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=7.99D-05 DE=-4.98D-07 OVMax= 1.19D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.802750319504 Delta-E= -0.000024937005 Rises=F Damp=F DIIS: error= 8.13D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802750319504 IErMin= 1 ErrMin= 8.13D-06 ErrMax= 8.13D-06 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 2.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=7.99D-05 DE=-2.49D-05 OVMax= 5.43D-05 Cycle 7 Pass 1 IDiag 1: E= -117.802750324049 Delta-E= -0.000000004545 Rises=F Damp=F DIIS: error= 7.10D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.802750324049 IErMin= 2 ErrMin= 7.10D-06 ErrMax= 7.10D-06 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 2.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D+00 0.574D+00 Coeff: 0.426D+00 0.574D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=2.89D-05 DE=-4.55D-09 OVMax= 2.48D-05 Cycle 8 Pass 1 IDiag 1: E= -117.802750328513 Delta-E= -0.000000004464 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.802750328513 IErMin= 3 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 9.73D-10 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-01 0.173D+00 0.857D+00 Coeff: -0.298D-01 0.173D+00 0.857D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=5.91D-06 DE=-4.46D-09 OVMax= 6.75D-06 Cycle 9 Pass 1 IDiag 1: E= -117.802750328806 Delta-E= -0.000000000293 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.802750328806 IErMin= 4 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 9.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.483D-01 0.283D+00 0.683D+00 Coeff: -0.149D-01 0.483D-01 0.283D+00 0.683D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.32D-08 MaxDP=7.16D-07 DE=-2.93D-10 OVMax= 1.18D-06 Cycle 10 Pass 1 IDiag 1: E= -117.802750328813 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 9.85D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.802750328813 IErMin= 5 ErrMin= 9.85D-08 ErrMax= 9.85D-08 EMaxC= 1.00D-01 BMatC= 4.60D-12 BMatP= 2.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.213D-01-0.840D-01 0.227D+00 0.877D+00 Coeff: 0.112D-02-0.213D-01-0.840D-01 0.227D+00 0.877D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=4.00D-07 DE=-7.28D-12 OVMax= 6.75D-07 Cycle 11 Pass 1 IDiag 1: E= -117.802750328815 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.28D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.802750328815 IErMin= 6 ErrMin= 3.28D-08 ErrMax= 3.28D-08 EMaxC= 1.00D-01 BMatC= 4.29D-13 BMatP= 4.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.124D-01-0.604D-01-0.157D-01 0.277D+00 0.809D+00 Coeff: 0.220D-02-0.124D-01-0.604D-01-0.157D-01 0.277D+00 0.809D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.93D-09 MaxDP=1.65D-07 DE=-1.76D-12 OVMax= 2.12D-07 SCF Done: E(UB+HF-LYP) = -117.802750329 A.U. after 11 cycles Convg = 0.7930D-08 -V/T = 2.0089 S**2 = 0.9848 KE= 1.167680235586D+02 PE=-4.100338350250D+02 EE= 1.064971452594D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0533 Leave Link 502 at Mon Mar 23 09:34:14 2009, MaxMem= 157286400 cpu: 15.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:34:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:34:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:34:25 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.31486228D-01 3.49869390D-04-8.33793599D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008001 -0.000237188 -0.000501597 2 6 0.006529656 0.000743790 0.010663075 3 6 -0.002545460 0.000522906 -0.006310643 4 1 0.000059083 -0.000001715 0.000028658 5 1 -0.000137328 0.000273876 -0.000114682 6 1 -0.012440661 -0.001094763 -0.007165436 7 1 0.005875143 0.000356740 -0.002880254 8 1 -0.000504427 -0.000167247 0.004080608 9 1 0.003155993 -0.000396399 0.002200271 ------------------------------------------------------------------- Cartesian Forces: Max 0.012440661 RMS 0.004242780 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000008( 1) -0.000237( 10) -0.000502( 19) 2 C 0.006530( 2) 0.000744( 11) 0.010663( 20) 3 C -0.002545( 3) 0.000523( 12) -0.006311( 21) 4 H 0.000059( 4) -0.000002( 13) 0.000029( 22) 5 H -0.000137( 5) 0.000274( 14) -0.000115( 23) 6 H -0.012441( 6) -0.001095( 15) -0.007165( 24) 7 H 0.005875( 7) 0.000357( 16) -0.002880( 25) 8 H -0.000504( 8) -0.000167( 17) 0.004081( 26) 9 H 0.003156( 9) -0.000396( 18) 0.002200( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.012440661 RMS 0.004242780 Leave Link 716 at Mon Mar 23 09:34:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 3 Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48032 Y1 0.00001 0.42060 Z1 -0.00752 -0.00001 0.48810 X2 -0.07817 0.00016 -0.00109 0.63591 Y2 0.00023 -0.03821 -0.00013 0.00413 0.04410 Z2 0.00740 0.00012 -0.23760 0.00670 0.00097 X3 -0.20131 -0.00025 0.07001 -0.00973 -0.00564 Y3 0.00022 -0.03819 -0.00002 0.00249 0.00205 Z3 0.06140 -0.00008 -0.11273 0.02764 0.00036 X4 -0.09967 -0.10220 -0.03705 0.00015 -0.00080 Y4 -0.09764 -0.17599 -0.05984 0.00143 0.00284 Z4 -0.03702 -0.06262 -0.06195 -0.01706 -0.01896 X5 -0.09977 0.10222 -0.03699 -0.00009 0.00084 Y5 0.09772 -0.17596 0.05976 -0.00129 0.00272 Z5 -0.03706 0.06260 -0.06192 -0.01715 0.01899 X6 0.00311 -0.00021 0.00474 -0.27563 -0.00301 Y6 -0.00021 0.00564 0.00014 -0.00320 -0.00595 Z6 -0.02131 -0.00013 -0.00750 -0.13175 -0.00174 X7 0.00420 0.00003 -0.00553 -0.27416 -0.00110 Y7 -0.00008 -0.00176 0.00001 -0.00097 -0.00780 Z7 0.02641 0.00001 -0.00665 0.12274 0.00074 X8 0.00396 -0.00002 0.02655 -0.00650 -0.00007 Y8 0.00026 -0.00163 -0.00010 0.00277 0.00110 Z8 -0.00439 -0.00007 -0.00770 0.00358 -0.00389 X9 -0.01267 0.00027 -0.01313 0.00823 0.00543 Y9 -0.00053 0.00550 0.00019 -0.00553 -0.00085 Z9 0.01209 0.00017 0.00794 0.00639 0.00366 Z2 X3 Y3 Z3 X4 Z2 0.54865 X3 -0.00464 0.56697 Y3 0.00041 -0.00484 0.04403 Z3 -0.02377 0.04513 -0.00037 0.60827 X4 -0.00345 -0.02267 -0.01725 -0.00537 0.11662 Y4 -0.00190 -0.00098 0.00285 0.00221 0.10777 Z4 -0.01800 0.00812 0.00793 0.00468 0.04204 X5 -0.00328 -0.02210 0.01727 -0.00588 0.00714 Y5 0.00172 0.00060 0.00275 -0.00171 0.01172 Z5 -0.01793 0.00836 -0.00791 0.00448 0.00277 X6 -0.13340 0.01284 -0.00161 0.00451 0.00013 Y6 -0.00090 0.00434 -0.00070 -0.00051 -0.00011 Z6 -0.13152 0.00317 -0.00098 0.00444 -0.00070 X7 0.12508 -0.00585 -0.00092 0.00277 0.00026 Y7 -0.00001 0.00155 0.00088 0.00001 0.00049 Z7 -0.12303 -0.00043 0.00056 -0.00724 -0.00020 X8 -0.00026 -0.05312 -0.00011 0.00974 0.00075 Y8 0.00037 -0.00498 -0.00754 0.00058 0.00080 Z8 -0.00480 0.00590 -0.00288 -0.33727 0.00007 X9 0.00584 -0.26503 0.00475 -0.13994 -0.00272 Y9 -0.00077 0.01021 -0.00614 -0.00049 -0.00042 Z9 0.00799 -0.13562 0.00327 -0.14086 0.00188 Y4 Z4 X5 Y5 Z5 Y4 0.19880 Z4 0.06603 0.07377 X5 -0.01172 0.00277 0.11665 Y5 -0.02683 0.00718 -0.10777 0.19874 Z5 -0.00719 0.00431 0.04203 -0.06599 0.07374 X6 0.00083 0.00035 0.00007 -0.00070 0.00032 Y6 -0.00149 -0.00048 0.00006 -0.00138 0.00045 Z6 0.00047 -0.00340 -0.00070 -0.00043 -0.00339 X7 0.00003 0.00044 0.00058 -0.00031 0.00057 Y7 0.00065 0.00072 -0.00049 0.00068 -0.00072 Z7 -0.00051 0.00074 -0.00037 0.00066 0.00067 X8 -0.00043 -0.00044 0.00069 0.00050 -0.00047 Y8 0.00063 0.00008 -0.00077 0.00051 -0.00006 Z8 0.00027 0.00030 0.00077 -0.00084 0.00059 X9 0.00071 0.00080 -0.00317 -0.00046 0.00062 Y9 -0.00148 0.00011 0.00036 -0.00124 -0.00016 Z9 0.00045 -0.00047 0.00165 -0.00035 -0.00056 X6 Y6 Z6 X7 Y7 X6 0.28291 Y6 0.00251 0.00163 Z6 0.14202 0.00145 0.13475 X7 -0.01272 0.00071 0.01313 0.28119 Y7 0.00046 0.00224 0.00030 0.00052 0.00432 Z7 -0.01434 -0.00054 0.00859 -0.13347 -0.00028 X8 0.00099 -0.00001 0.00081 0.00046 0.00005 Y8 -0.00171 -0.00046 -0.00105 -0.00109 0.00104 Z8 0.00519 0.00311 0.00252 -0.00644 0.00103 X9 -0.01170 -0.00410 -0.00466 0.00604 -0.00153 Y9 0.00345 0.00046 0.00211 0.00215 -0.00025 Z9 -0.00941 -0.00272 -0.00448 0.00345 -0.00106 Z7 X8 Y8 Z8 X9 Z7 0.12574 X8 0.00161 0.04969 Y8 0.00066 -0.00006 0.00439 Z8 0.00241 -0.01450 -0.00371 0.34965 X9 -0.00194 0.00308 0.00478 0.00981 0.27795 Y9 -0.00130 0.00014 0.00195 0.00697 -0.00984 Z9 -0.00122 -0.02304 0.00323 -0.00570 0.14261 Y9 Z9 Y9 0.00204 Z9 -0.00666 0.13736 ANGLE THETA= 62.17286 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 81 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00894 -0.00004 0.00000 -0.00001 -0.00001 0.00893 Y1 0.00071 -0.00006 0.00000 0.00062 0.00062 0.00133 Z1 0.00408 -0.00031 0.00000 0.00024 0.00024 0.00432 X2 0.00477 0.00137 0.00000 0.00146 0.00146 0.00623 Y2 0.00218 0.00044 0.00000 0.00134 0.00134 0.00352 Z2 2.81724 0.00238 0.00000 0.00215 0.00215 2.81939 X3 2.51834 -0.00052 0.00000 -0.00032 -0.00032 2.51802 Y3 -0.00070 -0.00017 0.00000 0.00158 0.00158 0.00088 Z3 -1.27014 -0.00111 0.00000 -0.00183 -0.00183 -1.27196 X4 -1.12439 -0.00003 0.00000 0.00169 0.00169 -1.12269 Y4 -1.63925 0.00000 0.00000 -0.00076 -0.00076 -1.64001 Z4 -0.68558 0.00007 0.00000 0.00036 0.00036 -0.68523 X5 -1.11795 0.00002 0.00000 -0.00212 -0.00212 -1.12007 Y5 1.64018 0.00023 0.00000 0.00011 0.00011 1.64029 Z5 -0.69377 -0.00028 0.00000 0.00030 0.00030 -0.69347 X6 1.79390 -0.00975 0.00000 -0.03121 -0.03121 1.76269 Y6 0.17474 0.00333 0.00000 -0.06644 -0.06644 0.10830 Z6 3.91775 -0.00575 0.00000 -0.01611 -0.01611 3.90164 X7 -1.79459 0.00454 0.00000 0.01697 0.01697 -1.77763 Y7 -0.11364 -0.00267 0.00000 0.03481 0.03481 -0.07883 Z7 3.85811 -0.00234 0.00000 -0.00614 -0.00614 3.85197 X8 2.63573 0.00004 0.00000 -0.00403 -0.00403 2.63170 Y8 0.11217 0.00277 0.00000 -0.02587 -0.02587 0.08630 Z8 -3.33888 0.00348 0.00000 0.01010 0.01010 -3.32878 X9 4.26772 0.00241 0.00000 0.00535 0.00535 4.27308 Y9 -0.16251 -0.00442 0.00000 0.01600 0.01600 -0.14651 Z9 -0.20526 0.00151 0.00000 0.00481 0.00481 -0.20045 Item Value Threshold Pt 3 Converged? Maximum Force 0.009753 0.000450 NO RMS Force 0.002915 0.000300 NO Maximum Displacement 0.066443 0.001800 NO RMS Displacement 0.017538 0.001200 NO Predicted change in energy=-3.584406D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:34:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004724 0.000703 0.002286 2 2 C 0 0.003296 0.001864 1.491957 3 3 C 0 1.332479 0.000465 -0.673093 4 4 H 0 -0.594102 -0.867855 -0.362607 5 5 H 0 -0.592718 0.868006 -0.366969 6 6 H 0 0.932773 0.057310 2.064660 7 7 H 0 -0.940680 -0.041714 2.038377 8 8 H 0 1.392637 0.045665 -1.761515 9 9 H 0 2.261215 -0.077530 -0.106074 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004724 0.000703 0.002286 2 6 0 0.003296 0.001864 1.491957 3 6 0 1.332479 0.000465 -0.673093 4 1 0 -0.594102 -0.867855 -0.362607 5 1 0 -0.592718 0.868006 -0.366969 6 1 0 0.932773 0.057310 2.064660 7 1 0 -0.940680 -0.041714 2.038377 8 1 0 1.392637 0.045665 -1.761515 9 1 0 2.261215 -0.077530 -0.106074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489672 0.000000 3 C 1.489655 2.540507 0.000000 4 H 1.116303 2.133707 2.135906 0.000000 5 H 1.116021 2.135659 2.133711 1.735867 0.000000 6 H 2.262270 1.093156 2.767362 3.013122 2.982813 7 H 2.245274 1.091588 3.538517 2.562684 2.595064 8 H 2.244843 3.537975 1.091020 2.595880 2.561764 9 H 2.260445 2.767346 1.090937 2.973761 3.017787 6 7 8 9 6 H 0.000000 7 H 1.876253 0.000000 8 H 3.853729 4.459953 0.000000 9 H 2.548534 3.853841 1.873523 0.000000 Interatomic angles: C2-C1-C3=117.0157 C2-C1-H4=109.0849 C3-C1-H4=109.2573 C2-H4-C3= 73.0282 C2-C1-H5=109.2535 C3-C1-H5=109.1029 C2-H5-C3= 73.033 H4-C1-H5=102.0837 C2-H4-H5= 66.0683 C3-H5-H4= 66.0771 C1-C2-H6=121.5419 C3-C1-H6= 92.7328 C3-C2-H6= 90.0941 H4-C1-H6=122.5153 H4-C2-H6=135.5689 H4-C3-H6= 74.5891 H5-C1-H6=120.1188 H5-C2-H6=132.2784 H5-C3-H6= 73.7035 H4-H5-H6= 74.1316 C1-C2-H7=120.0907 C3-C1-H7=141.854 C3-C2-H7=151.5242 H4-C1-H7= 93.2016 H4-C2-H7=100.1772 C3-H4-H7= 97.3034 H5-C1-H7= 95.1242 H5-C2-H7=102.1553 C3-H5-H7= 96.3979 H5-H4-H7= 71.3425 C1-H7-H6= 65.8749 H6-C2-H7=118.3636 C3-H6-H7= 97.4278 H4-H7-H6= 83.9786 H5-H7-H6= 81.9867 C2-C1-H8=141.8401 C1-C3-H8=120.0953 C2-C3-H8=151.523 H4-C1-H8= 95.1874 C2-H4-H8= 96.354 H4-C3-H8=102.216 H5-C1-H8= 93.1784 C2-H5-H8= 97.3171 H5-C3-H8=100.1389 H4-H5-H8= 71.3964 H6-C1-H8=117.5262 H6-C3-H8=173.751 H6-H4-H8= 86.4587 H6-H5-H8= 87.7178 H7-C1-H8=166.7102 H7-H4-H8=119.6665 H7-H5-H8=119.7329 C2-C1-H9= 92.8041 C1-C3-H9=121.5445 C2-C3-H9= 90.1436 H4-C1-H9=119.5314 H4-C2-H9= 73.4312 H4-C3-H9=131.5497 H5-C1-H9=123.0541 H5-C2-H9= 74.7343 H5-C3-H9=136.2716 H5-H4-H9= 74.555 H6-C1-H9= 68.5959 C2-H6-H9= 89.6729 C3-H9-H6= 89.723 H4-H9-H6= 65.6093 H5-H6-H9= 65.5814 H7-C1-H9=117.5903 H7-C2-H9=173.4622 H7-H4-H9= 87.9 H7-H6-H9=120.3815 C1-H8-H9= 65.8619 C2-H9-H8= 97.4749 H8-C3-H9=118.3292 H4-H8-H9= 81.6923 H5-H8-H9= 84.2261 H6-H9-H8=120.4957 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3372012 9.4392864 7.9388151 Leave Link 202 at Mon Mar 23 09:34:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0710910728 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:34:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:34:36 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:34:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9847 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832911097228 Leave Link 401 at Mon Mar 23 09:34:40 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.802888516874 DIIS: error= 8.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802888516874 IErMin= 1 ErrMin= 8.78D-04 ErrMax= 8.78D-04 EMaxC= 1.00D-01 BMatC= 4.75D-04 BMatP= 4.75D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.10D-04 MaxDP=7.11D-03 OVMax= 8.08D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803111958947 Delta-E= -0.000223442073 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803111958947 IErMin= 2 ErrMin= 2.49D-04 ErrMax= 2.49D-04 EMaxC= 1.00D-01 BMatC= 3.68D-05 BMatP= 4.75D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.771D-01 0.923D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.769D-01 0.923D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.98D-05 MaxDP=2.13D-03 DE=-2.23D-04 OVMax= 2.36D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803121969691 Delta-E= -0.000010010744 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803121969691 IErMin= 3 ErrMin= 1.90D-04 ErrMax= 1.90D-04 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 3.68D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: -0.258D-01 0.443D+00 0.583D+00 Coeff-En: 0.000D+00 0.104D+00 0.896D+00 Coeff: -0.257D-01 0.443D+00 0.583D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.48D-05 MaxDP=9.56D-04 DE=-1.00D-05 OVMax= 9.02D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803129018218 Delta-E= -0.000007048527 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803129018218 IErMin= 4 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D-01 BMatC= 8.05D-07 BMatP= 2.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01-0.399D-02 0.118D+00 0.902D+00 Coeff: -0.154D-01-0.399D-02 0.118D+00 0.902D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=2.64D-04 DE=-7.05D-06 OVMax= 3.61D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803129431750 Delta-E= -0.000000413532 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803129431750 IErMin= 5 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 6.84D-08 BMatP= 8.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-03-0.429D-01-0.344D-01 0.153D+00 0.925D+00 Coeff: -0.257D-03-0.429D-01-0.344D-01 0.153D+00 0.925D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=9.68D-05 DE=-4.14D-07 OVMax= 1.20D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803160061321 Delta-E= -0.000030629571 Rises=F Damp=F DIIS: error= 6.54D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803160061321 IErMin= 1 ErrMin= 6.54D-06 ErrMax= 6.54D-06 EMaxC= 1.00D-01 BMatC= 3.01D-08 BMatP= 3.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=9.68D-05 DE=-3.06D-05 OVMax= 4.30D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803160066197 Delta-E= -0.000000004877 Rises=F Damp=F DIIS: error= 8.06D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803160066197 IErMin= 1 ErrMin= 6.54D-06 ErrMax= 8.06D-06 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 3.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D+00 0.565D+00 Coeff: 0.435D+00 0.565D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=2.72D-05 DE=-4.88D-09 OVMax= 2.43D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803160071466 Delta-E= -0.000000005269 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803160071466 IErMin= 3 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-01 0.172D+00 0.855D+00 Coeff: -0.273D-01 0.172D+00 0.855D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=3.87D-06 DE=-5.27D-09 OVMax= 5.03D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803160071797 Delta-E= -0.000000000331 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803160071797 IErMin= 4 ErrMin= 2.56D-07 ErrMax= 2.56D-07 EMaxC= 1.00D-01 BMatC= 3.41D-11 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.440D-01 0.265D+00 0.708D+00 Coeff: -0.179D-01 0.440D-01 0.265D+00 0.708D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.18D-08 MaxDP=1.08D-06 DE=-3.31D-10 OVMax= 1.35D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803160071807 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803160071807 IErMin= 5 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 6.49D-12 BMatP= 3.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-03-0.147D-01-0.633D-01 0.243D+00 0.836D+00 Coeff: -0.766D-03-0.147D-01-0.633D-01 0.243D+00 0.836D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=4.78D-07 DE=-1.05D-11 OVMax= 8.14D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803160071810 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.55D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803160071810 IErMin= 6 ErrMin= 3.55D-08 ErrMax= 3.55D-08 EMaxC= 1.00D-01 BMatC= 5.96D-13 BMatP= 6.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.106D-01-0.550D-01-0.271D-01 0.258D+00 0.832D+00 Coeff: 0.205D-02-0.106D-01-0.550D-01-0.271D-01 0.258D+00 0.832D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.39D-09 MaxDP=1.58D-07 DE=-2.27D-12 OVMax= 2.50D-07 SCF Done: E(UB+HF-LYP) = -117.803160072 A.U. after 11 cycles Convg = 0.9394D-08 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168105804081D+02 PE=-4.102748985891D+02 EE= 1.065900670364D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0524 Leave Link 502 at Mon Mar 23 09:34:57 2009, MaxMem= 157286400 cpu: 15.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:34:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:35:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:35:08 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30168160D-01-5.48553620D-03-8.03070100D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054632 0.000140231 0.000005951 2 6 0.000458103 -0.000083845 0.000119988 3 6 -0.000919338 -0.000075286 -0.000082312 4 1 0.000012174 -0.000002831 0.000003593 5 1 -0.000033080 -0.000017785 -0.000019941 6 1 -0.000240120 0.000076857 -0.000199562 7 1 -0.000227785 -0.000020694 0.000069394 8 1 -0.000081868 0.000103626 -0.000633350 9 1 0.000977282 -0.000120272 0.000736238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977282 RMS 0.000344494 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000055( 1) 0.000140( 10) 0.000006( 19) 2 C 0.000458( 2) -0.000084( 11) 0.000120( 20) 3 C -0.000919( 3) -0.000075( 12) -0.000082( 21) 4 H 0.000012( 4) -0.000003( 13) 0.000004( 22) 5 H -0.000033( 5) -0.000018( 14) -0.000020( 23) 6 H -0.000240( 6) 0.000077( 15) -0.000200( 24) 7 H -0.000228( 7) -0.000021( 16) 0.000069( 25) 8 H -0.000082( 8) 0.000104( 17) -0.000633( 26) 9 H 0.000977( 9) -0.000120( 18) 0.000736( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000977282 RMS 0.000344494 Leave Link 716 at Mon Mar 23 09:35:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 3 Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48032 Y1 0.00005 0.42052 Z1 -0.00746 -0.00007 0.48809 X2 -0.07881 0.00115 -0.00051 0.62419 Y2 0.00017 -0.03846 -0.00048 0.00819 0.04486 Z2 0.00632 0.00144 -0.23705 -0.00770 0.00824 X3 -0.20110 -0.00102 0.06928 0.00100 -0.00646 Y3 0.00018 -0.03834 -0.00024 0.00495 0.00258 Z3 0.06204 -0.00086 -0.11305 0.03617 -0.00394 X4 -0.09967 -0.10220 -0.03705 0.00023 -0.00076 Y4 -0.09764 -0.17598 -0.05983 0.00129 0.00284 Z4 -0.03702 -0.06262 -0.06196 -0.01699 -0.01894 X5 -0.09976 0.10220 -0.03700 0.00010 0.00077 Y5 0.09769 -0.17593 0.05977 -0.00160 0.00292 Z5 -0.03705 0.06258 -0.06192 -0.01699 0.01892 X6 0.00437 -0.00175 0.00408 -0.25861 -0.01142 Y6 -0.00013 0.00611 0.00079 -0.01085 -0.00710 Z6 -0.02059 -0.00106 -0.00793 -0.12126 -0.00651 X7 0.00359 0.00058 -0.00546 -0.27928 0.00322 Y7 -0.00010 -0.00196 -0.00025 0.00228 -0.00740 Z7 0.02671 -0.00030 -0.00673 0.12589 -0.00133 X8 0.00401 -0.00011 0.02648 -0.00531 -0.00034 Y8 0.00028 -0.00149 0.00009 0.00048 0.00081 Z8 -0.00484 0.00009 -0.00795 0.00360 -0.00040 X9 -0.01294 0.00112 -0.01235 -0.00351 0.00662 Y9 -0.00050 0.00551 0.00023 -0.00589 -0.00106 Z9 0.01190 0.00079 0.00852 -0.00219 0.00443 Z2 X3 Y3 Z3 X4 Z2 0.53332 X3 0.01160 0.56105 Y3 0.00487 -0.00523 0.04440 Z3 -0.01470 0.03552 -0.00301 0.60290 X4 -0.00329 -0.02266 -0.01722 -0.00547 0.11662 Y4 -0.00213 -0.00092 0.00285 0.00235 0.10777 Z4 -0.01787 0.00812 0.00795 0.00461 0.04204 X5 -0.00304 -0.02228 0.01722 -0.00601 0.00714 Y5 0.00144 0.00101 0.00288 -0.00154 0.01173 Z5 -0.01774 0.00820 -0.00795 0.00436 0.00277 X6 -0.11510 -0.00610 -0.00677 -0.00632 -0.00006 Y6 -0.01429 0.00626 -0.00152 0.00740 -0.00017 Z6 -0.11981 -0.00795 -0.00389 -0.00249 -0.00080 X7 0.12147 0.00226 0.00177 0.00492 0.00037 Y7 0.00558 0.00062 0.00117 -0.00330 0.00051 Z7 -0.12018 -0.00462 -0.00072 -0.00893 -0.00025 X8 0.00136 -0.05402 -0.00026 0.00879 0.00075 Y8 -0.00358 -0.00433 -0.00775 0.00291 0.00079 Z8 -0.00112 0.01057 -0.00066 -0.33944 0.00018 X9 -0.01162 -0.25815 0.00537 -0.12962 -0.00273 Y9 -0.00157 0.01008 -0.00628 -0.00002 -0.00043 Z9 -0.00487 -0.13072 0.00366 -0.13326 0.00188 Y4 Z4 X5 Y5 Z5 Y4 0.19880 Z4 0.06603 0.07377 X5 -0.01172 0.00277 0.11664 Y5 -0.02684 0.00718 -0.10776 0.19874 Z5 -0.00718 0.00431 0.04203 -0.06599 0.07374 X6 0.00110 0.00020 -0.00020 -0.00036 0.00010 Y6 -0.00148 -0.00052 0.00019 -0.00175 0.00057 Z6 0.00063 -0.00348 -0.00087 -0.00020 -0.00353 X7 -0.00010 0.00052 0.00066 -0.00034 0.00063 Y7 0.00065 0.00073 -0.00054 0.00083 -0.00077 Z7 -0.00045 0.00070 -0.00042 0.00070 0.00063 X8 -0.00042 -0.00045 0.00067 0.00053 -0.00049 Y8 0.00063 0.00007 -0.00073 0.00040 -0.00002 Z8 0.00018 0.00037 0.00077 -0.00068 0.00058 X9 0.00064 0.00081 -0.00297 -0.00090 0.00079 Y9 -0.00148 0.00011 0.00037 -0.00126 -0.00016 Z9 0.00040 -0.00046 0.00179 -0.00068 -0.00043 X6 Y6 Z6 X7 Y7 X6 0.26106 Y6 0.01800 0.00329 Z6 0.12809 0.01028 0.12595 X7 -0.00822 -0.00710 0.01638 0.28195 Y7 -0.00602 0.00169 -0.00340 0.00373 0.00449 Z7 -0.01779 0.00322 0.00627 -0.13324 -0.00184 X8 -0.00091 0.00052 -0.00034 0.00115 -0.00018 Y8 0.00286 -0.00007 0.00156 -0.00336 0.00092 Z8 0.00114 -0.00299 0.00069 -0.00232 0.00347 X9 0.00867 -0.00671 0.00735 -0.00248 -0.00030 Y9 0.00437 0.00082 0.00261 0.00159 -0.00039 Z9 0.00559 -0.00446 0.00434 -0.00289 -0.00023 Z7 X8 Y8 Z8 X9 Z7 0.12533 X8 0.00122 0.04958 Y8 0.00176 0.00010 0.00448 Z8 0.00084 -0.01427 -0.00544 0.35527 X9 0.00251 0.00408 0.00392 0.00518 0.27003 Y9 -0.00105 0.00016 0.00205 0.00642 -0.00975 Z9 0.00207 -0.02231 0.00265 -0.00923 0.13695 Y9 Z9 Y9 0.00209 Z9 -0.00657 0.13332 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 75.82654 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 39 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00893 0.00002 0.00002 0.00013 0.00015 0.00907 Y1 0.00133 0.00004 -0.00006 -0.00054 -0.00060 0.00072 Z1 0.00432 0.00000 0.00004 -0.00002 0.00002 0.00434 X2 0.00623 0.00013 0.00007 -0.00009 -0.00003 0.00620 Y2 0.00352 -0.00002 -0.00022 -0.00136 -0.00158 0.00194 Z2 2.81939 0.00004 0.00007 0.00015 0.00022 2.81961 X3 2.51802 -0.00027 -0.00005 0.00010 0.00005 2.51807 Y3 0.00088 -0.00002 -0.00003 -0.00089 -0.00091 -0.00004 Z3 -1.27196 -0.00003 -0.00011 -0.00003 -0.00014 -1.27210 X4 -1.12269 0.00001 -0.00004 -0.00118 -0.00123 -1.12392 Y4 -1.64001 0.00000 0.00007 0.00067 0.00074 -1.63926 Z4 -0.68523 0.00000 -0.00010 0.00004 -0.00005 -0.68528 X5 -1.12007 -0.00003 -0.00001 0.00126 0.00125 -1.11883 Y5 1.64029 -0.00002 0.00005 0.00051 0.00056 1.64086 Z5 -0.69347 -0.00002 0.00020 -0.00049 -0.00029 -0.69376 X6 1.76269 -0.00026 -0.00062 -0.00311 -0.00373 1.75896 Y6 0.10830 0.00003 0.00033 0.06223 0.06256 0.17086 Z6 3.90164 -0.00021 -0.00035 -0.00190 -0.00226 3.89938 X7 -1.77763 -0.00022 0.00017 -0.00003 0.00014 -1.77748 Y7 -0.07883 0.00000 0.00080 -0.03243 -0.03163 -0.11045 Z7 3.85197 0.00007 -0.00014 -0.00128 -0.00142 3.85056 X8 2.63170 -0.00008 -0.00036 -0.00085 -0.00121 2.63049 Y8 0.08630 0.00009 -0.00155 0.02614 0.02458 0.11088 Z8 -3.32878 -0.00062 -0.00017 -0.00070 -0.00087 -3.32965 X9 4.27308 0.00097 0.00049 0.00228 0.00278 4.27586 Y9 -0.14651 -0.00013 0.00401 -0.02390 -0.01989 -0.16640 Z9 -0.20045 0.00073 0.00047 0.00310 0.00357 -0.19688 Item Value Threshold Pt 3 Converged? Maximum Force 0.000974 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.062559 0.001800 NO RMS Displacement 0.014864 0.001200 NO Predicted change in energy=-3.199894D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:35:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004801 0.000383 0.002299 2 2 C 0 0.003282 0.001026 1.492075 3 3 C 0 1.332505 -0.000019 -0.673165 4 4 H 0 -0.594753 -0.867460 -0.362636 5 5 H 0 -0.592058 0.868305 -0.367120 6 6 H 0 0.930801 0.090415 2.063465 7 7 H 0 -0.940604 -0.058449 2.037627 8 8 H 0 1.391997 0.058675 -1.761975 9 9 H 0 2.262686 -0.088055 -0.104186 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004801 0.000383 0.002299 2 6 0 0.003282 0.001026 1.492075 3 6 0 1.332505 -0.000019 -0.673165 4 1 0 -0.594753 -0.867460 -0.362636 5 1 0 -0.592058 0.868305 -0.367120 6 1 0 0.930801 0.090415 2.063465 7 1 0 -0.940604 -0.058449 2.037627 8 1 0 1.391997 0.058675 -1.761975 9 1 0 2.262686 -0.088055 -0.104186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489777 0.000000 3 C 1.489647 2.540689 0.000000 4 H 1.116152 2.133510 2.136166 0.000000 5 H 1.116244 2.136167 2.133446 1.735773 0.000000 6 H 2.261413 1.093055 2.767433 3.021722 2.971861 7 H 2.244953 1.091826 3.538196 2.556438 2.600609 8 H 2.245077 3.538460 1.092012 2.600587 2.556872 9 H 2.262123 2.767831 1.093949 2.973083 3.022138 6 7 8 9 6 H 0.000000 7 H 1.877494 0.000000 8 H 3.853271 4.460014 0.000000 9 H 2.550388 3.853479 1.878269 0.000000 Interatomic angles: C2-C1-C3=117.023 C2-C1-H4=109.0713 C3-C1-H4=109.287 C2-H4-C3= 73.033 C2-C1-H5=109.2729 C3-C1-H5=109.0698 C2-H5-C3= 73.0342 H4-C1-H5=102.0715 C2-H4-H5= 66.0928 C3-H5-H4= 66.0943 C1-C2-H6=121.4608 C3-C1-H6= 92.7705 C3-C2-H6= 90.091 H4-C1-H6=123.2928 H4-C2-H6=136.5171 H4-C3-H6= 74.8446 H5-C1-H6=119.3168 H5-C2-H6=131.1669 H5-C3-H6= 73.3756 H4-H5-H6= 74.7478 C1-C2-H7=120.0349 C3-C1-H7=141.8536 C3-C2-H7=151.4132 H4-C1-H7= 92.8568 H4-C2-H7= 99.7806 C3-H4-H7= 97.4717 H5-C1-H7= 95.4655 H5-C2-H7=102.4781 C3-H5-H7= 96.2294 H5-H4-H7= 71.7102 C1-H7-H6= 65.8354 H6-C2-H7=118.4788 C3-H6-H7= 97.382 H4-H7-H6= 84.4431 H5-H7-H6= 81.4241 C2-C1-H8=141.8559 C1-C3-H8=120.0431 C2-C3-H8=151.4268 H4-C1-H8= 95.4602 C2-H4-H8= 96.2381 H4-C3-H8=102.4694 H5-C1-H8= 92.8731 C2-H5-H8= 97.4685 H5-C3-H8= 99.8053 H4-H5-H8= 71.6975 H6-C1-H8=117.5299 H6-C3-H8=172.8028 H6-H5-H8= 88.0322 H7-C1-H8=166.7424 H7-H4-H8=119.727 H7-H5-H8=119.7095 C2-C1-H9= 92.7574 C1-C3-H9=121.4692 C2-C3-H9= 90.0934 H4-C1-H9=119.3647 H4-C2-H9= 73.4028 H4-C3-H9=131.2125 H5-C1-H9=123.2656 H5-C2-H9= 74.8484 H5-C3-H9=136.4845 H5-H4-H9= 74.7269 H6-C1-H9= 68.6386 C2-H6-H9= 89.6058 C3-H9-H6= 89.5635 H4-H9-H6= 65.8149 H5-H6-H9= 65.8448 H7-C1-H9=117.5155 H7-C2-H9=172.8004 H7-H4-H9= 88.0197 H7-H6-H9=120.2179 C1-H8-H9= 65.8455 C2-H9-H8= 97.3598 H8-C3-H9=118.463 H4-H8-H9= 81.4541 H5-H8-H9= 84.4307 H6-H9-H8=120.1729 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3097130 9.4374777 7.9387499 Leave Link 202 at Mon Mar 23 09:35:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0565974146 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:35:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:35:20 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:35:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9848 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832676940425 Leave Link 401 at Mon Mar 23 09:35:24 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.802988834471 DIIS: error= 8.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802988834471 IErMin= 1 ErrMin= 8.78D-04 ErrMax= 8.78D-04 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.42D-04 MaxDP=7.30D-03 OVMax= 7.82D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803132680720 Delta-E= -0.000143846249 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803132680720 IErMin= 2 ErrMin= 1.80D-04 ErrMax= 1.80D-04 EMaxC= 1.00D-01 BMatC= 7.36D-06 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: -0.119D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D+00 0.112D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.56D-05 MaxDP=1.13D-03 DE=-1.44D-04 OVMax= 1.85D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803140693961 Delta-E= -0.000008013241 Rises=F Damp=F DIIS: error= 4.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803140693961 IErMin= 3 ErrMin= 4.21D-05 ErrMax= 4.21D-05 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 7.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-01 0.129D+00 0.902D+00 Coeff: -0.318D-01 0.129D+00 0.902D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=3.27D-04 DE=-8.01D-06 OVMax= 4.44D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803141180753 Delta-E= -0.000000486792 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803141180753 IErMin= 4 ErrMin= 3.16D-05 ErrMax= 3.16D-05 EMaxC= 1.00D-01 BMatC= 5.63D-07 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-02-0.177D+00 0.455D+00 0.713D+00 Coeff: 0.901D-02-0.177D+00 0.455D+00 0.713D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=1.54D-04 DE=-4.87D-07 OVMax= 2.05D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803170785651 Delta-E= -0.000029604899 Rises=F Damp=F DIIS: error= 5.79D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803170785651 IErMin= 1 ErrMin= 5.79D-06 ErrMax= 5.79D-06 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=1.54D-04 DE=-2.96D-05 OVMax= 5.00D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803170791927 Delta-E= -0.000000006275 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803170791927 IErMin= 2 ErrMin= 3.72D-06 ErrMax= 3.72D-06 EMaxC= 1.00D-01 BMatC= 6.43D-09 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D+00 0.705D+00 Coeff: 0.295D+00 0.705D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.23D-07 MaxDP=1.79D-05 DE=-6.28D-09 OVMax= 1.90D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803170793313 Delta-E= -0.000000001386 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803170793313 IErMin= 3 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 6.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.314D+00 0.700D+00 Coeff: -0.140D-01 0.314D+00 0.700D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=7.77D-06 DE=-1.39D-09 OVMax= 8.98D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803170793741 Delta-E= -0.000000000428 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803170793741 IErMin= 4 ErrMin= 3.63D-07 ErrMax= 3.63D-07 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.660D-01 0.227D+00 0.724D+00 Coeff: -0.169D-01 0.660D-01 0.227D+00 0.724D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.23D-08 MaxDP=9.60D-07 DE=-4.28D-10 OVMax= 1.43D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803170793757 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803170793757 IErMin= 5 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 4.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.297D-01-0.558D-01 0.534D-01 0.103D+01 Coeff: 0.272D-03-0.297D-01-0.558D-01 0.534D-01 0.103D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=5.60D-07 DE=-1.57D-11 OVMax= 9.89D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803170793758 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.94D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803170793758 IErMin= 6 ErrMin= 2.94D-08 ErrMax= 2.94D-08 EMaxC= 1.00D-01 BMatC= 4.10D-13 BMatP= 2.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-02-0.154D-01-0.400D-01-0.564D-01 0.316D+00 0.794D+00 Coeff: 0.179D-02-0.154D-01-0.400D-01-0.564D-01 0.316D+00 0.794D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.65D-09 MaxDP=1.53D-07 DE=-1.53D-12 OVMax= 2.13D-07 SCF Done: E(UB+HF-LYP) = -117.803170794 A.U. after 10 cycles Convg = 0.7652D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168050101140D+02 PE=-4.102422835610D+02 EE= 1.065775052387D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0525 Leave Link 502 at Mon Mar 23 09:35:41 2009, MaxMem= 157286400 cpu: 14.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:35:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:35:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:35:52 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.31117847D-01 1.37695944D-04-8.04003306D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066659 0.000026445 0.000007174 2 6 0.000279186 0.000039085 -0.000097519 3 6 0.000625630 -0.000081449 0.000443317 4 1 0.000005685 -0.000011248 0.000005417 5 1 0.000023758 -0.000015705 0.000015528 6 1 -0.000271968 0.000055741 -0.000049465 7 1 0.000005326 -0.000052218 0.000106410 8 1 0.000087729 0.000046101 0.000079353 9 1 -0.000688687 -0.000006753 -0.000510215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688687 RMS 0.000238387 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000067( 1) 0.000026( 10) 0.000007( 19) 2 C 0.000279( 2) 0.000039( 11) -0.000098( 20) 3 C 0.000626( 3) -0.000081( 12) 0.000443( 21) 4 H 0.000006( 4) -0.000011( 13) 0.000005( 22) 5 H 0.000024( 5) -0.000016( 14) 0.000016( 23) 6 H -0.000272( 6) 0.000056( 15) -0.000049( 24) 7 H 0.000005( 7) -0.000052( 16) 0.000106( 25) 8 H 0.000088( 8) 0.000046( 17) 0.000079( 26) 9 H -0.000689( 9) -0.000007( 18) -0.000510( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000688687 RMS 0.000238387 Leave Link 716 at Mon Mar 23 09:35:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 3 Step number 3 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48083 Y1 -0.00047 0.41721 Z1 -0.00769 -0.00069 0.48800 X2 -0.08033 -0.00602 -0.00179 0.60891 Y2 0.00023 -0.03632 -0.00001 0.01300 0.04362 Z2 0.00986 0.00796 -0.23637 0.00478 0.00283 X3 -0.20514 0.01244 0.07320 0.03420 -0.01218 Y3 0.00119 -0.03558 0.00015 0.01055 0.00053 Z3 0.05701 -0.00661 -0.11324 0.02639 0.00175 X4 -0.09973 -0.10248 -0.03710 -0.00037 -0.00057 Y4 -0.09754 -0.17583 -0.05982 0.00155 0.00271 Z4 -0.03704 -0.06266 -0.06196 -0.01706 -0.01890 X5 -0.09992 0.10267 -0.03686 0.00127 0.00058 Y5 0.09793 -0.17523 0.05988 -0.00017 0.00241 Z5 -0.03720 0.06271 -0.06186 -0.01661 0.01893 X6 0.00360 -0.00443 0.00365 -0.26418 -0.00953 Y6 -0.00004 0.00605 0.00075 -0.01106 -0.00711 Z6 -0.02181 -0.00210 -0.00790 -0.12282 -0.00533 X7 0.00561 0.01007 -0.00377 -0.25905 -0.00316 Y7 -0.00016 -0.00265 -0.00039 0.00077 -0.00698 Z7 0.02486 -0.00492 -0.00737 0.11661 0.00218 X8 0.00326 0.00050 0.02679 -0.00342 -0.00033 Y8 0.00033 -0.00226 -0.00010 -0.00131 0.00123 Z8 -0.00339 0.01569 -0.00476 0.03804 -0.00997 X9 -0.00819 -0.01228 -0.01641 -0.03703 0.01197 Y9 -0.00147 0.00462 0.00024 -0.00730 -0.00009 Z9 0.01541 -0.00937 0.00546 -0.02753 0.00853 Z2 X3 Y3 Z3 X4 Z2 0.53122 X3 -0.04123 0.57073 Y3 0.00189 -0.02247 0.04266 Z3 -0.02095 0.10205 -0.00223 0.62170 X4 -0.00281 -0.02133 -0.01701 -0.00583 0.11659 Y4 -0.00209 -0.00229 0.00281 0.00207 0.10778 Z4 -0.01787 0.00846 0.00796 0.00467 0.04204 X5 -0.00496 -0.02177 0.01660 -0.00358 0.00719 Y5 0.00060 -0.00314 0.00242 -0.00120 0.01178 Z5 -0.01874 0.00955 -0.00823 0.00582 0.00279 X6 -0.11129 0.00837 -0.00487 -0.00858 -0.00027 Y6 -0.01371 0.00539 -0.00136 0.00654 -0.00018 Z6 -0.12228 0.00735 -0.00406 0.00310 -0.00086 X7 0.10502 -0.04196 -0.00562 0.01772 0.00116 Y7 0.00713 0.00294 0.00178 -0.00481 0.00045 Z7 -0.11584 0.02584 0.00204 -0.00917 -0.00061 X8 -0.00346 -0.04768 -0.00160 0.01577 0.00083 Y8 -0.00130 -0.00303 -0.00693 0.00033 0.00072 Z8 -0.03613 -0.04236 -0.01464 -0.30528 0.00153 X9 0.04409 -0.27542 0.02324 -0.20095 -0.00407 Y9 -0.00331 0.02234 -0.00633 0.00417 -0.00048 Z9 0.03696 -0.14284 0.01711 -0.18667 0.00086 Y4 Z4 X5 Y5 Z5 Y4 0.19881 Z4 0.06603 0.07377 X5 -0.01177 0.00278 0.11667 Y5 -0.02685 0.00719 -0.10791 0.19862 Z5 -0.00721 0.00432 0.04208 -0.06605 0.07379 X6 0.00117 0.00018 0.00031 0.00013 0.00031 Y6 -0.00147 -0.00052 0.00016 -0.00171 0.00054 Z6 0.00054 -0.00346 -0.00031 -0.00021 -0.00317 X7 -0.00043 0.00062 -0.00090 -0.00223 0.00011 Y7 0.00069 0.00072 -0.00046 0.00099 -0.00076 Z7 -0.00039 0.00068 0.00067 0.00144 0.00114 X8 -0.00055 -0.00041 0.00092 0.00022 -0.00026 Y8 0.00069 0.00006 -0.00069 0.00060 -0.00005 Z8 -0.00061 0.00058 -0.00105 -0.00419 0.00029 X9 0.00209 0.00044 -0.00377 0.00338 -0.00077 Y9 -0.00154 0.00012 0.00082 -0.00125 0.00013 Z9 0.00149 -0.00074 0.00123 0.00255 -0.00159 X6 Y6 Z6 X7 Y7 X6 0.25910 Y6 0.01789 0.00330 Z6 0.12786 0.01006 0.12752 X7 -0.00085 -0.00682 0.01841 0.25516 Y7 -0.00660 0.00169 -0.00370 0.00574 0.00435 Z7 -0.02088 0.00293 0.00683 -0.12098 -0.00288 X8 0.00008 0.00038 0.00138 -0.00138 -0.00012 Y8 0.00213 -0.00005 0.00100 -0.00098 0.00078 Z8 0.01434 -0.00287 0.00739 -0.04800 0.00663 X9 -0.00615 -0.00572 -0.00919 0.04220 -0.00256 Y9 0.00412 0.00066 0.00380 0.00343 -0.00064 Z9 -0.00559 -0.00372 -0.00803 0.03088 -0.00194 Z7 X8 Y8 Z8 X9 Z7 0.12099 X8 0.00368 0.05068 Y8 0.00035 0.00000 0.00435 Z8 0.02451 -0.01573 -0.00210 0.28349 X9 -0.02919 -0.00327 0.00284 0.05663 0.29571 Y9 -0.00075 0.00151 0.00160 0.01206 -0.02297 Z9 -0.02178 -0.02775 0.00180 0.02991 0.15534 Y9 Z9 Y9 0.00299 Z9 -0.01647 0.14647 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 96.43834 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00907 -0.00002 -0.00001 -0.00013 -0.00014 0.00893 Y1 0.00072 0.00001 0.00007 -0.00031 -0.00024 0.00048 Z1 0.00434 0.00000 -0.00001 -0.00008 -0.00009 0.00426 X2 0.00620 0.00008 0.00007 0.00012 0.00019 0.00639 Y2 0.00194 0.00001 0.00019 0.00031 0.00050 0.00244 Z2 2.81961 -0.00003 0.00012 -0.00014 -0.00002 2.81959 X3 2.51807 0.00018 0.00001 0.00004 0.00005 2.51812 Y3 -0.00004 -0.00002 0.00011 -0.00021 -0.00009 -0.00013 Z3 -1.27210 0.00013 -0.00008 0.00020 0.00012 -1.27198 X4 -1.12392 0.00001 0.00013 -0.00016 -0.00003 -1.12395 Y4 -1.63926 -0.00001 -0.00008 -0.00030 -0.00038 -1.63964 Z4 -0.68528 0.00000 0.00008 0.00011 0.00019 -0.68509 X5 -1.11883 0.00002 -0.00013 0.00017 0.00004 -1.11879 Y5 1.64086 -0.00002 -0.00001 -0.00014 -0.00015 1.64071 Z5 -0.69376 0.00002 -0.00010 -0.00011 -0.00020 -0.69396 X6 1.75896 -0.00024 -0.00200 -0.00106 -0.00306 1.75590 Y6 0.17086 0.00002 -0.00395 0.00179 -0.00216 0.16870 Z6 3.89938 -0.00003 -0.00102 0.00012 -0.00089 3.89849 X7 -1.77748 -0.00001 0.00114 0.00081 0.00196 -1.77552 Y7 -0.11045 -0.00003 0.00155 -0.00296 -0.00142 -0.11187 Z7 3.85056 0.00011 -0.00039 0.00062 0.00023 3.85078 X8 2.63049 0.00009 -0.00012 0.00099 0.00088 2.63137 Y8 0.11088 0.00002 -0.00060 0.00024 -0.00035 0.11053 Z8 -3.32965 0.00007 0.00081 0.00070 0.00152 -3.32813 X9 4.27586 -0.00069 0.00016 -0.00112 -0.00096 4.27490 Y9 -0.16640 0.00003 -0.00141 0.00382 0.00241 -0.16399 Z9 -0.19688 -0.00051 0.00015 -0.00113 -0.00098 -0.19786 Item Value Threshold Pt 3 Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.003056 0.001800 NO RMS Displacement 0.001093 0.001200 YES Predicted change in energy=-2.589036D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:35:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004728 0.000256 0.002253 2 2 C 0 0.003380 0.001292 1.492064 3 3 C 0 1.332532 -0.000067 -0.673102 4 4 H 0 -0.594768 -0.867661 -0.362536 5 5 H 0 -0.592037 0.868225 -0.367227 6 6 H 0 0.929184 0.089273 2.062992 7 7 H 0 -0.939567 -0.059200 2.037746 8 8 H 0 1.392461 0.058487 -1.761172 9 9 H 0 2.262178 -0.086778 -0.104705 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004728 0.000256 0.002253 2 6 0 0.003380 0.001292 1.492064 3 6 0 1.332532 -0.000067 -0.673102 4 1 0 -0.594768 -0.867661 -0.362536 5 1 0 -0.592037 0.868225 -0.367227 6 1 0 0.929184 0.089273 2.062992 7 1 0 -0.939567 -0.059200 2.037746 8 1 0 1.392461 0.058487 -1.761172 9 1 0 2.262178 -0.086778 -0.104705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489812 0.000000 3 C 1.489687 2.540588 0.000000 4 H 1.116130 2.133635 2.136271 0.000000 5 H 1.116250 2.136131 2.133414 1.735895 0.000000 6 H 2.260352 1.091244 2.767107 3.020155 2.971001 7 H 2.244652 1.091136 3.537602 2.556140 2.600921 8 H 2.244741 3.537846 1.091291 2.600579 2.556753 9 H 2.261657 2.767597 1.093085 2.972943 3.021173 6 7 8 9 6 H 0.000000 7 H 1.874810 0.000000 8 H 3.852247 4.459146 0.000000 9 H 2.550838 3.852535 1.876537 0.000000 Interatomic angles: C2-C1-C3=117.0109 C2-C1-H4=109.08 C3-C1-H4=109.2938 C2-H4-C3= 73.025 C2-C1-H5=109.2674 C3-C1-H5=109.0642 C2-H5-C3= 73.0322 H4-C1-H5=102.0824 C2-H4-H5= 66.0867 C3-H5-H4= 66.0971 C1-C2-H6=121.4987 C3-C1-H6= 92.7961 C3-C2-H6= 90.1186 H4-C1-H6=123.2484 H4-C2-H6=136.5058 H4-C3-H6= 74.8028 H5-C1-H6=119.3274 H5-C2-H6=131.2345 H5-C3-H6= 73.3573 H4-H5-H6= 74.7169 C1-C2-H7=120.0561 C3-C1-H7=141.8202 C3-C2-H7=151.4367 H4-C1-H7= 92.8558 H4-C2-H7= 99.7794 C3-H4-H7= 97.4556 H5-C1-H7= 95.5002 H5-C2-H7=102.5277 C3-H5-H7= 96.1991 H5-H4-H7= 71.7279 C1-H7-H6= 65.8446 H6-C2-H7=118.4239 C3-H6-H7= 97.4362 H4-H7-H6= 84.4472 H5-H7-H6= 81.4326 C2-C1-H8=141.8245 C1-C3-H8=120.063 C2-C3-H8=151.4519 H4-C1-H8= 95.4786 C2-H4-H8= 96.2127 H4-C3-H8=102.4908 H5-C1-H8= 92.8837 C2-H5-H8= 97.4501 H5-C3-H8= 99.8257 H4-H5-H8= 71.699 H6-C1-H8=117.5383 H6-C3-H8=172.8143 H6-H5-H8= 88.0233 H7-C1-H8=166.6907 H7-H4-H8=119.7003 H7-H5-H8=119.6637 C2-C1-H9= 92.764 C1-C3-H9=121.489 C2-C3-H9= 90.1049 H4-C1-H9=119.3892 H4-C2-H9= 73.402 H4-C3-H9=131.2597 H5-C1-H9=123.2224 H5-C2-H9= 74.8248 H5-C3-H9=136.4652 H5-H4-H9= 74.6961 H6-C1-H9= 68.6788 C2-H6-H9= 89.6089 C3-H9-H6= 89.5404 H4-H9-H6= 65.773 H5-H6-H9= 65.8294 H7-C1-H9=117.5014 H7-C2-H9=172.7872 H7-H4-H9= 88.0008 H7-H6-H9=120.2632 C1-H8-H9= 65.862 C2-H9-H8= 97.3865 H8-C3-H9=118.4251 H4-H8-H9= 81.48 H5-H8-H9= 84.4329 H6-H9-H8=120.1722 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3256659 9.4384656 7.9400968 Leave Link 202 at Mon Mar 23 09:35:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0698616578 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:36:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:36:03 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:36:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9847 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832919405088 Leave Link 401 at Mon Mar 23 09:36:06 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803138948409 DIIS: error= 7.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803138948409 IErMin= 1 ErrMin= 7.66D-05 ErrMax= 7.66D-05 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 2.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=3.39D-04 OVMax= 4.07D-04 Cycle 2 Pass 0 IDiag 1: E= -117.803139903232 Delta-E= -0.000000954823 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803139903232 IErMin= 2 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 2.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D+00 0.872D+00 Coeff: 0.128D+00 0.872D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.69D-06 MaxDP=1.56D-04 DE=-9.55D-07 OVMax= 1.53D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -117.803169674337 Delta-E= -0.000029771105 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803169674337 IErMin= 1 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.69D-06 MaxDP=1.56D-04 DE=-2.98D-05 OVMax= 1.12D-04 Cycle 4 Pass 1 IDiag 1: E= -117.803169673179 Delta-E= 0.000000001158 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.803169674337 IErMin= 1 ErrMin= 1.87D-05 ErrMax= 2.12D-05 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D+00 0.487D+00 Coeff: 0.513D+00 0.487D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=6.72D-05 DE= 1.16D-09 OVMax= 6.12D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803169718322 Delta-E= -0.000000045143 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803169718322 IErMin= 3 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 4.98D-10 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-01 0.140D-01 0.101D+01 Coeff: -0.264D-01 0.140D-01 0.101D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=6.79D-06 DE=-4.51D-08 OVMax= 7.96D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803169718521 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 8.26D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803169718521 IErMin= 4 ErrMin= 8.26D-07 ErrMax= 8.26D-07 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 4.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-01-0.120D-01 0.421D+00 0.621D+00 Coeff: -0.302D-01-0.120D-01 0.421D+00 0.621D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.70D-06 DE=-1.98D-10 OVMax= 2.12D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803169718563 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803169718563 IErMin= 5 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02-0.624D-02-0.552D-01 0.192D+00 0.875D+00 Coeff: -0.467D-02-0.624D-02-0.552D-01 0.192D+00 0.875D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=1.23D-06 DE=-4.28D-11 OVMax= 1.40D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803169718569 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.42D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803169718569 IErMin= 6 ErrMin= 3.42D-08 ErrMax= 3.42D-08 EMaxC= 1.00D-01 BMatC= 7.38D-13 BMatP= 1.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.355D-03-0.571D-01-0.220D-01 0.192D+00 0.886D+00 Coeff: 0.202D-02-0.355D-03-0.571D-01-0.220D-01 0.192D+00 0.886D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=2.83D-07 DE=-6.03D-12 OVMax= 3.38D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803169718570 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.88D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803169718570 IErMin= 7 ErrMin= 6.88D-09 ErrMax= 6.88D-09 EMaxC= 1.00D-01 BMatC= 1.93D-14 BMatP= 7.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-03-0.525D-05-0.127D-01-0.823D-02 0.284D-01 0.215D+00 Coeff-Com: 0.777D+00 Coeff: 0.569D-03-0.525D-05-0.127D-01-0.823D-02 0.284D-01 0.215D+00 Coeff: 0.777D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.48D-09 MaxDP=2.39D-08 DE=-3.41D-13 OVMax= 4.33D-08 SCF Done: E(UB+HF-LYP) = -117.803169719 A.U. after 9 cycles Convg = 0.1485D-08 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168102512316D+02 PE=-4.102724035122D+02 EE= 1.065891209041D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0524 Leave Link 502 at Mon Mar 23 09:36:23 2009, MaxMem= 157286400 cpu: 14.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:36:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:36:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:36:34 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30693611D-01-2.01373447D-04-8.00942345D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014520 0.000061798 0.000042352 2 6 -0.000369299 -0.000073803 -0.000858613 3 6 0.000165156 -0.000060458 0.000591654 4 1 0.000001590 -0.000006136 0.000002997 5 1 0.000011983 -0.000033418 0.000008450 6 1 0.000830394 0.000167337 0.000519210 7 1 -0.000459692 -0.000069631 0.000268725 8 1 0.000052526 0.000072901 -0.000422938 9 1 -0.000218138 -0.000058590 -0.000151837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858613 RMS 0.000322247 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000015( 1) 0.000062( 10) 0.000042( 19) 2 C -0.000369( 2) -0.000074( 11) -0.000859( 20) 3 C 0.000165( 3) -0.000060( 12) 0.000592( 21) 4 H 0.000002( 4) -0.000006( 13) 0.000003( 22) 5 H 0.000012( 5) -0.000033( 14) 0.000008( 23) 6 H 0.000830( 6) 0.000167( 15) 0.000519( 24) 7 H -0.000460( 7) -0.000070( 16) 0.000269( 25) 8 H 0.000053( 8) 0.000073( 17) -0.000423( 26) 9 H -0.000218( 9) -0.000059( 18) -0.000152( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000858613 RMS 0.000322247 Leave Link 716 at Mon Mar 23 09:36:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 3 Step number 4 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48072 Y1 0.00020 0.41707 Z1 -0.00761 -0.00037 0.48811 X2 -0.07837 -0.01483 -0.00258 0.57691 Y2 -0.00022 -0.03723 -0.00044 0.01810 0.04514 Z2 0.00912 0.00004 -0.23840 0.00830 0.01126 X3 -0.20572 0.00776 0.07192 0.03819 -0.00698 Y3 0.00076 -0.03501 0.00005 0.01649 0.00066 Z3 0.05887 -0.00643 -0.11221 0.00251 -0.00127 X4 -0.09965 -0.10259 -0.03708 -0.00147 -0.00060 Y4 -0.09760 -0.17573 -0.05983 0.00241 0.00271 Z4 -0.03701 -0.06271 -0.06196 -0.01744 -0.01890 X5 -0.09992 0.10254 -0.03689 0.00116 0.00070 Y5 0.09777 -0.17530 0.05978 0.00188 0.00272 Z5 -0.03716 0.06260 -0.06186 -0.01722 0.01897 X6 0.00255 0.00873 0.00582 -0.24054 -0.02002 Y6 -0.00002 0.00729 0.00102 -0.01029 -0.00827 Z6 -0.02208 0.00447 -0.00668 -0.11430 -0.01097 X7 0.00482 0.00551 -0.00515 -0.25217 0.00227 Y7 0.00004 -0.00300 -0.00036 -0.00204 -0.00696 Z7 0.02567 -0.00374 -0.00669 0.10707 -0.00014 X8 0.00346 -0.00005 0.02678 -0.00637 -0.00013 Y8 0.00039 -0.00201 -0.00001 -0.00188 0.00090 Z8 -0.00538 0.01165 -0.00666 0.06070 -0.00320 X9 -0.00787 -0.00727 -0.01520 -0.03734 0.00687 Y9 -0.00131 0.00391 0.00017 -0.00983 0.00032 Z9 0.01560 -0.00551 0.00636 -0.02704 0.00469 Z2 X3 Y3 Z3 X4 Z2 0.56544 X3 -0.01917 0.58487 Y3 0.00537 -0.02052 0.04205 Z3 -0.04460 0.08794 -0.00094 0.62385 X4 -0.00345 -0.02168 -0.01689 -0.00608 0.11657 Y4 -0.00167 -0.00206 0.00271 0.00232 0.10780 Z4 -0.01804 0.00837 0.00800 0.00455 0.04203 X5 -0.00455 -0.02150 0.01667 -0.00396 0.00718 Y5 0.00284 -0.00179 0.00233 -0.00154 0.01180 Z5 -0.01890 0.00948 -0.00814 0.00553 0.00277 X6 -0.13980 -0.01143 -0.01235 0.02874 0.00111 Y6 -0.01778 0.00270 -0.00198 0.01014 -0.00007 Z6 -0.13968 -0.00442 -0.00761 0.02196 -0.00021 X7 0.12939 -0.02647 -0.00390 0.00377 0.00085 Y7 0.00580 0.00222 0.00211 -0.00566 0.00039 Z7 -0.12957 0.01741 0.00204 -0.00506 -0.00062 X8 -0.00415 -0.04798 -0.00118 0.01434 0.00075 Y8 -0.00284 -0.00399 -0.00702 0.00111 0.00073 Z8 0.00134 -0.01920 -0.01407 -0.31872 0.00144 X9 0.02430 -0.28827 0.02093 -0.18612 -0.00365 Y9 -0.00301 0.02267 -0.00586 0.00226 -0.00057 Z9 0.02242 -0.15233 0.01529 -0.17530 0.00119 Y4 Z4 X5 Y5 Z5 Y4 0.19879 Z4 0.06604 0.07377 X5 -0.01176 0.00277 0.11667 Y5 -0.02687 0.00720 -0.10787 0.19866 Z5 -0.00720 0.00431 0.04207 -0.06603 0.07378 X6 0.00015 0.00062 0.00009 -0.00323 0.00093 Y6 -0.00155 -0.00049 0.00012 -0.00205 0.00058 Z6 0.00007 -0.00326 -0.00047 -0.00193 -0.00290 X7 -0.00025 0.00054 -0.00059 -0.00088 0.00008 Y7 0.00074 0.00070 -0.00049 0.00105 -0.00080 Z7 -0.00036 0.00067 0.00047 0.00099 0.00105 X8 -0.00049 -0.00044 0.00090 0.00034 -0.00031 Y8 0.00068 0.00006 -0.00071 0.00053 -0.00005 Z8 -0.00063 0.00060 -0.00052 -0.00279 0.00047 X9 0.00180 0.00056 -0.00399 0.00199 -0.00064 Y9 -0.00148 0.00009 0.00081 -0.00108 0.00008 Z9 0.00126 -0.00064 0.00106 0.00149 -0.00148 X6 Y6 Z6 X7 Y7 X6 0.26103 Y6 0.02030 0.00374 Z6 0.13389 0.01175 0.13308 X7 -0.02474 -0.00988 0.00462 0.27193 Y7 -0.00329 0.00194 -0.00217 0.00515 0.00418 Z7 -0.00276 0.00486 0.01640 -0.12967 -0.00302 X8 0.00301 0.00057 0.00264 -0.00149 -0.00033 Y8 0.00374 0.00015 0.00192 -0.00202 0.00080 Z8 -0.03232 -0.00802 -0.01765 -0.02386 0.00672 X9 0.00892 -0.00343 0.00032 0.02787 -0.00164 Y9 0.00598 0.00072 0.00447 0.00399 -0.00087 Z9 0.00489 -0.00207 -0.00127 0.02026 -0.00121 Z7 X8 Y8 Z8 X9 Z7 0.12446 X8 0.00324 0.05043 Y8 0.00086 -0.00001 0.00442 Z8 0.01419 -0.01482 -0.00353 0.31360 X9 -0.02081 -0.00272 0.00375 0.03396 0.30706 Y9 -0.00151 0.00127 0.00155 0.01388 -0.02300 Z9 -0.01545 -0.02728 0.00248 0.01284 0.16364 Y9 Z9 Y9 0.00279 Z9 -0.01643 0.15252 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 80.82104 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00893 -0.00001 0.00009 -0.00011 -0.00002 0.00891 Y1 0.00048 0.00001 0.00015 -0.00005 0.00011 0.00059 Z1 0.00426 0.00001 0.00006 -0.00007 -0.00002 0.00424 X2 0.00639 -0.00008 -0.00012 0.00006 -0.00006 0.00633 Y2 0.00244 0.00000 -0.00032 0.00015 -0.00018 0.00227 Z2 2.81959 -0.00020 0.00002 -0.00021 -0.00019 2.81940 X3 2.51812 0.00005 -0.00003 0.00004 0.00001 2.51813 Y3 -0.00013 -0.00002 0.00006 -0.00030 -0.00024 -0.00037 Z3 -1.27198 0.00015 -0.00008 0.00023 0.00015 -1.27183 X4 -1.12395 0.00000 0.00002 -0.00012 -0.00010 -1.12405 Y4 -1.63964 -0.00001 0.00024 -0.00009 0.00016 -1.63949 Z4 -0.68509 0.00001 -0.00012 0.00008 -0.00004 -0.68513 X5 -1.11879 0.00001 -0.00003 0.00011 0.00009 -1.11870 Y5 1.64071 -0.00003 0.00010 -0.00001 0.00009 1.64080 Z5 -0.69396 -0.00001 0.00013 -0.00010 0.00003 -0.69393 X6 1.75590 0.00057 0.00193 0.00016 0.00209 1.75800 Y6 0.16870 0.00041 0.00143 0.00120 0.00263 0.17133 Z6 3.89849 0.00039 0.00056 0.00066 0.00122 3.89971 X7 -1.77552 -0.00033 -0.00124 0.00004 -0.00121 -1.77673 Y7 -0.11187 -0.00026 0.00088 -0.00124 -0.00035 -0.11222 Z7 3.85078 0.00022 -0.00015 0.00077 0.00062 3.85140 X8 2.63137 0.00004 -0.00057 0.00090 0.00033 2.63171 Y8 0.11053 0.00026 0.00026 0.00091 0.00117 0.11169 Z8 -3.32813 -0.00034 -0.00097 0.00003 -0.00094 -3.32907 X9 4.27490 -0.00019 0.00062 -0.00092 -0.00030 4.27460 Y9 -0.16399 -0.00036 -0.00160 0.00157 -0.00003 -0.16401 Z9 -0.19786 -0.00011 0.00064 -0.00081 -0.00017 -0.19803 Item Value Threshold Pt 3 Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.002630 0.001800 NO RMS Displacement 0.000804 0.001200 YES Predicted change in energy=-2.184995D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:36:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004716 0.000313 0.002244 2 2 C 0 0.003349 0.001200 1.491963 3 3 C 0 1.332535 -0.000194 -0.673024 4 4 H 0 -0.594820 -0.867578 -0.362556 5 5 H 0 -0.591990 0.868272 -0.367212 6 6 H 0 0.930292 0.090665 2.063639 7 7 H 0 -0.940204 -0.059387 2.038075 8 8 H 0 1.392638 0.059105 -1.761669 9 9 H 0 2.262020 -0.086792 -0.104796 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004716 0.000313 0.002244 2 6 0 0.003349 0.001200 1.491963 3 6 0 1.332535 -0.000194 -0.673024 4 1 0 -0.594820 -0.867578 -0.362556 5 1 0 -0.591990 0.868272 -0.367212 6 1 0 0.930292 0.090665 2.063639 7 1 0 -0.940204 -0.059387 2.038075 8 1 0 1.392638 0.059105 -1.761669 9 1 0 2.262020 -0.086792 -0.104796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489719 0.000000 3 C 1.489661 2.540454 0.000000 4 H 1.116135 2.133499 2.136222 0.000000 5 H 1.116203 2.136065 2.133436 1.735859 0.000000 6 H 2.261460 1.092722 2.767558 3.021691 2.971709 7 H 2.245227 1.091880 3.538206 2.556460 2.601386 8 H 2.245256 3.538304 1.091914 2.601202 2.556953 9 H 2.261519 2.767486 1.092852 2.972811 3.020991 6 7 8 9 6 H 0.000000 7 H 1.876679 0.000000 8 H 3.853276 4.460296 0.000000 9 H 2.550902 3.853166 1.876789 0.000000 Interatomic angles: C2-C1-C3=117.0084 C2-C1-H4=109.0754 C3-C1-H4=109.2913 C2-H4-C3= 73.0242 C2-C1-H5=109.2712 C3-C1-H5=109.0704 C2-H5-C3= 73.0286 H4-C1-H5=102.0821 C2-H4-H5= 66.0881 C3-H5-H4= 66.0953 C1-C2-H6=121.4959 C3-C1-H6= 92.7741 C3-C2-H6= 90.118 H4-C1-H6=123.2876 H4-C2-H6=136.5463 H4-C3-H6= 74.8401 H5-C1-H6=119.3039 H5-C2-H6=131.1887 H5-C3-H6= 73.3684 H4-H5-H6= 74.7502 C1-C2-H7=120.0607 C3-C1-H7=141.8273 C3-C2-H7=151.4427 H4-C1-H7= 92.8441 H4-C2-H7= 99.7807 C3-H4-H7= 97.4699 H5-C1-H7= 95.4983 H5-C2-H7=102.5329 C3-H5-H7= 96.2071 H5-H4-H7= 71.736 C1-H7-H6= 65.8426 H6-C2-H7=118.4199 C3-H6-H7= 97.3984 H4-H7-H6= 84.4572 H5-H7-H6= 81.4117 C2-C1-H8=141.8289 C1-C3-H8=120.0656 C2-C3-H8=151.4527 H4-C1-H8= 95.4878 C2-H4-H8= 96.2146 H4-C3-H8=102.5102 H5-C1-H8= 92.8695 C2-H5-H8= 97.4629 H5-C3-H8= 99.8146 H4-H5-H8= 71.716 H6-C1-H8=117.5207 H6-C3-H8=172.7902 H6-H5-H8= 88.0341 H7-C1-H8=166.7056 H7-H4-H8=119.715 H7-H5-H8=119.6892 C2-C1-H9= 92.7667 C1-C3-H9=121.4962 C2-C3-H9= 90.1109 H4-C1-H9=119.3888 H4-C2-H9= 73.4023 H4-C3-H9=131.2705 H5-C1-H9=123.2212 H5-C2-H9= 74.8227 H5-C3-H9=136.4651 H5-H4-H9= 74.6939 H6-C1-H9= 68.664 C2-H6-H9= 89.5667 C3-H9-H6= 89.5679 H4-H9-H6= 65.8128 H5-H6-H9= 65.8129 H7-C1-H9=117.514 H7-C2-H9=172.7879 H7-H4-H9= 88.016 H7-H6-H9=120.2119 C1-H8-H9= 65.8423 C2-H9-H8= 97.402 H8-C3-H9=118.4167 H4-H8-H9= 81.4537 H5-H8-H9= 84.4157 H6-H9-H8=120.213 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3154968 9.4382591 7.9395852 Leave Link 202 at Mon Mar 23 09:36:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0622369973 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:36:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:36:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:36:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9848 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832766978450 Leave Link 401 at Mon Mar 23 09:36:49 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803142051409 DIIS: error= 4.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803142051409 IErMin= 1 ErrMin= 4.76D-05 ErrMax= 4.76D-05 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=2.84D-04 OVMax= 3.22D-04 Cycle 2 Pass 0 IDiag 1: E= -117.803142644595 Delta-E= -0.000000593186 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803142644595 IErMin= 2 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D+00 0.863D+00 Coeff: 0.137D+00 0.863D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=1.35D-04 DE=-5.93D-07 OVMax= 1.27D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -117.803172077240 Delta-E= -0.000029432646 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803172077240 IErMin= 1 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 9.97D-08 BMatP= 9.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=1.35D-04 DE=-2.94D-05 OVMax= 1.05D-04 Cycle 4 Pass 1 IDiag 1: E= -117.803172076446 Delta-E= 0.000000000794 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.803172077240 IErMin= 1 ErrMin= 1.26D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 9.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D+00 0.483D+00 Coeff: 0.517D+00 0.483D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=6.15D-05 DE= 7.94D-10 OVMax= 5.00D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803172106486 Delta-E= -0.000000030040 Rises=F Damp=F DIIS: error= 9.03D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803172106486 IErMin= 3 ErrMin= 9.03D-07 ErrMax= 9.03D-07 EMaxC= 1.00D-01 BMatC= 3.87D-10 BMatP= 9.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.282D-01 0.987D+00 Coeff: -0.149D-01 0.282D-01 0.987D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=4.38D-06 DE=-3.00D-08 OVMax= 6.04D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803172106622 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 5.80D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803172106622 IErMin= 4 ErrMin= 5.80D-07 ErrMax= 5.80D-07 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 3.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-01-0.376D-02 0.408D+00 0.619D+00 Coeff: -0.229D-01-0.376D-02 0.408D+00 0.619D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.28D-08 MaxDP=1.91D-06 DE=-1.36D-10 OVMax= 2.38D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803172106653 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803172106653 IErMin= 5 ErrMin= 1.54D-07 ErrMax= 1.54D-07 EMaxC= 1.00D-01 BMatC= 9.01D-12 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-02-0.497D-02-0.501D-01 0.169D+00 0.890D+00 Coeff: -0.339D-02-0.497D-02-0.501D-01 0.169D+00 0.890D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=8.68D-07 DE=-3.10D-11 OVMax= 1.14D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803172106657 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.01D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803172106657 IErMin= 6 ErrMin= 5.01D-08 ErrMax= 5.01D-08 EMaxC= 1.00D-01 BMatC= 7.84D-13 BMatP= 9.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.914D-03-0.680D-01-0.330D-01 0.249D+00 0.851D+00 Coeff: 0.210D-02-0.914D-03-0.680D-01-0.330D-01 0.249D+00 0.851D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=2.79D-07 DE=-4.09D-12 OVMax= 3.72D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803172106657 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.85D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803172106657 IErMin= 7 ErrMin= 9.85D-09 ErrMax= 9.85D-09 EMaxC= 1.00D-01 BMatC= 3.44D-14 BMatP= 7.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-03-0.869D-04-0.180D-01-0.165D-01 0.437D-01 0.251D+00 Coeff-Com: 0.739D+00 Coeff: 0.747D-03-0.869D-04-0.180D-01-0.165D-01 0.437D-01 0.251D+00 Coeff: 0.739D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.91D-09 MaxDP=3.59D-08 DE=-3.98D-13 OVMax= 5.00D-08 SCF Done: E(UB+HF-LYP) = -117.803172107 A.U. after 9 cycles Convg = 0.1910D-08 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168070562587D+02 PE=-4.102548936556D+02 EE= 1.065824282929D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0524 Leave Link 502 at Mon Mar 23 09:37:05 2009, MaxMem= 157286400 cpu: 14.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:37:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:37:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:37:16 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30769468D-01 3.60677107D-04-8.02605586D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014101 0.000010646 0.000002721 2 6 0.000040780 -0.000003656 -0.000055400 3 6 0.000081451 -0.000004746 0.000076988 4 1 0.000001081 -0.000002740 0.000003045 5 1 0.000005137 -0.000005786 0.000000540 6 1 -0.000033019 0.000082521 0.000006684 7 1 -0.000010116 -0.000045885 0.000030889 8 1 0.000017238 0.000045352 -0.000001276 9 1 -0.000088451 -0.000075706 -0.000064192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088451 RMS 0.000042542 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000014( 1) 0.000011( 10) 0.000003( 19) 2 C 0.000041( 2) -0.000004( 11) -0.000055( 20) 3 C 0.000081( 3) -0.000005( 12) 0.000077( 21) 4 H 0.000001( 4) -0.000003( 13) 0.000003( 22) 5 H 0.000005( 5) -0.000006( 14) 0.000001( 23) 6 H -0.000033( 6) 0.000083( 15) 0.000007( 24) 7 H -0.000010( 7) -0.000046( 16) 0.000031( 25) 8 H 0.000017( 8) 0.000045( 17) -0.000001( 26) 9 H -0.000088( 9) -0.000076( 18) -0.000064( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000088451 RMS 0.000042542 Leave Link 716 at Mon Mar 23 09:37:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 3 Step number 5 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48069 Y1 0.00035 0.41674 Z1 -0.00750 -0.00056 0.48800 X2 -0.07928 -0.01419 -0.00243 0.58365 Y2 -0.00043 -0.03677 -0.00016 0.01716 0.04449 Z2 0.00703 0.00314 -0.23680 0.01049 0.00684 X3 -0.20535 0.00648 0.07107 0.04362 -0.00520 Y3 0.00064 -0.03492 0.00006 0.01742 0.00053 Z3 0.06030 -0.00896 -0.11362 0.00430 0.00230 X4 -0.09965 -0.10262 -0.03710 -0.00133 -0.00056 Y4 -0.09761 -0.17569 -0.05981 0.00227 0.00265 Z4 -0.03701 -0.06272 -0.06197 -0.01736 -0.01888 X5 -0.09989 0.10246 -0.03694 0.00147 0.00081 Y5 0.09768 -0.17513 0.05987 0.00162 0.00249 Z5 -0.03713 0.06252 -0.06191 -0.01697 0.01907 X6 0.00463 0.00643 0.00483 -0.24900 -0.01670 Y6 0.00021 0.00688 0.00079 -0.01007 -0.00770 Z6 -0.02080 0.00281 -0.00748 -0.11758 -0.00859 X7 0.00367 0.00711 -0.00435 -0.25010 0.00000 Y7 -0.00001 -0.00300 -0.00038 -0.00146 -0.00697 Z7 0.02633 -0.00489 -0.00733 0.10777 0.00148 X8 0.00359 -0.00041 0.02654 -0.00511 0.00038 Y8 0.00044 -0.00200 0.00001 -0.00266 0.00089 Z8 -0.00642 0.01292 -0.00608 0.06401 -0.00502 X9 -0.00840 -0.00560 -0.01411 -0.04391 0.00455 Y9 -0.00127 0.00388 0.00017 -0.01009 0.00036 Z9 0.01522 -0.00426 0.00718 -0.03222 0.00295 Z2 X3 Y3 Z3 X4 Z2 0.54456 X3 -0.00407 0.58101 Y3 0.00570 -0.01979 0.04218 Z3 -0.02392 0.07697 -0.00072 0.60562 X4 -0.00311 -0.02175 -0.01687 -0.00631 0.11657 Y4 -0.00210 -0.00194 0.00269 0.00264 0.10780 Z4 -0.01785 0.00833 0.00802 0.00442 0.04203 X5 -0.00363 -0.02176 0.01671 -0.00464 0.00717 Y5 0.00135 -0.00114 0.00230 -0.00030 0.01181 Z5 -0.01808 0.00922 -0.00811 0.00491 0.00277 X6 -0.13132 -0.02519 -0.01354 0.01603 0.00078 Y6 -0.01455 0.00093 -0.00195 0.00726 -0.00010 Z6 -0.13067 -0.01329 -0.00808 0.01171 -0.00041 X7 0.11963 -0.01836 -0.00360 0.01403 0.00103 Y7 0.00637 0.00246 0.00219 -0.00586 0.00040 Z7 -0.12032 0.01240 0.00213 -0.01327 -0.00072 X8 -0.00015 -0.04919 -0.00101 0.01133 0.00073 Y8 -0.00372 -0.00423 -0.00712 0.00149 0.00072 Z8 -0.00468 -0.01215 -0.01360 -0.31124 0.00160 X9 0.00513 -0.28303 0.02005 -0.17201 -0.00356 Y9 -0.00304 0.02243 -0.00589 0.00214 -0.00057 Z9 0.00776 -0.14848 0.01460 -0.16460 0.00126 Y4 Z4 X5 Y5 Z5 Y4 0.19879 Z4 0.06604 0.07377 X5 -0.01175 0.00277 0.11665 Y5 -0.02689 0.00720 -0.10783 0.19858 Z5 -0.00719 0.00431 0.04206 -0.06599 0.07376 X6 0.00053 0.00043 -0.00072 -0.00217 0.00023 Y6 -0.00150 -0.00051 0.00001 -0.00185 0.00048 Z6 0.00031 -0.00338 -0.00100 -0.00115 -0.00337 X7 -0.00047 0.00064 -0.00010 -0.00164 0.00052 Y7 0.00073 0.00070 -0.00048 0.00105 -0.00080 Z7 -0.00021 0.00061 0.00016 0.00155 0.00077 X8 -0.00045 -0.00045 0.00082 0.00053 -0.00038 Y8 0.00068 0.00006 -0.00072 0.00052 -0.00005 Z8 -0.00083 0.00070 -0.00010 -0.00338 0.00083 X9 0.00164 0.00061 -0.00365 0.00114 -0.00030 Y9 -0.00147 0.00009 0.00080 -0.00107 0.00007 Z9 0.00114 -0.00060 0.00132 0.00085 -0.00123 X6 Y6 Z6 X7 Y7 X6 0.26581 Y6 0.01838 0.00329 Z6 0.13277 0.01017 0.12997 X7 -0.02191 -0.00829 0.00849 0.26752 Y7 -0.00423 0.00191 -0.00264 0.00552 0.00423 Z7 -0.00833 0.00357 0.01185 -0.12509 -0.00311 X8 -0.00043 0.00008 0.00036 0.00063 -0.00028 Y8 0.00504 0.00022 0.00259 -0.00256 0.00074 Z8 -0.03279 -0.00688 -0.01595 -0.02627 0.00714 X9 0.02603 -0.00115 0.01147 0.01762 -0.00191 Y9 0.00627 0.00070 0.00457 0.00394 -0.00089 Z9 0.01815 -0.00033 0.00731 0.01240 -0.00143 Z7 X8 Y8 Z8 X9 Z7 0.12076 X8 0.00187 0.05007 Y8 0.00104 -0.00005 0.00449 Z8 0.01749 -0.01302 -0.00412 0.31290 X9 -0.01437 -0.00110 0.00401 0.02513 0.30001 Y9 -0.00156 0.00121 0.00158 0.01377 -0.02271 Z9 -0.01055 -0.02609 0.00270 0.00603 0.15845 Y9 Z9 Y9 0.00280 Z9 -0.01621 0.14870 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 141.25636 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00891 0.00000 0.00000 -0.00003 -0.00004 0.00888 Y1 0.00059 0.00000 0.00001 0.00002 0.00003 0.00062 Z1 0.00424 0.00000 0.00000 0.00000 -0.00001 0.00424 X2 0.00633 0.00001 0.00000 0.00005 0.00005 0.00637 Y2 0.00227 0.00000 -0.00001 -0.00008 -0.00009 0.00217 Z2 2.81940 -0.00002 -0.00001 -0.00003 -0.00005 2.81935 X3 2.51813 0.00002 0.00000 -0.00002 -0.00002 2.51811 Y3 -0.00037 0.00000 -0.00002 0.00009 0.00008 -0.00029 Z3 -1.27183 0.00003 0.00001 0.00002 0.00003 -1.27180 X4 -1.12405 0.00000 -0.00001 0.00003 0.00003 -1.12402 Y4 -1.63949 0.00000 0.00001 -0.00002 -0.00001 -1.63949 Z4 -0.68513 0.00000 0.00000 -0.00002 -0.00002 -0.68516 X5 -1.11870 0.00000 0.00001 -0.00007 -0.00006 -1.11876 Y5 1.64080 -0.00001 0.00001 0.00000 0.00000 1.64080 Z5 -0.69393 0.00000 0.00000 0.00008 0.00008 -0.69385 X6 1.75800 0.00001 0.00016 -0.00008 0.00008 1.75808 Y6 0.17133 0.00003 0.00019 0.00050 0.00069 0.17203 Z6 3.89971 0.00003 0.00010 0.00009 0.00019 3.89990 X7 -1.77673 -0.00003 -0.00009 0.00016 0.00006 -1.77667 Y7 -0.11222 -0.00001 -0.00002 0.00076 0.00074 -0.11149 Z7 3.85140 0.00004 0.00005 0.00022 0.00026 3.85167 X8 2.63171 0.00002 0.00003 0.00022 0.00025 2.63195 Y8 0.11169 0.00001 0.00008 -0.00097 -0.00089 0.11080 Z8 -3.32907 -0.00001 -0.00007 0.00008 0.00001 -3.32906 X9 4.27460 -0.00009 -0.00002 -0.00021 -0.00023 4.27437 Y9 -0.16401 -0.00002 0.00001 -0.00065 -0.00064 -0.16466 Z9 -0.19803 -0.00007 -0.00001 -0.00021 -0.00023 -0.19826 Item Value Threshold Pt 3 Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000889 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in energy=-3.976729D-08 Optimization completed. -- Optimized point # 3 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0047 -DE/DX = 0.0 ! ! Y1 0.0003 -DE/DX = 0.0 ! ! Z1 0.0022 -DE/DX = 0.0 ! ! X2 0.0034 -DE/DX = 0.0 ! ! Y2 0.0012 -DE/DX = 0.0 ! ! Z2 1.4919 -DE/DX = -0.0001 ! ! X3 1.3325 -DE/DX = 0.0001 ! ! Y3 -0.0002 -DE/DX = 0.0 ! ! Z3 -0.673 -DE/DX = 0.0001 ! ! X4 -0.5948 -DE/DX = 0.0 ! ! Y4 -0.8676 -DE/DX = 0.0 ! ! Z4 -0.3626 -DE/DX = 0.0 ! ! X5 -0.592 -DE/DX = 0.0 ! ! Y5 0.8683 -DE/DX = 0.0 ! ! Z5 -0.3672 -DE/DX = 0.0 ! ! X6 0.9303 -DE/DX = 0.0 ! ! Y6 0.091 -DE/DX = 0.0001 ! ! Z6 2.0637 -DE/DX = 0.0 ! ! X7 -0.9402 -DE/DX = 0.0 ! ! Y7 -0.059 -DE/DX = 0.0 ! ! Z7 2.0382 -DE/DX = 0.0 ! ! X8 1.3928 -DE/DX = 0.0 ! ! Y8 0.0586 -DE/DX = 0.0 ! ! Z8 -1.7617 -DE/DX = 0.0 ! ! X9 2.2619 -DE/DX = -0.0001 ! ! Y9 -0.0871 -DE/DX = -0.0001 ! ! Z9 -0.1049 -DE/DX = -0.0001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.09082 NET REACTION COORDINATE UP TO THIS POINT = 0.28969 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 5 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:37:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004332 0.000601 0.002305 2 2 C 0 0.004395 0.001013 1.490554 3 3 C 0 1.334508 -0.000230 -0.671106 4 4 H 0 -0.594478 -0.868387 -0.361694 5 5 H 0 -0.590557 0.866589 -0.366968 6 6 H 0 0.920753 0.115454 2.065786 7 7 H 0 -0.943086 -0.071980 2.047358 8 8 H 0 1.397927 0.071384 -1.762031 9 9 H 0 2.235991 -0.109542 -0.123749 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004332 0.000601 0.002305 2 6 0 0.004395 0.001013 1.490554 3 6 0 1.334508 -0.000230 -0.671106 4 1 0 -0.594478 -0.868387 -0.361694 5 1 0 -0.590557 0.866589 -0.366968 6 1 0 0.920753 0.115454 2.065786 7 1 0 -0.943086 -0.071980 2.047358 8 1 0 1.397927 0.071384 -1.762031 9 1 0 2.235991 -0.109542 -0.123749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488249 0.000000 3 C 1.490922 2.538104 0.000000 4 H 1.116337 2.131977 2.137854 0.000000 5 H 1.113639 2.133911 2.133014 1.734988 0.000000 6 H 2.260746 1.087980 2.770407 3.025976 2.960837 7 H 2.255020 1.101399 3.547200 2.561118 2.614223 8 H 2.249444 3.539236 1.095111 2.610324 2.555899 9 H 2.237928 2.756486 1.060293 2.940071 3.000226 6 7 8 9 6 H 0.000000 7 H 1.873331 0.000000 8 H 3.857697 4.473515 0.000000 9 H 2.564086 3.849889 1.849068 0.000000 Interatomic angles: C2-C1-C3=116.8487 C2-C1-H4=109.0446 C3-C1-H4=109.3212 C2-H4-C3= 72.9435 C2-C1-H5=109.3537 C3-C1-H5=109.1021 C2-H5-C3= 73.0013 H4-C1-H5=102.161 C2-H4-H5= 66.0599 C3-H5-H4= 66.1774 C1-C2-H6=121.9231 C3-C1-H6= 92.9023 C3-C2-H6= 90.5133 H4-C1-H6=123.6831 H4-C2-H6=137.6318 H4-C3-H6= 74.8837 H5-C1-H6=118.6652 H5-C2-H6=130.7225 H5-C3-H6= 72.9852 H4-H5-H6= 75.2245 C1-C2-H7=120.3638 C3-C1-H7=141.6689 C3-C2-H7=151.8058 H4-C1-H7= 92.5956 H4-C2-H7= 99.8193 C3-H4-H7= 97.6243 H5-C1-H7= 95.8148 H5-C2-H7=103.1264 C3-H5-H7= 96.1704 H5-H4-H7= 72.0738 C1-H7-H6= 65.6501 H6-C2-H7=117.6607 C3-H6-H7= 97.741 H4-H7-H6= 84.5452 H5-H7-H6= 80.7348 C2-C1-H8=141.6568 C1-C3-H8=120.1045 C2-C3-H8=151.4912 H4-C1-H8= 95.8006 C2-H4-H8= 96.0188 H4-C3-H8=102.8845 H5-C1-H8= 92.659 C2-H5-H8= 97.5858 H5-C3-H8= 99.6559 H4-H5-H8= 72.079 H6-C1-H8=117.592 H6-C3-H8=171.9085 H6-H5-H8= 88.4199 H7-C1-H8=166.5597 H7-H4-H8=119.772 H7-H5-H8=119.8213 C2-C1-H9= 93.2273 C1-C3-H9=121.698 C2-C3-H9= 90.3409 H4-C1-H9=118.5696 H4-C2-H9= 72.678 H4-C3-H9=130.5849 H5-C1-H9=123.5238 H5-C2-H9= 74.4667 H5-C3-H9=137.3597 H5-H4-H9= 74.928 H6-C1-H9= 69.4934 C2-H6-H9= 88.3564 C3-H9-H6= 89.7513 H4-H9-H6= 66.2926 H5-H6-H9= 65.3209 H7-C1-H9=117.9343 H7-C2-H9=171.8298 H7-H4-H9= 88.5477 H7-H5-H9= 86.2942 H7-H6-H9=119.549 C1-H9-H8= 65.9912 C2-H9-H8= 98.5123 H8-C3-H9=118.1489 H4-H8-H9= 80.5267 H5-H8-H9= 84.2297 H6-H9-H8=121.0315 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.5522569 9.4347201 7.9500396 Leave Link 202 at Mon Mar 23 09:37:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.1593880726 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:37:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:37:27 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:37:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9848 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.833860203725 Leave Link 401 at Mon Mar 23 09:37:31 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.802018577493 DIIS: error= 1.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802018577493 IErMin= 1 ErrMin= 1.04D-03 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 7.05D-04 BMatP= 7.05D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.160 Goal= None Shift= 0.000 GapD= 0.157 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.65D-04 MaxDP=6.58D-03 OVMax= 6.56D-03 Cycle 2 Pass 0 IDiag 1: E= -117.802324043196 Delta-E= -0.000305465703 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.802324043196 IErMin= 2 ErrMin= 2.61D-04 ErrMax= 2.61D-04 EMaxC= 1.00D-01 BMatC= 4.79D-05 BMatP= 7.05D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: 0.957D-01 0.904D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.955D-01 0.905D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.39D-05 MaxDP=2.17D-03 DE=-3.05D-04 OVMax= 2.25D-03 Cycle 3 Pass 0 IDiag 1: E= -117.802337175598 Delta-E= -0.000013132402 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.802337175598 IErMin= 3 ErrMin= 2.07D-04 ErrMax= 2.07D-04 EMaxC= 1.00D-01 BMatC= 2.29D-05 BMatP= 4.79D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: -0.953D-02 0.390D+00 0.619D+00 Coeff-En: 0.000D+00 0.301D-01 0.970D+00 Coeff: -0.951D-02 0.390D+00 0.620D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=1.01D-03 DE=-1.31D-05 OVMax= 9.55D-04 Cycle 4 Pass 0 IDiag 1: E= -117.802343911290 Delta-E= -0.000006735692 Rises=F Damp=F DIIS: error= 5.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.802343911290 IErMin= 4 ErrMin= 5.25D-05 ErrMax= 5.25D-05 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 2.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.191D-01 0.198D+00 0.798D+00 Coeff: -0.152D-01 0.191D-01 0.198D+00 0.798D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=2.60D-04 DE=-6.74D-06 OVMax= 3.14D-04 Cycle 5 Pass 0 IDiag 1: E= -117.802344508870 Delta-E= -0.000000597580 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.802344508870 IErMin= 5 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 7.69D-08 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-03-0.356D-01-0.383D-01 0.829D-01 0.991D+00 Coeff: -0.247D-03-0.356D-01-0.383D-01 0.829D-01 0.991D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.64D-06 MaxDP=8.54D-05 DE=-5.98D-07 OVMax= 1.30D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.802369293802 Delta-E= -0.000024784932 Rises=F Damp=F DIIS: error= 6.68D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802369293802 IErMin= 1 ErrMin= 6.68D-06 ErrMax= 6.68D-06 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 2.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.64D-06 MaxDP=8.54D-05 DE=-2.48D-05 OVMax= 4.48D-05 Cycle 7 Pass 1 IDiag 1: E= -117.802369299085 Delta-E= -0.000000005284 Rises=F Damp=F DIIS: error= 5.56D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.802369299085 IErMin= 2 ErrMin= 5.56D-06 ErrMax= 5.56D-06 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 2.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D+00 0.606D+00 Coeff: 0.394D+00 0.606D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.63D-07 MaxDP=2.73D-05 DE=-5.28D-09 OVMax= 2.41D-05 Cycle 8 Pass 1 IDiag 1: E= -117.802369302602 Delta-E= -0.000000003516 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.802369302602 IErMin= 3 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-01 0.214D+00 0.808D+00 Coeff: -0.220D-01 0.214D+00 0.808D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=7.62D-06 DE=-3.52D-09 OVMax= 7.76D-06 Cycle 9 Pass 1 IDiag 1: E= -117.802369302968 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.802369302968 IErMin= 4 ErrMin= 3.31D-07 ErrMax= 3.31D-07 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.495D-01 0.249D+00 0.720D+00 Coeff: -0.180D-01 0.495D-01 0.249D+00 0.720D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.00D-08 MaxDP=8.69D-07 DE=-3.67D-10 OVMax= 1.51D-06 Cycle 10 Pass 1 IDiag 1: E= -117.802369302981 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 8.87D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.802369302981 IErMin= 5 ErrMin= 8.87D-08 ErrMax= 8.87D-08 EMaxC= 1.00D-01 BMatC= 3.96D-12 BMatP= 3.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03-0.184D-01-0.589D-01 0.123D+00 0.955D+00 Coeff: -0.124D-03-0.184D-01-0.589D-01 0.123D+00 0.955D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=4.83D-07 DE=-1.31D-11 OVMax= 9.44D-07 Cycle 11 Pass 1 IDiag 1: E= -117.802369302983 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.33D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.802369302983 IErMin= 6 ErrMin= 5.33D-08 ErrMax= 5.33D-08 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 3.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-02-0.178D-01-0.709D-01-0.558D-01 0.476D+00 0.666D+00 Coeff: 0.279D-02-0.178D-01-0.709D-01-0.558D-01 0.476D+00 0.666D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.93D-07 DE=-1.68D-12 OVMax= 2.65D-07 Cycle 12 Pass 1 IDiag 1: E= -117.802369302984 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.41D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.802369302984 IErMin= 7 ErrMin= 7.41D-09 ErrMax= 7.41D-09 EMaxC= 1.00D-01 BMatC= 1.09D-14 BMatP= 1.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-03 0.145D-03 0.396D-03-0.812D-02-0.266D-01 0.242D-01 Coeff-Com: 0.101D+01 Coeff: 0.124D-03 0.145D-03 0.396D-03-0.812D-02-0.266D-01 0.242D-01 Coeff: 0.101D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.54D-09 MaxDP=3.64D-08 DE=-7.11D-13 OVMax= 3.98D-08 SCF Done: E(UB+HF-LYP) = -117.802369303 A.U. after 12 cycles Convg = 0.1542D-08 -V/T = 2.0082 S**2 = 0.9851 KE= 1.168449160839D+02 PE=-4.104726428543D+02 EE= 1.066659693948D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9851, after 0.0518 Leave Link 502 at Mon Mar 23 09:37:50 2009, MaxMem= 157286400 cpu: 17.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:37:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:37:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:38:00 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.24281757D-01 4.70205112D-04-7.93449451D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001066394 -0.001144194 -0.000686776 2 6 -0.008002182 -0.000634172 0.003396396 3 6 -0.019931667 0.002452913 -0.014483687 4 1 0.000052576 0.000161358 -0.000005605 5 1 -0.000773350 0.001003629 -0.000485350 6 1 0.003250413 0.000455091 0.001126220 7 1 0.004851253 0.000260160 -0.003827477 8 1 -0.000856830 0.000026973 0.002030046 9 1 0.020343392 -0.002581758 0.012936232 ------------------------------------------------------------------- Cartesian Forces: Max 0.020343392 RMS 0.007036517 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.001066( 1) -0.001144( 10) -0.000687( 19) 2 C -0.008002( 2) -0.000634( 11) 0.003396( 20) 3 C -0.019932( 3) 0.002453( 12) -0.014484( 21) 4 H 0.000053( 4) 0.000161( 13) -0.000006( 22) 5 H -0.000773( 5) 0.001004( 14) -0.000485( 23) 6 H 0.003250( 6) 0.000455( 15) 0.001126( 24) 7 H 0.004851( 7) 0.000260( 16) -0.003827( 25) 8 H -0.000857( 8) 0.000027( 17) 0.002030( 26) 9 H 0.020343( 9) -0.002582( 18) 0.012936( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.020343392 RMS 0.007036517 Leave Link 716 at Mon Mar 23 09:38:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 4 Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48069 Y1 0.00035 0.41674 Z1 -0.00750 -0.00056 0.48800 X2 -0.07928 -0.01419 -0.00243 0.58365 Y2 -0.00043 -0.03677 -0.00016 0.01716 0.04449 Z2 0.00703 0.00314 -0.23680 0.01049 0.00684 X3 -0.20535 0.00648 0.07107 0.04362 -0.00520 Y3 0.00064 -0.03492 0.00006 0.01742 0.00053 Z3 0.06030 -0.00896 -0.11362 0.00430 0.00230 X4 -0.09965 -0.10262 -0.03710 -0.00133 -0.00056 Y4 -0.09761 -0.17569 -0.05981 0.00227 0.00265 Z4 -0.03701 -0.06272 -0.06197 -0.01736 -0.01888 X5 -0.09989 0.10246 -0.03694 0.00147 0.00081 Y5 0.09768 -0.17513 0.05987 0.00162 0.00249 Z5 -0.03713 0.06252 -0.06191 -0.01697 0.01907 X6 0.00463 0.00643 0.00483 -0.24900 -0.01670 Y6 0.00021 0.00688 0.00079 -0.01007 -0.00770 Z6 -0.02080 0.00281 -0.00748 -0.11758 -0.00859 X7 0.00367 0.00711 -0.00435 -0.25010 0.00000 Y7 -0.00001 -0.00300 -0.00038 -0.00146 -0.00697 Z7 0.02633 -0.00489 -0.00733 0.10777 0.00148 X8 0.00359 -0.00041 0.02654 -0.00511 0.00038 Y8 0.00044 -0.00200 0.00001 -0.00266 0.00089 Z8 -0.00642 0.01292 -0.00608 0.06401 -0.00502 X9 -0.00840 -0.00560 -0.01411 -0.04391 0.00455 Y9 -0.00127 0.00388 0.00017 -0.01009 0.00036 Z9 0.01522 -0.00426 0.00718 -0.03222 0.00295 Z2 X3 Y3 Z3 X4 Z2 0.54456 X3 -0.00407 0.58101 Y3 0.00570 -0.01979 0.04218 Z3 -0.02392 0.07697 -0.00072 0.60562 X4 -0.00311 -0.02175 -0.01687 -0.00631 0.11657 Y4 -0.00210 -0.00194 0.00269 0.00264 0.10780 Z4 -0.01785 0.00833 0.00802 0.00442 0.04203 X5 -0.00363 -0.02176 0.01671 -0.00464 0.00717 Y5 0.00135 -0.00114 0.00230 -0.00030 0.01181 Z5 -0.01808 0.00922 -0.00811 0.00491 0.00277 X6 -0.13132 -0.02519 -0.01354 0.01603 0.00078 Y6 -0.01455 0.00093 -0.00195 0.00726 -0.00010 Z6 -0.13067 -0.01329 -0.00808 0.01171 -0.00041 X7 0.11963 -0.01836 -0.00360 0.01403 0.00103 Y7 0.00637 0.00246 0.00219 -0.00586 0.00040 Z7 -0.12032 0.01240 0.00213 -0.01327 -0.00072 X8 -0.00015 -0.04919 -0.00101 0.01133 0.00073 Y8 -0.00372 -0.00423 -0.00712 0.00149 0.00072 Z8 -0.00468 -0.01215 -0.01360 -0.31124 0.00160 X9 0.00513 -0.28303 0.02005 -0.17201 -0.00356 Y9 -0.00304 0.02243 -0.00589 0.00214 -0.00057 Z9 0.00776 -0.14848 0.01460 -0.16460 0.00126 Y4 Z4 X5 Y5 Z5 Y4 0.19879 Z4 0.06604 0.07377 X5 -0.01175 0.00277 0.11665 Y5 -0.02689 0.00720 -0.10783 0.19858 Z5 -0.00719 0.00431 0.04206 -0.06599 0.07376 X6 0.00053 0.00043 -0.00072 -0.00217 0.00023 Y6 -0.00150 -0.00051 0.00001 -0.00185 0.00048 Z6 0.00031 -0.00338 -0.00100 -0.00115 -0.00337 X7 -0.00047 0.00064 -0.00010 -0.00164 0.00052 Y7 0.00073 0.00070 -0.00048 0.00105 -0.00080 Z7 -0.00021 0.00061 0.00016 0.00155 0.00077 X8 -0.00045 -0.00045 0.00082 0.00053 -0.00038 Y8 0.00068 0.00006 -0.00072 0.00052 -0.00005 Z8 -0.00083 0.00070 -0.00010 -0.00338 0.00083 X9 0.00164 0.00061 -0.00365 0.00114 -0.00030 Y9 -0.00147 0.00009 0.00080 -0.00107 0.00007 Z9 0.00114 -0.00060 0.00132 0.00085 -0.00123 X6 Y6 Z6 X7 Y7 X6 0.26581 Y6 0.01838 0.00329 Z6 0.13277 0.01017 0.12997 X7 -0.02191 -0.00829 0.00849 0.26752 Y7 -0.00423 0.00191 -0.00264 0.00552 0.00423 Z7 -0.00833 0.00357 0.01185 -0.12509 -0.00311 X8 -0.00043 0.00008 0.00036 0.00063 -0.00028 Y8 0.00504 0.00022 0.00259 -0.00256 0.00074 Z8 -0.03279 -0.00688 -0.01595 -0.02627 0.00714 X9 0.02603 -0.00115 0.01147 0.01762 -0.00191 Y9 0.00627 0.00070 0.00457 0.00394 -0.00089 Z9 0.01815 -0.00033 0.00731 0.01240 -0.00143 Z7 X8 Y8 Z8 X9 Z7 0.12076 X8 0.00187 0.05007 Y8 0.00104 -0.00005 0.00449 Z8 0.01749 -0.01302 -0.00412 0.31290 X9 -0.01437 -0.00110 0.00401 0.02513 0.30001 Y9 -0.00156 0.00121 0.00158 0.01377 -0.02271 Z9 -0.01055 -0.02609 0.00270 0.00603 0.15845 Y9 Z9 Y9 0.00280 Z9 -0.01621 0.14870 ANGLE THETA= 52.86693 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 51 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00819 -0.00006 0.00000 0.00016 0.00016 0.00835 Y1 0.00113 -0.00005 0.00000 -0.00003 -0.00003 0.00111 Z1 0.00436 -0.00013 0.00000 -0.00029 -0.00029 0.00406 X2 0.00831 -0.00124 0.00000 -0.00095 -0.00095 0.00736 Y2 0.00191 -0.00028 0.00000 -0.00169 -0.00169 0.00022 Z2 2.81674 -0.00048 0.00000 0.00167 0.00167 2.81841 X3 2.52185 -0.00361 0.00000 -0.00361 -0.00361 2.51825 Y3 -0.00044 0.00058 0.00000 0.00297 0.00297 0.00253 Z3 -1.26821 -0.00216 0.00000 -0.00247 -0.00247 -1.27067 X4 -1.12340 0.00015 0.00000 0.00073 0.00073 -1.12267 Y4 -1.64101 -0.00009 0.00000 0.00040 0.00040 -1.64062 Z4 -0.68350 0.00027 0.00000 -0.00144 -0.00144 -0.68494 X5 -1.11599 -0.00030 0.00000 -0.00339 -0.00339 -1.11938 Y5 1.63762 0.00047 0.00000 0.00280 0.00280 1.64041 Z5 -0.69347 -0.00043 0.00000 0.00009 0.00009 -0.69338 X6 1.73997 0.00024 0.00000 0.00873 0.00873 1.74870 Y6 0.21818 0.00794 0.00000 -0.00458 -0.00458 0.21360 Z6 3.90377 0.00173 0.00000 -0.00218 -0.00218 3.90159 X7 -1.78217 0.00391 0.00000 0.00645 0.00645 -1.77572 Y7 -0.13602 -0.00390 0.00000 0.01990 0.01990 -0.11612 Z7 3.86895 -0.00101 0.00000 -0.01275 -0.01275 3.85619 X8 2.64170 0.00071 0.00000 -0.00379 -0.00379 2.63790 Y8 0.13490 0.00414 0.00000 -0.01687 -0.01687 0.11802 Z8 -3.32976 0.00191 0.00000 0.00192 0.00192 -3.32783 X9 4.22541 0.01224 0.00000 0.04357 0.04357 4.26898 Y9 -0.20700 -0.00944 0.00000 -0.01650 -0.01650 -0.22350 Z9 -0.23385 0.00706 0.00000 0.02737 0.02737 -0.20648 Item Value Threshold Pt 4 Converged? Maximum Force 0.012238 0.000450 NO RMS Force 0.003983 0.000300 NO Maximum Displacement 0.043573 0.001800 NO RMS Displacement 0.012144 0.001200 NO Predicted change in energy=-7.361293D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:38:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004418 0.000586 0.002149 2 2 C 0 0.003893 0.000117 1.491438 3 3 C 0 1.332600 0.001340 -0.672412 4 4 H 0 -0.594093 -0.868177 -0.362457 5 5 H 0 -0.592351 0.868068 -0.366923 6 6 H 0 0.925373 0.113032 2.064632 7 7 H 0 -0.939671 -0.061450 2.040609 8 8 H 0 1.395919 0.062456 -1.761014 9 9 H 0 2.259048 -0.118272 -0.109263 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004418 0.000586 0.002149 2 6 0 0.003893 0.000117 1.491438 3 6 0 1.332600 0.001340 -0.672412 4 1 0 -0.594093 -0.868177 -0.362457 5 1 0 -0.592351 0.868068 -0.366923 6 1 0 0.925373 0.113032 2.064632 7 1 0 -0.939671 -0.061450 2.040609 8 1 0 1.395919 0.062456 -1.761014 9 1 0 2.259048 -0.118272 -0.109263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489289 0.000000 3 C 1.489665 2.539234 0.000000 4 H 1.116200 2.132709 2.136417 0.000000 5 H 1.115738 2.135966 2.133068 1.736252 0.000000 6 H 2.261557 1.091067 2.769426 3.026931 2.964123 7 H 2.247325 1.093478 3.539441 2.558312 2.604005 8 H 2.246963 3.538370 1.092153 2.604263 2.558460 9 H 2.260509 2.768029 1.090757 2.960892 3.028157 6 7 8 9 6 H 0.000000 7 H 1.873342 0.000000 8 H 3.854807 4.463481 0.000000 9 H 2.560862 3.854476 1.872414 0.000000 Interatomic angles: C2-C1-C3=116.9454 C2-C1-H4=109.0392 C3-C1-H4=109.3026 C2-H4-C3= 72.9953 C2-C1-H5=109.32 C3-C1-H5=109.0687 C2-H5-C3= 72.9971 H4-C1-H5=102.1396 C2-H4-H5= 66.0978 C3-H5-H4= 66.1055 C1-C2-H6=121.6698 C3-C1-H6= 92.8582 C3-C2-H6= 90.3266 H4-C1-H6=123.7072 H4-C2-H6=137.3591 H4-C3-H6= 74.9549 H5-C1-H6=118.739 H5-C2-H6=130.6002 H5-C3-H6= 73.1046 H4-H5-H6= 75.1482 C1-C2-H7=120.1686 C3-C1-H7=141.7495 C3-C2-H7=151.5866 H4-C1-H7= 92.8401 H4-C2-H7= 99.8865 C3-H4-H7= 97.4555 H5-C1-H7= 95.5556 H5-C2-H7=102.6477 C3-H5-H7= 96.1847 H5-H4-H7= 71.773 C1-H7-H6= 65.8471 H6-C2-H7=118.0837 C3-H6-H7= 97.4674 H4-H7-H6= 84.66 H5-H7-H6= 81.1308 C2-C1-H8=141.7127 C1-C3-H8=120.2036 C2-C3-H8=151.6134 H4-C1-H8= 95.5765 C2-H4-H8= 96.1468 H4-C3-H8=102.6897 H5-C1-H8= 92.8808 C2-H5-H8= 97.4228 H5-C3-H8= 99.9234 H4-H5-H8= 71.778 H6-C1-H8=117.5202 H6-C3-H8=172.4637 H6-H5-H8= 88.2159 H7-C1-H8=166.575 H7-H4-H8=119.6679 H7-H5-H8=119.6721 C2-C1-H9= 92.8442 C1-C3-H9=121.5635 C2-C3-H9= 90.2537 H4-C1-H9=118.5409 H4-C2-H9= 73.0428 H4-C3-H9=130.2744 H5-C1-H9=123.9212 H5-C2-H9= 75.0296 H5-C3-H9=137.4858 H5-H4-H9= 75.2847 H6-C1-H9= 68.9857 C2-H6-H9= 89.1135 C3-H9-H6= 89.1996 H4-H9-H6= 66.0229 H5-H6-H9= 66.0022 H7-C1-H9=117.5328 H7-C2-H9=172.3238 H7-H4-H9= 88.2795 H7-H6-H9=119.9462 C1-H8-H9= 65.833 C2-H9-H8= 97.4952 H8-C3-H9=118.1321 H4-H8-H9= 81.0261 H5-H8-H9= 84.7185 H6-H9-H8=120.0041 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3365134 9.4376418 7.9431617 Leave Link 202 at Mon Mar 23 09:38:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0730494633 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:38:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:38:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:38:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9852 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832859872195 Leave Link 401 at Mon Mar 23 09:38:11 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.802970586264 DIIS: error= 8.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802970586264 IErMin= 1 ErrMin= 8.92D-04 ErrMax= 8.92D-04 EMaxC= 1.00D-01 BMatC= 4.39D-04 BMatP= 4.39D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=6.32D-03 OVMax= 4.77D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803130024541 Delta-E= -0.000159438277 Rises=F Damp=F DIIS: error= 2.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803130024541 IErMin= 2 ErrMin= 2.25D-04 ErrMax= 2.25D-04 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 4.39D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: 0.134D+00 0.866D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.134D+00 0.866D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.26D-05 MaxDP=1.74D-03 DE=-1.59D-04 OVMax= 1.74D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803136705568 Delta-E= -0.000006681027 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803136705568 IErMin= 3 ErrMin= 1.76D-04 ErrMax= 1.76D-04 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 3.31D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: 0.133D-01 0.387D+00 0.600D+00 Coeff-En: 0.000D+00 0.186D+00 0.814D+00 Coeff: 0.133D-01 0.386D+00 0.600D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=7.83D-04 DE=-6.68D-06 OVMax= 7.09D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803140565793 Delta-E= -0.000003860225 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803140565793 IErMin= 4 ErrMin= 3.62D-05 ErrMax= 3.62D-05 EMaxC= 1.00D-01 BMatC= 6.83D-07 BMatP= 1.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.873D-02 0.510D-01 0.205D+00 0.753D+00 Coeff: -0.873D-02 0.510D-01 0.205D+00 0.753D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.90D-06 MaxDP=1.68D-04 DE=-3.86D-06 OVMax= 1.98D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803168024612 Delta-E= -0.000027458818 Rises=F Damp=F DIIS: error= 7.44D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803168024612 IErMin= 1 ErrMin= 7.44D-06 ErrMax= 7.44D-06 EMaxC= 1.00D-01 BMatC= 3.71D-08 BMatP= 3.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.90D-06 MaxDP=1.68D-04 DE=-2.75D-05 OVMax= 6.09D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803168038996 Delta-E= -0.000000014384 Rises=F Damp=F DIIS: error= 4.92D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803168038996 IErMin= 2 ErrMin= 4.92D-06 ErrMax= 4.92D-06 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 3.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D+00 0.679D+00 Coeff: 0.321D+00 0.679D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.03D-05 DE=-1.44D-08 OVMax= 3.04D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803168042500 Delta-E= -0.000000003504 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803168042500 IErMin= 3 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-01 0.268D+00 0.778D+00 Coeff: -0.460D-01 0.268D+00 0.778D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.01D-07 MaxDP=1.06D-05 DE=-3.50D-09 OVMax= 1.30D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803168043367 Delta-E= -0.000000000867 Rises=F Damp=F DIIS: error= 5.07D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803168043367 IErMin= 4 ErrMin= 5.07D-07 ErrMax= 5.07D-07 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 2.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-01 0.159D-01 0.232D+00 0.797D+00 Coeff: -0.446D-01 0.159D-01 0.232D+00 0.797D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=3.31D-06 DE=-8.67D-10 OVMax= 4.20D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803168043440 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803168043440 IErMin= 5 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 7.41D-12 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02-0.262D-01-0.650D-01 0.634D-01 0.103D+01 Coeff: 0.149D-02-0.262D-01-0.650D-01 0.634D-01 0.103D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.39D-08 MaxDP=1.24D-06 DE=-7.21D-11 OVMax= 1.53D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803168043444 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.42D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803168043444 IErMin= 6 ErrMin= 5.42D-08 ErrMax= 5.42D-08 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 7.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.120D-01-0.356D-01 0.346D-02 0.442D+00 0.600D+00 Coeff: 0.200D-02-0.120D-01-0.356D-01 0.346D-02 0.442D+00 0.600D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.97D-09 MaxDP=1.35D-07 DE=-4.60D-12 OVMax= 2.21D-07 SCF Done: E(UB+HF-LYP) = -117.803168043 A.U. after 10 cycles Convg = 0.7969D-08 -V/T = 2.0085 S**2 = 0.9851 KE= 1.168107624771D+02 PE=-4.102783508927D+02 EE= 1.065913709089D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9851, after 0.0523 Leave Link 502 at Mon Mar 23 09:38:28 2009, MaxMem= 157286400 cpu: 15.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:38:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:38:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:38:37 2009, MaxMem= 157286400 cpu: 4.9 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30700358D-01-1.81077610D-03-8.05931185D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164846 -0.000143331 -0.000138110 2 6 -0.001890889 0.000108189 0.000691847 3 6 -0.000652707 -0.000195482 -0.000999007 4 1 -0.000011946 0.000040009 -0.000019326 5 1 -0.000130220 0.000119513 -0.000074478 6 1 0.001189871 0.000156111 0.000272547 7 1 0.000672456 -0.000135324 -0.000799329 8 1 -0.000365782 0.000213989 0.000085581 9 1 0.001024373 -0.000163675 0.000980275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890889 RMS 0.000623064 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000165( 1) -0.000143( 10) -0.000138( 19) 2 C -0.001891( 2) 0.000108( 11) 0.000692( 20) 3 C -0.000653( 3) -0.000195( 12) -0.000999( 21) 4 H -0.000012( 4) 0.000040( 13) -0.000019( 22) 5 H -0.000130( 5) 0.000120( 14) -0.000074( 23) 6 H 0.001190( 6) 0.000156( 15) 0.000273( 24) 7 H 0.000672( 7) -0.000135( 16) -0.000799( 25) 8 H -0.000366( 8) 0.000214( 17) 0.000086( 26) 9 H 0.001024( 9) -0.000164( 18) 0.000980( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.001890889 RMS 0.000623064 Leave Link 716 at Mon Mar 23 09:38:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 4 Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48041 Y1 0.00065 0.41644 Z1 -0.00738 -0.00068 0.48796 X2 -0.07703 -0.01655 -0.00340 0.56623 Y2 -0.00087 -0.03628 0.00011 0.02014 0.04488 Z2 0.00624 0.00395 -0.23649 0.01670 0.00552 X3 -0.20273 0.00393 0.07045 0.02068 0.00435 Y3 0.00117 -0.03554 -0.00033 0.01421 -0.00081 Z3 0.06267 -0.01134 -0.11435 -0.01564 0.00896 X4 -0.09963 -0.10264 -0.03712 -0.00148 -0.00059 Y4 -0.09767 -0.17563 -0.05978 0.00268 0.00260 Z4 -0.03701 -0.06272 -0.06197 -0.01735 -0.01889 X5 -0.09975 0.10231 -0.03699 0.00031 0.00113 Y5 0.09750 -0.17495 0.05993 0.00312 0.00206 Z5 -0.03702 0.06240 -0.06196 -0.01790 0.01927 X6 0.00344 0.00769 0.00539 -0.24007 -0.01770 Y6 0.00044 0.00662 0.00065 -0.01167 -0.00785 Z6 -0.02113 0.00315 -0.00733 -0.11505 -0.00901 X7 0.00268 0.00812 -0.00399 -0.24212 -0.00206 Y7 0.00020 -0.00323 -0.00051 -0.00285 -0.00717 Z7 0.02725 -0.00584 -0.00770 0.10053 0.00297 X8 0.00395 -0.00080 0.02637 -0.00782 0.00062 Y8 0.00021 -0.00174 0.00015 -0.00104 0.00099 Z8 -0.00671 0.01320 -0.00600 0.06651 -0.00598 X9 -0.01134 -0.00271 -0.01333 -0.01870 -0.00501 Y9 -0.00164 0.00431 0.00046 -0.00805 0.00158 Z9 0.01309 -0.00213 0.00784 -0.01440 -0.00296 Z2 X3 Y3 Z3 X4 Z2 0.54243 X3 0.00247 0.58603 Y3 0.00740 -0.03587 0.04557 Z3 -0.01777 0.07105 -0.01124 0.59454 X4 -0.00304 -0.02231 -0.01678 -0.00669 0.11657 Y4 -0.00225 -0.00132 0.00274 0.00316 0.10780 Z4 -0.01785 0.00830 0.00803 0.00440 0.04203 X5 -0.00325 -0.02254 0.01625 -0.00553 0.00715 Y5 0.00087 -0.00029 0.00295 0.00076 0.01184 Z5 -0.01776 0.00828 -0.00837 0.00401 0.00276 X6 -0.13466 -0.01005 -0.01302 0.02820 0.00082 Y6 -0.01385 -0.00388 -0.00134 0.00387 -0.00009 Z6 -0.13158 -0.00985 -0.00765 0.01467 -0.00039 X7 0.11699 -0.01218 -0.00068 0.02067 0.00114 Y7 0.00700 -0.00215 0.00287 -0.00905 0.00041 Z7 -0.11781 0.00441 0.00028 -0.02066 -0.00080 X8 0.00088 -0.05420 -0.00102 0.00740 0.00072 Y8 -0.00440 0.00028 -0.00762 0.00472 0.00071 Z8 -0.00541 -0.01221 -0.01202 -0.31032 0.00166 X9 -0.00232 -0.28270 0.03574 -0.16213 -0.00300 Y9 -0.00422 0.03495 -0.00882 0.01016 -0.00066 Z9 0.00224 -0.14291 0.02390 -0.15453 0.00159 Y4 Z4 X5 Y5 Z5 Y4 0.19878 Z4 0.06604 0.07377 X5 -0.01172 0.00277 0.11659 Y5 -0.02693 0.00720 -0.10776 0.19849 Z5 -0.00717 0.00431 0.04200 -0.06592 0.07372 X6 0.00032 0.00042 -0.00005 -0.00305 0.00073 Y6 -0.00146 -0.00051 -0.00015 -0.00163 0.00037 Z6 0.00025 -0.00338 -0.00083 -0.00137 -0.00323 X7 -0.00067 0.00065 0.00034 -0.00219 0.00091 Y7 0.00076 0.00071 -0.00063 0.00126 -0.00089 Z7 -0.00004 0.00061 -0.00029 0.00213 0.00040 X8 -0.00039 -0.00045 0.00061 0.00080 -0.00054 Y8 0.00065 0.00005 -0.00057 0.00030 0.00005 Z8 -0.00089 0.00070 0.00000 -0.00349 0.00094 X9 0.00097 0.00064 -0.00267 0.00002 0.00078 Y9 -0.00150 0.00008 0.00114 -0.00156 0.00025 Z9 0.00068 -0.00059 0.00212 -0.00011 -0.00043 X6 Y6 Z6 X7 Y7 X6 0.26155 Y6 0.01894 0.00335 Z6 0.13148 0.01040 0.12961 X7 -0.02642 -0.00722 0.00731 0.26439 Y7 -0.00378 0.00199 -0.00244 0.00649 0.00433 Z7 -0.00448 0.00278 0.01290 -0.12197 -0.00381 X8 0.00082 -0.00006 0.00075 0.00205 -0.00039 Y8 0.00444 0.00018 0.00236 -0.00359 0.00069 Z8 -0.03439 -0.00639 -0.01633 -0.02700 0.00760 X9 0.00996 0.00369 0.00771 0.01011 0.00269 Y9 0.00616 0.00013 0.00430 0.00179 -0.00150 Z9 0.00730 0.00268 0.00467 0.00644 0.00140 Z7 X8 Y8 Z8 X9 Z7 0.11783 X8 0.00068 0.04971 Y8 0.00182 0.00011 0.00450 Z8 0.01839 -0.01250 -0.00458 0.31286 X9 -0.00534 0.00416 -0.00055 0.02464 0.29419 Y9 -0.00028 0.00113 0.00205 0.01254 -0.03484 Z9 -0.00394 -0.02258 -0.00016 0.00517 0.14935 Y9 Z9 Y9 0.00530 Z9 -0.02329 0.13956 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 80.56247 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 13 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00835 0.00006 0.00004 0.00026 0.00030 0.00865 Y1 0.00111 -0.00005 -0.00003 -0.00063 -0.00066 0.00045 Z1 0.00406 -0.00003 -0.00001 -0.00012 -0.00013 0.00393 X2 0.00736 -0.00055 -0.00012 -0.00065 -0.00076 0.00659 Y2 0.00022 0.00014 0.00000 0.00195 0.00195 0.00217 Z2 2.81841 0.00018 0.00016 0.00067 0.00083 2.81924 X3 2.51825 -0.00009 -0.00024 0.00061 0.00036 2.51861 Y3 0.00253 -0.00023 0.00003 -0.00288 -0.00284 -0.00031 Z3 -1.27067 -0.00025 -0.00022 -0.00016 -0.00039 -1.27106 X4 -1.12267 -0.00003 -0.00003 -0.00193 -0.00196 -1.12463 Y4 -1.64062 0.00005 0.00009 0.00083 0.00092 -1.63970 Z4 -0.68494 -0.00001 -0.00011 0.00045 0.00035 -0.68460 X5 -1.11938 -0.00010 -0.00019 0.00163 0.00144 -1.11794 Y5 1.64041 0.00010 0.00020 0.00046 0.00066 1.64107 Z5 -0.69338 -0.00008 -0.00002 -0.00166 -0.00168 -0.69506 X6 1.74870 0.00119 0.00111 0.00374 0.00485 1.75355 Y6 0.21360 -0.00016 -0.00265 0.00762 0.00497 0.21857 Z6 3.90159 0.00028 -0.00023 -0.00317 -0.00340 3.89819 X7 -1.77572 0.00061 0.00037 0.00011 0.00048 -1.77524 Y7 -0.11612 -0.00026 0.00160 -0.02261 -0.02101 -0.13713 Z7 3.85619 -0.00072 -0.00107 -0.00382 -0.00489 3.85130 X8 2.63790 -0.00038 -0.00057 -0.00426 -0.00484 2.63306 Y8 0.11802 0.00029 -0.00156 0.02220 0.02063 0.13866 Z8 -3.32783 0.00006 0.00005 0.00073 0.00079 -3.32705 X9 4.26898 0.00069 0.00313 -0.00189 0.00124 4.27022 Y9 -0.22350 0.00048 0.00228 0.01002 0.01230 -0.21121 Z9 -0.20648 0.00081 0.00224 0.00289 0.00513 -0.20135 Item Value Threshold Pt 4 Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.021007 0.001800 NO RMS Displacement 0.006605 0.001200 NO Predicted change in energy=-1.119350D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:38:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004575 0.000237 0.002078 2 2 C 0 0.003489 0.001148 1.491878 3 3 C 0 1.332792 -0.000163 -0.672617 4 4 H 0 -0.595129 -0.867690 -0.362274 5 5 H 0 -0.591589 0.868419 -0.367810 6 6 H 0 0.927940 0.115660 2.062834 7 7 H 0 -0.939417 -0.072566 2.038019 8 8 H 0 1.393358 0.073374 -1.760598 9 9 H 0 2.259706 -0.111765 -0.106549 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004575 0.000237 0.002078 2 6 0 0.003489 0.001148 1.491878 3 6 0 1.332792 -0.000163 -0.672617 4 1 0 -0.595129 -0.867690 -0.362274 5 1 0 -0.591589 0.868419 -0.367810 6 1 0 0.927940 0.115660 2.062834 7 1 0 -0.939417 -0.072566 2.038019 8 1 0 1.393358 0.073374 -1.760598 9 1 0 2.259706 -0.111765 -0.106549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489800 0.000000 3 C 1.489757 2.540096 0.000000 4 H 1.116107 2.133331 2.136772 0.000000 5 H 1.116230 2.136520 2.133210 1.736122 0.000000 6 H 2.261115 1.092572 2.767673 3.027848 2.963722 7 H 2.245324 1.092143 3.537757 2.551894 2.606617 8 H 2.245238 3.537732 1.092144 2.606721 2.551856 9 H 2.260522 2.767351 1.091813 2.964270 3.026367 6 7 8 9 6 H 0.000000 7 H 1.876984 0.000000 8 H 3.851887 4.460116 0.000000 9 H 2.555689 3.851636 1.876356 0.000000 Interatomic angles: C2-C1-C3=116.971 C2-C1-H4=109.0585 C3-C1-H4=109.3295 C2-H4-C3= 73.0047 C2-C1-H5=109.2996 C3-C1-H5=109.0449 C2-H5-C3= 73.0121 H4-C1-H5=102.1037 C2-H4-H5= 66.1048 C3-H5-H4= 66.1168 C1-C2-H6=121.4684 C3-C1-H6= 92.7906 C3-C2-H6= 90.1467 H4-C1-H6=123.8238 H4-C2-H6=137.2483 H4-C3-H6= 75.0166 H5-C1-H6=118.7122 H5-C2-H6=130.3904 H5-C3-H6= 73.1288 H4-H5-H6= 75.1933 C1-C2-H7=120.0431 C3-C1-H7=141.7656 C3-C2-H7=151.3904 H4-C1-H7= 92.5729 H4-C2-H7= 99.4899 C3-H4-H7= 97.5758 H5-C1-H7= 95.8052 H5-C2-H7=102.8383 C3-H5-H7= 96.0427 H5-H4-H7= 72.0429 C1-H7-H6= 65.8245 H6-C2-H7=118.4411 C3-H6-H7= 97.3694 H4-H7-H6= 84.8052 H5-H7-H6= 80.9814 C2-C1-H8=141.7673 C1-C3-H8=120.0389 C2-C3-H8=151.3865 H4-C1-H8= 95.8198 C2-H4-H8= 96.0357 H4-C3-H8=102.8299 H5-C1-H8= 92.5717 C2-H5-H8= 97.5826 H5-C3-H8= 99.4945 H4-H5-H8= 72.0476 H6-C1-H8=117.4678 H6-C3-H8=171.8436 H6-H5-H8= 88.2627 H7-C1-H8=166.6485 H7-H4-H8=119.6694 H7-H5-H8=119.6748 C2-C1-H9= 92.7978 C1-C3-H9=121.4753 C2-C3-H9= 90.1456 H4-C1-H9=118.8043 H4-C2-H9= 73.1507 H4-C3-H9=130.4803 H5-C1-H9=123.7401 H5-C2-H9= 74.9824 H5-C3-H9=137.1719 H5-H4-H9= 75.1257 H6-C1-H9= 68.8342 C2-H6-H9= 89.3123 C3-H9-H6= 89.3471 H4-H9-H6= 66.0501 H5-H6-H9= 66.0217 H7-C1-H9=117.4768 H7-C2-H9=171.8803 H7-H4-H9= 88.2426 H7-H6-H9=119.8862 C1-H8-H9= 65.8153 C2-H9-H8= 97.3947 H8-C3-H9=118.4435 H4-H8-H9= 81.0088 H5-H8-H9= 84.7649 H6-H9-H8=119.9269 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3013182 9.4380735 7.9424140 Leave Link 202 at Mon Mar 23 09:38:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0642183268 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:38:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:38:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:38:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9850 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832797084851 Leave Link 401 at Mon Mar 23 09:38:49 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803124804737 DIIS: error= 4.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803124804737 IErMin= 1 ErrMin= 4.06D-04 ErrMax= 4.06D-04 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 5.21D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=2.64D-03 OVMax= 3.31D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803153424679 Delta-E= -0.000028619943 Rises=F Damp=F DIIS: error= 7.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803153424679 IErMin= 2 ErrMin= 7.37D-05 ErrMax= 7.37D-05 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 5.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.878D-01 0.109D+01 Coeff: -0.878D-01 0.109D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=4.44D-04 DE=-2.86D-05 OVMax= 6.93D-04 Cycle 3 Pass 0 IDiag 1: E= -117.803154795746 Delta-E= -0.000001371067 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803154795746 IErMin= 3 ErrMin= 3.60D-05 ErrMax= 3.60D-05 EMaxC= 1.00D-01 BMatC= 3.96D-07 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-01 0.285D+00 0.756D+00 Coeff: -0.412D-01 0.285D+00 0.756D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.01D-06 MaxDP=1.95D-04 DE=-1.37D-06 OVMax= 2.14D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -117.803182901092 Delta-E= -0.000028105346 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803182901092 IErMin= 1 ErrMin= 2.42D-05 ErrMax= 2.42D-05 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=8.01D-06 MaxDP=1.95D-04 DE=-2.81D-05 OVMax= 1.04D-04 Cycle 5 Pass 1 IDiag 1: E= -117.803182909733 Delta-E= -0.000000008641 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803182909733 IErMin= 1 ErrMin= 2.42D-05 ErrMax= 2.92D-05 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D+00 0.481D+00 Coeff: 0.519D+00 0.481D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=4.94D-05 DE=-8.64D-09 OVMax= 5.44D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803182951288 Delta-E= -0.000000041554 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803182951288 IErMin= 3 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D+00-0.280D-01 0.115D+01 Coeff: -0.124D+00-0.280D-01 0.115D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.33D-07 MaxDP=2.18D-05 DE=-4.16D-08 OVMax= 2.49D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803182952368 Delta-E= -0.000000001080 Rises=F Damp=F DIIS: error= 6.68D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803182952368 IErMin= 4 ErrMin= 6.68D-07 ErrMax= 6.68D-07 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-01-0.271D-01 0.295D+00 0.786D+00 Coeff: -0.538D-01-0.271D-01 0.295D+00 0.786D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=2.48D-06 DE=-1.08D-09 OVMax= 3.91D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803182952425 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803182952425 IErMin= 5 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 3.30D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-03-0.565D-02-0.729D-01 0.309D+00 0.770D+00 Coeff: -0.665D-03-0.565D-02-0.729D-01 0.309D+00 0.770D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.09D-08 MaxDP=1.39D-06 DE=-5.64D-11 OVMax= 1.69D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803182952435 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 7.79D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803182952435 IErMin= 6 ErrMin= 7.79D-08 ErrMax= 7.79D-08 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 3.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.874D-03-0.467D-01 0.860D-01 0.319D+00 0.640D+00 Coeff: 0.266D-02-0.874D-03-0.467D-01 0.860D-01 0.319D+00 0.640D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=2.72D-07 DE=-1.05D-11 OVMax= 3.28D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803182952436 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.11D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803182952436 IErMin= 7 ErrMin= 8.11D-09 ErrMax= 8.11D-09 EMaxC= 1.00D-01 BMatC= 1.78D-14 BMatP= 2.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-03-0.690D-04-0.660D-02 0.849D-02 0.390D-01 0.119D+00 Coeff-Com: 0.840D+00 Coeff: 0.479D-03-0.690D-04-0.660D-02 0.849D-02 0.390D-01 0.119D+00 Coeff: 0.840D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.42D-09 MaxDP=2.33D-08 DE=-7.39D-13 OVMax= 3.66D-08 SCF Done: E(UB+HF-LYP) = -117.803182952 A.U. after 10 cycles Convg = 0.1422D-08 -V/T = 2.0085 S**2 = 0.9849 KE= 1.168078583747D+02 PE=-4.102595068852D+02 EE= 1.065842472313D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9849, after 0.0524 Leave Link 502 at Mon Mar 23 09:39:07 2009, MaxMem= 157286400 cpu: 16.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:39:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:39:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:39:16 2009, MaxMem= 157286400 cpu: 4.9 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30956834D-01 5.94228339D-04-8.04628509D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011161 0.000052730 0.000013029 2 6 -0.000221740 0.000032399 -0.000084895 3 6 -0.000581889 0.000013905 -0.000435378 4 1 0.000004988 -0.000003449 0.000003054 5 1 0.000016419 -0.000031428 0.000011182 6 1 0.000035405 0.000092747 0.000077426 7 1 0.000165337 -0.000072557 -0.000017967 8 1 0.000052163 0.000063141 0.000152328 9 1 0.000518156 -0.000147488 0.000281220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581889 RMS 0.000196099 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000011( 1) 0.000053( 10) 0.000013( 19) 2 C -0.000222( 2) 0.000032( 11) -0.000085( 20) 3 C -0.000582( 3) 0.000014( 12) -0.000435( 21) 4 H 0.000005( 4) -0.000003( 13) 0.000003( 22) 5 H 0.000016( 5) -0.000031( 14) 0.000011( 23) 6 H 0.000035( 6) 0.000093( 15) 0.000077( 24) 7 H 0.000165( 7) -0.000073( 16) -0.000018( 25) 8 H 0.000052( 8) 0.000063( 17) 0.000152( 26) 9 H 0.000518( 9) -0.000147( 18) 0.000281( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000581889 RMS 0.000196099 Leave Link 716 at Mon Mar 23 09:39:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 4 Step number 3 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48048 Y1 0.00000 0.41765 Z1 -0.00773 0.00015 0.48848 X2 -0.07583 -0.01083 -0.00107 0.52794 Y2 -0.00115 -0.03638 0.00016 0.02477 0.04448 Z2 0.00780 -0.00017 -0.23905 0.00725 0.00509 X3 -0.20187 0.00361 0.06999 0.00864 0.00520 Y3 0.00142 -0.03489 -0.00011 0.00816 -0.00014 Z3 0.06385 -0.00994 -0.11410 -0.03849 0.01116 X4 -0.09968 -0.10254 -0.03704 -0.00097 -0.00060 Y4 -0.09762 -0.17584 -0.05990 0.00264 0.00254 Z4 -0.03704 -0.06262 -0.06191 -0.01736 -0.01886 X5 -0.09995 0.10303 -0.03657 0.00092 0.00128 Y5 0.09789 -0.17581 0.05937 0.00015 0.00205 Z5 -0.03720 0.06287 -0.06167 -0.01670 0.01931 X6 0.00306 0.00342 0.00346 -0.21935 -0.02054 Y6 0.00081 0.00612 0.00027 -0.01556 -0.00769 Z6 -0.02197 0.00297 -0.00711 -0.10151 -0.01012 X7 0.00202 0.00658 -0.00449 -0.22675 -0.00370 Y7 0.00019 -0.00298 -0.00038 -0.00359 -0.00704 Z7 0.02681 -0.00247 -0.00591 0.09551 0.00432 X8 0.00345 0.00119 0.02751 -0.00703 0.00112 Y8 0.00043 -0.00249 -0.00029 -0.00185 0.00085 Z8 -0.00770 0.01415 -0.00518 0.07836 -0.00664 X9 -0.01167 -0.00447 -0.01406 -0.00757 -0.00638 Y9 -0.00198 0.00461 0.00073 -0.00388 0.00134 Z9 0.01318 -0.00493 0.00645 -0.00598 -0.00441 Z2 X3 Y3 Z3 X4 Z2 0.55487 X3 0.00514 0.58440 Y3 0.00658 -0.03751 0.04465 Z3 -0.01803 0.06592 -0.01460 0.58286 X4 -0.00340 -0.02233 -0.01672 -0.00656 0.11658 Y4 -0.00170 -0.00112 0.00276 0.00333 0.10778 Z4 -0.01813 0.00819 0.00802 0.00430 0.04204 X5 -0.00525 -0.02317 0.01625 -0.00596 0.00722 Y5 0.00362 0.00011 0.00264 0.00026 0.01176 Z5 -0.01918 0.00800 -0.00826 0.00410 0.00280 X6 -0.12642 -0.00235 -0.00961 0.04171 0.00044 Y6 -0.01192 -0.00400 -0.00182 0.00260 -0.00013 Z6 -0.13314 -0.00746 -0.00573 0.02096 -0.00041 X7 0.11876 -0.00812 0.00166 0.02910 0.00101 Y7 0.00643 -0.00253 0.00273 -0.00963 0.00044 Z7 -0.12604 0.00016 -0.00083 -0.02621 -0.00050 X8 -0.00455 -0.05610 -0.00116 0.00583 0.00089 Y8 -0.00229 0.00090 -0.00765 0.00507 0.00065 Z8 -0.00974 -0.01125 -0.01048 -0.30588 0.00174 X9 0.00068 -0.27910 0.03751 -0.15539 -0.00316 Y9 -0.00565 0.03532 -0.00828 0.01175 -0.00063 Z9 0.00844 -0.13868 0.02542 -0.14800 0.00135 Y4 Z4 X5 Y5 Z5 Y4 0.19880 Z4 0.06603 0.07377 X5 -0.01180 0.00281 0.11690 Y5 -0.02680 0.00714 -0.10822 0.19908 Z5 -0.00723 0.00434 0.04223 -0.06623 0.07388 X6 0.00046 0.00037 -0.00083 -0.00070 -0.00028 Y6 -0.00136 -0.00056 -0.00052 -0.00124 0.00016 Z6 0.00008 -0.00328 -0.00033 -0.00147 -0.00309 X7 -0.00073 0.00069 0.00039 -0.00147 0.00066 Y7 0.00074 0.00071 -0.00056 0.00112 -0.00082 Z7 -0.00031 0.00073 0.00081 0.00009 0.00137 X8 -0.00060 -0.00035 0.00141 -0.00046 0.00009 Y8 0.00074 0.00001 -0.00089 0.00078 -0.00019 Z8 -0.00116 0.00084 0.00086 -0.00428 0.00141 X9 0.00099 0.00064 -0.00288 0.00094 0.00040 Y9 -0.00159 0.00012 0.00143 -0.00182 0.00040 Z9 0.00085 -0.00066 0.00139 0.00151 -0.00117 X6 Y6 Z6 X7 Y7 X6 0.25100 Y6 0.02166 0.00352 Z6 0.12312 0.01081 0.12645 X7 -0.03516 -0.00606 0.00255 0.25850 Y7 -0.00346 0.00184 -0.00205 0.00684 0.00433 Z7 -0.00323 0.00090 0.01700 -0.11899 -0.00373 X8 -0.00080 -0.00108 0.00233 0.00250 -0.00023 Y8 0.00537 0.00055 0.00188 -0.00358 0.00061 Z8 -0.04234 -0.00661 -0.01811 -0.03076 0.00802 X9 0.00399 0.00487 0.00368 0.00561 0.00290 Y9 0.00339 0.00007 0.00365 0.00046 -0.00136 Z9 0.00361 0.00434 0.00032 0.00249 0.00146 Z7 X8 Y8 Z8 X9 Z7 0.12047 X8 0.00344 0.05183 Y8 0.00061 -0.00076 0.00484 Z8 0.02337 -0.00998 -0.00546 0.31275 X9 -0.00400 0.00384 -0.00027 0.02107 0.29095 Y9 0.00143 0.00198 0.00176 0.01246 -0.03609 Z9 -0.00478 -0.02433 0.00066 0.00054 0.14697 Y9 Z9 Y9 0.00526 Z9 -0.02489 0.13886 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 136.57861 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00865 0.00000 -0.00002 -0.00003 -0.00006 0.00859 Y1 0.00045 0.00003 0.00005 0.00013 0.00017 0.00062 Z1 0.00393 0.00002 0.00000 -0.00002 -0.00001 0.00391 X2 0.00659 -0.00004 0.00005 -0.00012 -0.00007 0.00652 Y2 0.00217 0.00000 -0.00016 0.00055 0.00039 0.00256 Z2 2.81924 -0.00007 -0.00004 -0.00010 -0.00014 2.81910 X3 2.51861 -0.00012 -0.00006 -0.00012 -0.00018 2.51843 Y3 -0.00031 0.00000 0.00024 -0.00054 -0.00031 -0.00061 Z3 -1.27106 -0.00009 0.00001 -0.00007 -0.00006 -1.27112 X4 -1.12463 0.00001 0.00014 0.00006 0.00020 -1.12443 Y4 -1.63970 -0.00001 -0.00007 -0.00012 -0.00018 -1.63988 Z4 -0.68460 0.00001 -0.00003 0.00038 0.00034 -0.68425 X5 -1.11794 0.00002 -0.00013 -0.00017 -0.00030 -1.11824 Y5 1.64107 -0.00005 -0.00002 -0.00022 -0.00024 1.64084 Z5 -0.69506 0.00003 0.00011 -0.00040 -0.00029 -0.69535 X6 1.75355 -0.00001 -0.00031 0.00042 0.00011 1.75367 Y6 0.21857 -0.00014 0.00007 -0.00165 -0.00159 0.21698 Z6 3.89819 0.00011 0.00021 0.00018 0.00038 3.89858 X7 -1.77524 0.00012 0.00005 0.00095 0.00100 -1.77424 Y7 -0.13713 0.00006 0.00146 -0.00285 -0.00139 -0.13852 Z7 3.85130 0.00007 0.00022 0.00044 0.00066 3.85195 X8 2.63306 0.00009 0.00032 0.00082 0.00115 2.63421 Y8 0.13866 -0.00010 -0.00138 0.00075 -0.00063 0.13802 Z8 -3.32705 0.00013 -0.00002 0.00040 0.00038 -3.32667 X9 4.27022 0.00031 0.00032 0.00119 0.00151 4.27174 Y9 -0.21121 0.00010 -0.00154 0.00247 0.00093 -0.21027 Z9 -0.20135 0.00013 -0.00012 0.00123 0.00111 -0.20024 Item Value Threshold Pt 4 Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.001589 0.001800 YES RMS Displacement 0.000696 0.001200 YES Predicted change in energy=-8.792589D-07 Optimization completed. -- Optimized point # 4 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0045 -DE/DX = 0.0 ! ! Y1 0.0003 -DE/DX = 0.0001 ! ! Z1 0.0021 -DE/DX = 0.0 ! ! X2 0.0035 -DE/DX = -0.0002 ! ! Y2 0.0014 -DE/DX = 0.0 ! ! Z2 1.4918 -DE/DX = -0.0001 ! ! X3 1.3327 -DE/DX = -0.0006 ! ! Y3 -0.0003 -DE/DX = 0.0 ! ! Z3 -0.6726 -DE/DX = -0.0004 ! ! X4 -0.595 -DE/DX = 0.0 ! ! Y4 -0.8678 -DE/DX = 0.0 ! ! Z4 -0.3621 -DE/DX = 0.0 ! ! X5 -0.5917 -DE/DX = 0.0 ! ! Y5 0.8683 -DE/DX = 0.0 ! ! Z5 -0.368 -DE/DX = 0.0 ! ! X6 0.928 -DE/DX = 0.0 ! ! Y6 0.1148 -DE/DX = 0.0001 ! ! Z6 2.063 -DE/DX = 0.0001 ! ! X7 -0.9389 -DE/DX = 0.0002 ! ! Y7 -0.0733 -DE/DX = -0.0001 ! ! Z7 2.0384 -DE/DX = 0.0 ! ! X8 1.394 -DE/DX = 0.0001 ! ! Y8 0.073 -DE/DX = 0.0001 ! ! Z8 -1.7604 -DE/DX = 0.0002 ! ! X9 2.2605 -DE/DX = 0.0005 ! ! Y9 -0.1113 -DE/DX = -0.0001 ! ! Z9 -0.106 -DE/DX = 0.0003 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.05699 NET REACTION COORDINATE UP TO THIS POINT = 0.37177 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:39:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004586 0.000752 0.002145 2 2 C 0 0.002022 0.001766 1.491193 3 3 C 0 1.328955 -0.000399 -0.675408 4 4 H 0 -0.594540 -0.868139 -0.361682 5 5 H 0 -0.590677 0.865820 -0.367283 6 6 H 0 0.930701 0.120899 2.069020 7 7 H 0 -0.926021 -0.079453 2.037372 8 8 H 0 1.398464 0.077416 -1.748826 9 9 H 0 2.299975 -0.121787 -0.084386 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004586 0.000752 0.002145 2 6 0 0.002022 0.001766 1.491193 3 6 0 1.328955 -0.000399 -0.675408 4 1 0 -0.594540 -0.868139 -0.361682 5 1 0 -0.590677 0.865820 -0.367283 6 1 0 0.930701 0.120899 2.069020 7 1 0 -0.926021 -0.079453 2.037372 8 1 0 1.398464 0.077416 -1.748826 9 1 0 2.299975 -0.121787 -0.084386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489051 0.000000 3 C 1.487626 2.540653 0.000000 4 H 1.116375 2.132080 2.133361 0.000000 5 H 1.113175 2.133499 2.128442 1.733972 0.000000 6 H 2.268060 1.100237 2.775825 3.035271 2.967334 7 H 2.239334 1.079894 3.528504 2.547031 2.605449 8 H 2.239346 3.528952 1.078478 2.605822 2.546944 9 H 2.300285 2.788961 1.143207 3.002024 3.067779 6 7 8 9 6 H 0.000000 7 H 1.867768 0.000000 8 H 3.846641 4.445575 0.000000 9 H 2.563389 3.861437 1.903357 0.000000 Interatomic angles: C2-C1-C3=117.1932 C2-C1-H4=108.9962 C3-C1-H4=109.1923 C2-H4-C3= 73.1161 C2-C1-H5=109.2941 C3-C1-H5=108.9963 C2-H5-C3= 73.1858 H4-C1-H5=102.105 C2-H4-H5= 66.0575 C3-H5-H4= 66.1406 C1-C2-H6=121.5877 C3-C1-H6= 92.9567 C3-C2-H6= 90.4075 H4-C1-H6=123.8734 H4-C2-H6=137.4562 H4-C3-H6= 75.1092 H5-C1-H6=118.6603 H5-C2-H6=130.4 H5-C3-H6= 73.1236 H4-H5-H6= 75.3716 C1-C2-H7=120.4775 C3-C1-H7=141.6177 C3-C2-H7=151.6524 H4-C1-H7= 92.596 H4-C2-H7= 99.6945 C3-H4-H7= 97.4642 H5-C1-H7= 96.1556 H5-C2-H7=103.432 C3-H5-H7= 95.8565 H5-H4-H7= 72.1628 C1-H7-H6= 66.3244 H6-C2-H7=117.8982 C3-H6-H7= 96.9604 H4-H7-H6= 85.4 H5-H7-H6= 81.302 C2-C1-H8=141.5323 C1-C3-H8=120.7068 C2-C3-H8=151.93 H4-C1-H8= 96.0774 C2-H4-H8= 95.7716 H4-C3-H8=103.5225 H5-C1-H8= 92.6798 C2-H5-H8= 97.4799 H5-C3-H8= 99.9536 H4-H5-H8= 72.1784 H6-C1-H8=117.1664 H6-C3-H8=171.9496 H6-H5-H8= 88.122 H7-C1-H8=166.0587 H7-H4-H8=119.247 H7-H5-H8=119.2645 C2-C1-H9= 92.2564 C1-C3-H9=121.3849 C2-C3-H9= 90.1624 H4-C1-H9=118.8036 H4-C2-H9= 73.8301 H4-C3-H9=130.2865 H5-C1-H9=124.2302 H5-C2-H9= 75.8021 H5-C3-H9=137.2587 H5-H4-H9= 75.495 H6-C1-H9= 68.2623 C2-H6-H9= 89.9677 C3-H9-H6= 88.3117 H4-H9-H6= 65.5498 H5-H6-H9= 66.9156 H7-C1-H9=116.5494 H7-C2-H9=172.088 H7-H4-H9= 87.7934 H7-H6-H9=120.4387 C1-H8-H9= 66.8881 C2-H9-H8= 95.689 H8-C3-H9=117.8708 H4-H8-H9= 81.8811 H5-H8-H9= 85.8691 H6-H9-H8=118.1449 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.0473491 9.4438938 7.9359339 Leave Link 202 at Mon Mar 23 09:39:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 68.9863015147 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:39:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:39:23 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:39:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9848 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.830076847293 Leave Link 401 at Mon Mar 23 09:39:26 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.800985225859 DIIS: error= 1.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.800985225859 IErMin= 1 ErrMin= 1.55D-03 ErrMax= 1.55D-03 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 GapD= 0.154 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.11D-04 MaxDP=1.03D-02 OVMax= 9.11D-03 Cycle 2 Pass 0 IDiag 1: E= -117.801395064987 Delta-E= -0.000409839128 Rises=F Damp=F DIIS: error= 3.61D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.801395064987 IErMin= 2 ErrMin= 3.61D-04 ErrMax= 3.61D-04 EMaxC= 1.00D-01 BMatC= 7.54D-05 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: 0.130D+00 0.870D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.130D+00 0.870D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=8.81D-05 MaxDP=2.13D-03 DE=-4.10D-04 OVMax= 2.12D-03 Cycle 3 Pass 0 IDiag 1: E= -117.801410086964 Delta-E= -0.000015021978 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.801410086964 IErMin= 3 ErrMin= 2.40D-04 ErrMax= 2.40D-04 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 7.54D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: 0.125D-01 0.370D+00 0.617D+00 Coeff-En: 0.000D+00 0.157D+00 0.843D+00 Coeff: 0.124D-01 0.370D+00 0.618D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.94D-05 MaxDP=1.00D-03 DE=-1.50D-05 OVMax= 8.87D-04 Cycle 4 Pass 0 IDiag 1: E= -117.801417371028 Delta-E= -0.000007284064 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.801417371028 IErMin= 4 ErrMin= 5.37D-05 ErrMax= 5.37D-05 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 2.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-02 0.663D-01 0.243D+00 0.698D+00 Coeff: -0.706D-02 0.663D-01 0.243D+00 0.698D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.23D-06 MaxDP=2.49D-04 DE=-7.28D-06 OVMax= 2.45D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.801440456923 Delta-E= -0.000023085895 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.801440456923 IErMin= 1 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 5.79D-08 BMatP= 5.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.23D-06 MaxDP=2.49D-04 DE=-2.31D-05 OVMax= 7.61D-05 Cycle 6 Pass 1 IDiag 1: E= -117.801440470243 Delta-E= -0.000000013320 Rises=F Damp=F DIIS: error= 8.22D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.801440470243 IErMin= 2 ErrMin= 8.22D-06 ErrMax= 8.22D-06 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 5.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D+00 0.586D+00 Coeff: 0.414D+00 0.586D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=2.25D-05 DE=-1.33D-08 OVMax= 2.89D-05 Cycle 7 Pass 1 IDiag 1: E= -117.801440478813 Delta-E= -0.000000008569 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.801440478813 IErMin= 3 ErrMin= 2.27D-06 ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 3.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-01 0.194D+00 0.779D+00 Coeff: 0.270D-01 0.194D+00 0.779D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=8.16D-06 DE=-8.57D-09 OVMax= 1.04D-05 Cycle 8 Pass 1 IDiag 1: E= -117.801440479545 Delta-E= -0.000000000732 Rises=F Damp=F DIIS: error= 8.38D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.801440479545 IErMin= 4 ErrMin= 8.38D-07 ErrMax= 8.38D-07 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-01-0.134D-01 0.255D+00 0.804D+00 Coeff: -0.452D-01-0.134D-01 0.255D+00 0.804D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=2.50D-06 DE=-7.32D-10 OVMax= 4.68D-06 Cycle 9 Pass 1 IDiag 1: E= -117.801440479655 Delta-E= -0.000000000110 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.801440479655 IErMin= 5 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 7.78D-12 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.132D-01-0.760D-01-0.465D-01 0.114D+01 Coeff: 0.291D-03-0.132D-01-0.760D-01-0.465D-01 0.114D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.70D-08 MaxDP=1.02D-06 DE=-1.10D-10 OVMax= 1.61D-06 Cycle 10 Pass 1 IDiag 1: E= -117.801440479661 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 7.94D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.801440479661 IErMin= 6 ErrMin= 7.94D-08 ErrMax= 7.94D-08 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 7.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.552D-02-0.491D-01-0.645D-01 0.524D+00 0.593D+00 Coeff: 0.259D-02-0.552D-02-0.491D-01-0.645D-01 0.524D+00 0.593D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=2.47D-07 DE=-5.60D-12 OVMax= 2.56D-07 Cycle 11 Pass 1 IDiag 1: E= -117.801440479661 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.70D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.801440479661 IErMin= 7 ErrMin= 1.70D-08 ErrMax= 1.70D-08 EMaxC= 1.00D-01 BMatC= 1.02D-13 BMatP= 2.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.777D-03-0.424D-03-0.760D-02-0.155D-01 0.530D-01 0.174D+00 Coeff-Com: 0.795D+00 Coeff: 0.777D-03-0.424D-03-0.760D-02-0.155D-01 0.530D-01 0.174D+00 Coeff: 0.795D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.89D-09 MaxDP=4.61D-08 DE=-6.82D-13 OVMax= 7.43D-08 SCF Done: E(UB+HF-LYP) = -117.801440480 A.U. after 11 cycles Convg = 0.2894D-08 -V/T = 2.0088 S**2 = 0.9840 KE= 1.167771911224D+02 PE=-4.100779540407D+02 EE= 1.065130209239D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9840, after 0.0533 Leave Link 502 at Mon Mar 23 09:39:45 2009, MaxMem= 157286400 cpu: 17.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:39:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:39:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:39:54 2009, MaxMem= 157286400 cpu: 4.9 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.43224516D-01 1.04960203D-03-8.52393092D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081345 -0.001497126 0.000802788 2 6 0.011580648 0.001195571 -0.000381411 3 6 0.025629310 -0.003682236 0.024120144 4 1 -0.000018050 -0.000037758 0.000085553 5 1 -0.000902924 0.001423796 -0.000594307 6 1 -0.003773182 -0.000417970 -0.003223693 7 1 -0.007722097 -0.000732546 0.003655757 8 1 0.000380920 0.000761559 -0.009483897 9 1 -0.025255969 0.002986709 -0.014980936 ------------------------------------------------------------------- Cartesian Forces: Max 0.025629310 RMS 0.009533961 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000081( 1) -0.001497( 10) 0.000803( 19) 2 C 0.011581( 2) 0.001196( 11) -0.000381( 20) 3 C 0.025629( 3) -0.003682( 12) 0.024120( 21) 4 H -0.000018( 4) -0.000038( 13) 0.000086( 22) 5 H -0.000903( 5) 0.001424( 14) -0.000594( 23) 6 H -0.003773( 6) -0.000418( 15) -0.003224( 24) 7 H -0.007722( 7) -0.000733( 16) 0.003656( 25) 8 H 0.000381( 8) 0.000762( 17) -0.009484( 26) 9 H -0.025256( 9) 0.002987( 18) -0.014981( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.025629310 RMS 0.009533961 Leave Link 716 at Mon Mar 23 09:39:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 5 Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48048 Y1 0.00000 0.41765 Z1 -0.00773 0.00015 0.48848 X2 -0.07583 -0.01083 -0.00107 0.52794 Y2 -0.00115 -0.03638 0.00016 0.02477 0.04448 Z2 0.00780 -0.00017 -0.23905 0.00725 0.00509 X3 -0.20187 0.00361 0.06999 0.00864 0.00520 Y3 0.00142 -0.03489 -0.00011 0.00816 -0.00014 Z3 0.06385 -0.00994 -0.11410 -0.03849 0.01116 X4 -0.09968 -0.10254 -0.03704 -0.00097 -0.00060 Y4 -0.09762 -0.17584 -0.05990 0.00264 0.00254 Z4 -0.03704 -0.06262 -0.06191 -0.01736 -0.01886 X5 -0.09995 0.10303 -0.03657 0.00092 0.00128 Y5 0.09789 -0.17581 0.05937 0.00015 0.00205 Z5 -0.03720 0.06287 -0.06167 -0.01670 0.01931 X6 0.00306 0.00342 0.00346 -0.21935 -0.02054 Y6 0.00081 0.00612 0.00027 -0.01556 -0.00769 Z6 -0.02197 0.00297 -0.00711 -0.10151 -0.01012 X7 0.00202 0.00658 -0.00449 -0.22675 -0.00370 Y7 0.00019 -0.00298 -0.00038 -0.00359 -0.00704 Z7 0.02681 -0.00247 -0.00591 0.09551 0.00432 X8 0.00345 0.00119 0.02751 -0.00703 0.00112 Y8 0.00043 -0.00249 -0.00029 -0.00185 0.00085 Z8 -0.00770 0.01415 -0.00518 0.07836 -0.00664 X9 -0.01167 -0.00447 -0.01406 -0.00757 -0.00638 Y9 -0.00198 0.00461 0.00073 -0.00388 0.00134 Z9 0.01318 -0.00493 0.00645 -0.00598 -0.00441 Z2 X3 Y3 Z3 X4 Z2 0.55487 X3 0.00514 0.58440 Y3 0.00658 -0.03751 0.04465 Z3 -0.01803 0.06592 -0.01460 0.58286 X4 -0.00340 -0.02233 -0.01672 -0.00656 0.11658 Y4 -0.00170 -0.00112 0.00276 0.00333 0.10778 Z4 -0.01813 0.00819 0.00802 0.00430 0.04204 X5 -0.00525 -0.02317 0.01625 -0.00596 0.00722 Y5 0.00362 0.00011 0.00264 0.00026 0.01176 Z5 -0.01918 0.00800 -0.00826 0.00410 0.00280 X6 -0.12642 -0.00235 -0.00961 0.04171 0.00044 Y6 -0.01192 -0.00400 -0.00182 0.00260 -0.00013 Z6 -0.13314 -0.00746 -0.00573 0.02096 -0.00041 X7 0.11876 -0.00812 0.00166 0.02910 0.00101 Y7 0.00643 -0.00253 0.00273 -0.00963 0.00044 Z7 -0.12604 0.00016 -0.00083 -0.02621 -0.00050 X8 -0.00455 -0.05610 -0.00116 0.00583 0.00089 Y8 -0.00229 0.00090 -0.00765 0.00507 0.00065 Z8 -0.00974 -0.01125 -0.01048 -0.30588 0.00174 X9 0.00068 -0.27910 0.03751 -0.15539 -0.00316 Y9 -0.00565 0.03532 -0.00828 0.01175 -0.00063 Z9 0.00844 -0.13868 0.02542 -0.14800 0.00135 Y4 Z4 X5 Y5 Z5 Y4 0.19880 Z4 0.06603 0.07377 X5 -0.01180 0.00281 0.11690 Y5 -0.02680 0.00714 -0.10822 0.19908 Z5 -0.00723 0.00434 0.04223 -0.06623 0.07388 X6 0.00046 0.00037 -0.00083 -0.00070 -0.00028 Y6 -0.00136 -0.00056 -0.00052 -0.00124 0.00016 Z6 0.00008 -0.00328 -0.00033 -0.00147 -0.00309 X7 -0.00073 0.00069 0.00039 -0.00147 0.00066 Y7 0.00074 0.00071 -0.00056 0.00112 -0.00082 Z7 -0.00031 0.00073 0.00081 0.00009 0.00137 X8 -0.00060 -0.00035 0.00141 -0.00046 0.00009 Y8 0.00074 0.00001 -0.00089 0.00078 -0.00019 Z8 -0.00116 0.00084 0.00086 -0.00428 0.00141 X9 0.00099 0.00064 -0.00288 0.00094 0.00040 Y9 -0.00159 0.00012 0.00143 -0.00182 0.00040 Z9 0.00085 -0.00066 0.00139 0.00151 -0.00117 X6 Y6 Z6 X7 Y7 X6 0.25100 Y6 0.02166 0.00352 Z6 0.12312 0.01081 0.12645 X7 -0.03516 -0.00606 0.00255 0.25850 Y7 -0.00346 0.00184 -0.00205 0.00684 0.00433 Z7 -0.00323 0.00090 0.01700 -0.11899 -0.00373 X8 -0.00080 -0.00108 0.00233 0.00250 -0.00023 Y8 0.00537 0.00055 0.00188 -0.00358 0.00061 Z8 -0.04234 -0.00661 -0.01811 -0.03076 0.00802 X9 0.00399 0.00487 0.00368 0.00561 0.00290 Y9 0.00339 0.00007 0.00365 0.00046 -0.00136 Z9 0.00361 0.00434 0.00032 0.00249 0.00146 Z7 X8 Y8 Z8 X9 Z7 0.12047 X8 0.00344 0.05183 Y8 0.00061 -0.00076 0.00484 Z8 0.02337 -0.00998 -0.00546 0.31275 X9 -0.00400 0.00384 -0.00027 0.02107 0.29095 Y9 0.00143 0.00198 0.00176 0.01246 -0.03609 Z9 -0.00478 -0.02433 0.00066 0.00054 0.14697 Y9 Z9 Y9 0.00526 Z9 -0.02489 0.13886 ANGLE THETA= 21.18105 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 38 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00867 0.00017 0.00000 -0.00069 -0.00069 0.00798 Y1 0.00142 0.00028 0.00000 -0.00039 -0.00039 0.00103 Z1 0.00405 0.00041 0.00000 -0.00022 -0.00022 0.00383 X2 0.00382 0.00036 0.00000 0.00396 0.00396 0.00778 Y2 0.00334 0.00078 0.00000 -0.00102 -0.00102 0.00232 Z2 2.81795 -0.00125 0.00000 0.00058 0.00058 2.81852 X3 2.51136 -0.00043 0.00000 0.00525 0.00525 2.51661 Y3 -0.00075 -0.00088 0.00000 -0.00300 -0.00300 -0.00375 Z3 -1.27634 0.00111 0.00000 0.00525 0.00525 -1.27109 X4 -1.12352 0.00021 0.00000 -0.00162 -0.00162 -1.12514 Y4 -1.64054 -0.00020 0.00000 0.00049 0.00049 -1.64005 Z4 -0.68348 0.00023 0.00000 0.00070 0.00070 -0.68278 X5 -1.11622 -0.00014 0.00000 -0.00139 -0.00139 -1.11760 Y5 1.63616 -0.00004 0.00000 0.00531 0.00531 1.64147 Z5 -0.69406 -0.00007 0.00000 -0.00233 -0.00233 -0.69639 X6 1.75877 -0.00212 0.00000 -0.01353 -0.01353 1.74524 Y6 0.22847 0.00389 0.00000 0.00070 0.00070 0.22916 Z6 3.90988 0.00038 0.00000 -0.01206 -0.01206 3.89782 X7 -1.74993 -0.00002 0.00000 -0.02684 -0.02684 -1.77676 Y7 -0.15014 -0.00410 0.00000 -0.00027 -0.00027 -0.15041 Z7 3.85008 0.00281 0.00000 0.00532 0.00532 3.85540 X8 2.64271 0.00280 0.00000 -0.00217 -0.00217 2.64054 Y8 0.14629 0.00369 0.00000 0.02117 0.02117 0.16746 Z8 -3.30480 -0.00238 0.00000 -0.02756 -0.02756 -3.33236 X9 4.34632 -0.00111 0.00000 -0.05588 -0.05588 4.29045 Y9 -0.23014 -0.00387 0.00000 0.02507 0.02507 -0.20508 Z9 -0.15947 -0.00187 0.00000 -0.03082 -0.03082 -0.19028 Item Value Threshold Pt 5 Converged? Maximum Force 0.004098 0.000450 NO RMS Force 0.001887 0.000300 NO Maximum Displacement 0.055877 0.001800 NO RMS Displacement 0.016229 0.001200 NO Predicted change in energy=-1.401872D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:40:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004221 0.000543 0.002027 2 2 C 0 0.004115 0.001228 1.491498 3 3 C 0 1.331735 -0.001984 -0.672629 4 4 H 0 -0.595398 -0.867878 -0.361310 5 5 H 0 -0.591410 0.868630 -0.368515 6 6 H 0 0.923542 0.121269 2.062638 7 7 H 0 -0.940222 -0.079594 2.040189 8 8 H 0 1.397314 0.088617 -1.763411 9 9 H 0 2.270406 -0.108522 -0.100693 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004221 0.000543 0.002027 2 6 0 0.004115 0.001228 1.491498 3 6 0 1.331735 -0.001984 -0.672629 4 1 0 -0.595398 -0.867878 -0.361310 5 1 0 -0.591410 0.868630 -0.368515 6 1 0 0.923542 0.121269 2.062638 7 1 0 -0.940222 -0.079594 2.040189 8 1 0 1.397314 0.088617 -1.763411 9 1 0 2.270406 -0.108522 -0.100693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489471 0.000000 3 C 1.489114 2.538904 0.000000 4 H 1.116114 2.132524 2.135540 0.000000 5 H 1.116089 2.136980 2.132825 1.736527 0.000000 6 H 2.259611 1.089017 2.768303 3.026734 2.960428 7 H 2.247776 1.095156 3.539378 2.550978 2.612021 8 H 2.250608 3.541620 1.096500 2.617570 2.551309 9 H 2.271132 2.771857 1.104339 2.976134 3.035876 6 7 8 9 6 H 0.000000 7 H 1.874691 0.000000 8 H 3.855409 4.467632 0.000000 9 H 2.558681 3.859060 1.888328 0.000000 Interatomic angles: C2-C1-C3=116.9443 C2-C1-H4=109.0176 C3-C1-H4=109.2765 C2-H4-C3= 73.0054 C2-C1-H5=109.3662 C3-C1-H5=109.0665 C2-H5-C3= 72.9708 H4-C1-H5=102.1453 C2-H4-H5= 66.1349 C3-H5-H4= 66.0756 C1-C2-H6=121.6309 C3-C1-H6= 92.8977 C3-C2-H6= 90.3265 H4-C1-H6=123.8496 H4-C2-H6=137.5559 H4-C3-H6= 74.9863 H5-C1-H6=118.5766 H5-C2-H6=130.3172 H5-C3-H6= 73.0213 H4-H5-H6= 75.2454 C1-C2-H7=120.0691 C3-C1-H7=141.7503 C3-C2-H7=151.3858 H4-C1-H7= 92.3905 H4-C2-H7= 99.37 C3-H4-H7= 97.6965 H5-C1-H7= 96.0004 H5-C2-H7=103.0463 C3-H5-H7= 95.9532 H5-H4-H7= 72.2543 C1-H7-H6= 65.7524 H6-C2-H7=118.2539 C3-H6-H7= 97.469 H4-H7-H6= 84.8362 H5-H7-H6= 80.7574 C2-C1-H8=141.6701 C1-C3-H8=120.2566 C2-C3-H8=151.5352 H4-C1-H8= 96.1787 C2-H4-H8= 95.8802 H4-C3-H8=103.444 H5-C1-H8= 92.262 C2-H5-H8= 97.7329 H5-C3-H8= 99.3255 H4-H5-H8= 72.4422 H6-C1-H8=117.4787 H6-C3-H8=171.1345 H6-H5-H8= 88.448 H7-C1-H8=166.5933 H7-H4-H8=119.6203 H7-H5-H8=119.8207 C2-C1-H9= 92.5976 C1-C3-H9=121.5517 C2-C3-H9= 90.1798 H4-C1-H9=118.9456 H4-C2-H9= 73.42 H4-C3-H9=130.7242 H5-C1-H9=123.7004 H5-C2-H9= 75.1644 H5-C3-H9=137.0506 H5-H4-H9= 75.1083 H6-C1-H9= 68.7676 C2-H6-H9= 89.4899 C3-H9-H6= 88.9566 H4-H9-H6= 65.8 H5-H6-H9= 66.2789 H7-C1-H9=117.2937 H7-C2-H9=171.8415 H7-H4-H9= 88.2167 H7-H6-H9=120.2368 C1-H8-H9= 65.8833 C2-H9-H8= 97.1011 H8-C3-H9=118.1859 H4-H8-H9= 80.9201 H5-H8-H9= 84.8888 H6-H9-H8=119.4532 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.2235785 9.4370313 7.9395529 Leave Link 202 at Mon Mar 23 09:40:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0161991842 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:40:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:40:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:40:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9841 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.831787756546 Leave Link 401 at Mon Mar 23 09:40:08 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.802721775077 DIIS: error= 1.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802721775077 IErMin= 1 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 8.11D-04 BMatP= 8.11D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 GapD= 0.156 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.54D-04 MaxDP=7.63D-03 OVMax= 6.57D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803027685879 Delta-E= -0.000305910802 Rises=F Damp=F DIIS: error= 3.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803027685879 IErMin= 2 ErrMin= 3.42D-04 ErrMax= 3.42D-04 EMaxC= 1.00D-01 BMatC= 5.25D-05 BMatP= 8.11D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 Coeff-Com: 0.130D+00 0.870D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.130D+00 0.870D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.88D-05 MaxDP=1.40D-03 DE=-3.06D-04 OVMax= 1.74D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803039308806 Delta-E= -0.000011622927 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803039308806 IErMin= 3 ErrMin= 2.02D-04 ErrMax= 2.02D-04 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 5.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: 0.900D-02 0.331D+00 0.660D+00 Coeff-En: 0.000D+00 0.394D-01 0.961D+00 Coeff: 0.899D-02 0.330D+00 0.661D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=7.47D-04 DE=-1.16D-05 OVMax= 7.09D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803043119793 Delta-E= -0.000003810986 Rises=F Damp=F DIIS: error= 5.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803043119793 IErMin= 4 ErrMin= 5.06D-05 ErrMax= 5.06D-05 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 1.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-02 0.588D-01 0.278D+00 0.671D+00 Coeff: -0.760D-02 0.588D-01 0.278D+00 0.671D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.69D-06 MaxDP=2.43D-04 DE=-3.81D-06 OVMax= 2.41D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803069363478 Delta-E= -0.000026243686 Rises=F Damp=F DIIS: error= 8.73D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803069363478 IErMin= 1 ErrMin= 8.73D-06 ErrMax= 8.73D-06 EMaxC= 1.00D-01 BMatC= 5.80D-08 BMatP= 5.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.69D-06 MaxDP=2.43D-04 DE=-2.62D-05 OVMax= 9.31D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803069378671 Delta-E= -0.000000015192 Rises=F Damp=F DIIS: error= 7.09D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803069378671 IErMin= 2 ErrMin= 7.09D-06 ErrMax= 7.09D-06 EMaxC= 1.00D-01 BMatC= 3.04D-08 BMatP= 5.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D+00 0.596D+00 Coeff: 0.404D+00 0.596D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=2.72D-05 DE=-1.52D-08 OVMax= 3.31D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803069386719 Delta-E= -0.000000008049 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803069386719 IErMin= 3 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 3.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.819D-02 0.195D+00 0.796D+00 Coeff: 0.819D-02 0.195D+00 0.796D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.33D-07 MaxDP=1.17D-05 DE=-8.05D-09 OVMax= 1.56D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803069387554 Delta-E= -0.000000000834 Rises=F Damp=F DIIS: error= 8.03D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803069387554 IErMin= 4 ErrMin= 8.03D-07 ErrMax= 8.03D-07 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-01-0.147D-01 0.262D+00 0.804D+00 Coeff: -0.513D-01-0.147D-01 0.262D+00 0.804D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=5.31D-06 DE=-8.34D-10 OVMax= 6.70D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803069387674 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803069387674 IErMin= 5 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 6.66D-12 BMatP= 2.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-03-0.121D-01-0.659D-01-0.243D-01 0.110D+01 Coeff: 0.764D-03-0.121D-01-0.659D-01-0.243D-01 0.110D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.29D-08 MaxDP=1.92D-06 DE=-1.20D-10 OVMax= 2.25D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803069387678 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.05D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803069387678 IErMin= 6 ErrMin= 9.05D-08 ErrMax= 9.05D-08 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 6.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-02-0.503D-02-0.403D-01-0.421D-01 0.496D+00 0.589D+00 Coeff: 0.233D-02-0.503D-02-0.403D-01-0.421D-01 0.496D+00 0.589D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.96D-09 MaxDP=2.02D-07 DE=-3.87D-12 OVMax= 2.43D-07 SCF Done: E(UB+HF-LYP) = -117.803069388 A.U. after 10 cycles Convg = 0.9962D-08 -V/T = 2.0087 S**2 = 0.9848 KE= 1.167882552839D+02 PE=-4.101490204633D+02 EE= 1.065414966075D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0528 Leave Link 502 at Mon Mar 23 09:40:25 2009, MaxMem= 157286400 cpu: 15.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:40:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:40:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:40:34 2009, MaxMem= 157286400 cpu: 4.9 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.32032256D-01 6.50266592D-03-7.95304526D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097383 -0.000298671 0.000027640 2 6 -0.004125259 -0.000355676 0.000187276 3 6 0.007120526 -0.000109251 0.000688010 4 1 -0.000065386 0.000058503 -0.000009599 5 1 0.000012123 0.000033339 0.000024295 6 1 0.002252824 0.000388025 0.001111879 7 1 0.001762854 0.000065995 -0.001208781 8 1 -0.000313803 -0.000317356 0.003026206 9 1 -0.006546496 0.000535093 -0.003846927 ------------------------------------------------------------------- Cartesian Forces: Max 0.007120526 RMS 0.002331823 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000097( 1) -0.000299( 10) 0.000028( 19) 2 C -0.004125( 2) -0.000356( 11) 0.000187( 20) 3 C 0.007121( 3) -0.000109( 12) 0.000688( 21) 4 H -0.000065( 4) 0.000059( 13) -0.000010( 22) 5 H 0.000012( 5) 0.000033( 14) 0.000024( 23) 6 H 0.002253( 6) 0.000388( 15) 0.001112( 24) 7 H 0.001763( 7) 0.000066( 16) -0.001209( 25) 8 H -0.000314( 8) -0.000317( 17) 0.003026( 26) 9 H -0.006546( 9) 0.000535( 18) -0.003847( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.007120526 RMS 0.002331823 Leave Link 716 at Mon Mar 23 09:40:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 5 Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48047 Y1 0.00002 0.41744 Z1 -0.00773 0.00022 0.48847 X2 -0.07551 -0.01242 0.00046 0.58165 Y2 -0.00114 -0.03640 0.00023 0.02905 0.04478 Z2 0.00778 -0.00011 -0.23911 0.00528 0.00494 X3 -0.20238 0.00821 0.06816 0.02362 0.00434 Y3 0.00139 -0.03485 -0.00028 -0.00167 -0.00083 Z3 0.06381 -0.00856 -0.11392 0.01365 0.01412 X4 -0.09968 -0.10256 -0.03703 -0.00068 -0.00057 Y4 -0.09762 -0.17582 -0.05992 0.00221 0.00250 Z4 -0.03703 -0.06262 -0.06190 -0.01705 -0.01883 X5 -0.09995 0.10299 -0.03658 -0.00121 0.00116 Y5 0.09789 -0.17574 0.05939 0.00335 0.00223 Z5 -0.03720 0.06286 -0.06169 -0.01829 0.01921 X6 0.00289 0.00438 0.00268 -0.24254 -0.02249 Y6 0.00079 0.00622 0.00019 -0.01845 -0.00792 Z6 -0.02205 0.00338 -0.00752 -0.11610 -0.01128 X7 0.00189 0.00712 -0.00518 -0.25607 -0.00590 Y7 0.00018 -0.00294 -0.00043 -0.00599 -0.00722 Z7 0.02689 -0.00288 -0.00549 0.11151 0.00556 X8 0.00347 0.00105 0.02762 -0.00413 0.00137 Y8 0.00049 -0.00281 -0.00007 0.00346 0.00134 Z8 -0.00792 0.01521 -0.00628 0.03713 -0.00986 X9 -0.01120 -0.00879 -0.01240 -0.02513 -0.00580 Y9 -0.00200 0.00490 0.00067 0.00047 0.00151 Z9 0.01345 -0.00748 0.00743 -0.01659 -0.00409 Z2 X3 Y3 Z3 X4 Z2 0.55494 X3 0.00455 0.49175 Y3 0.00695 -0.03548 0.04621 Z3 -0.01996 0.02438 -0.02138 0.60099 X4 -0.00341 -0.02201 -0.01678 -0.00615 0.11658 Y4 -0.00168 -0.00144 0.00285 0.00280 0.10778 Z4 -0.01814 0.00825 0.00796 0.00458 0.04204 X5 -0.00517 -0.02175 0.01654 -0.00685 0.00720 Y5 0.00350 -0.00211 0.00221 0.00156 0.01179 Z5 -0.01912 0.00861 -0.00802 0.00317 0.00279 X6 -0.12558 -0.01399 -0.00511 0.01620 0.00033 Y6 -0.01181 -0.00507 -0.00128 -0.00036 -0.00015 Z6 -0.13261 -0.01105 -0.00308 0.00708 -0.00049 X7 0.11983 -0.01005 0.00672 0.00426 0.00083 Y7 0.00652 -0.00255 0.00314 -0.01159 0.00042 Z7 -0.12663 0.00335 -0.00370 -0.01141 -0.00042 X8 -0.00465 -0.05423 -0.00174 0.00925 0.00091 Y8 -0.00248 0.00565 -0.00878 0.01213 0.00067 Z8 -0.00823 -0.01965 -0.00308 -0.34411 0.00151 X9 0.00137 -0.19097 0.03614 -0.11855 -0.00349 Y9 -0.00582 0.02845 -0.00868 0.01129 -0.00059 Z9 0.00886 -0.08660 0.02464 -0.12642 0.00115 Y4 Z4 X5 Y5 Z5 Y4 0.19880 Z4 0.06603 0.07378 X5 -0.01178 0.00280 0.11694 Y5 -0.02683 0.00716 -0.10828 0.19917 Z5 -0.00722 0.00433 0.04227 -0.06629 0.07391 X6 0.00064 0.00024 0.00019 -0.00225 0.00046 Y6 -0.00133 -0.00058 -0.00040 -0.00143 0.00025 Z6 0.00020 -0.00337 0.00024 -0.00233 -0.00266 X7 -0.00048 0.00052 0.00143 -0.00302 0.00146 Y7 0.00076 0.00070 -0.00048 0.00099 -0.00076 Z7 -0.00044 0.00082 0.00020 0.00100 0.00091 X8 -0.00063 -0.00033 0.00128 -0.00025 -0.00001 Y8 0.00070 0.00004 -0.00117 0.00121 -0.00039 Z8 -0.00082 0.00060 0.00243 -0.00664 0.00259 X9 0.00133 0.00057 -0.00412 0.00289 -0.00009 Y9 -0.00164 0.00015 0.00143 -0.00182 0.00036 Z9 0.00105 -0.00071 0.00067 0.00265 -0.00145 X6 Y6 Z6 X7 Y7 X6 0.26074 Y6 0.02290 0.00368 Z6 0.12944 0.01160 0.13041 X7 -0.02217 -0.00446 0.01048 0.27410 Y7 -0.00239 0.00197 -0.00140 0.00811 0.00443 Z7 -0.01021 0.00004 0.01266 -0.12764 -0.00444 X8 -0.00199 -0.00123 0.00154 0.00085 -0.00036 Y8 0.00325 0.00028 0.00042 -0.00670 0.00035 Z8 -0.02437 -0.00438 -0.00693 -0.00846 0.00984 X9 0.01654 0.00607 0.00800 0.00918 0.00306 Y9 0.00108 -0.00018 0.00250 -0.00139 -0.00150 Z9 0.01113 0.00506 0.00293 0.00473 0.00156 Z7 X8 Y8 Z8 X9 Z7 0.12522 X8 0.00432 0.05198 Y8 0.00224 -0.00051 0.00526 Z8 0.01113 -0.01224 -0.00965 0.34431 X9 -0.00801 0.00187 -0.00515 0.03157 0.20731 Y9 0.00262 0.00230 0.00246 0.00938 -0.02975 Z9 -0.00722 -0.02550 -0.00224 0.00692 0.09756 Y9 Z9 Y9 0.00494 Z9 -0.02115 0.10966 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 31.15009 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00798 0.00002 0.00113 -0.00060 0.00053 0.00850 Y1 0.00103 -0.00008 0.00024 -0.00142 -0.00118 -0.00015 Z1 0.00383 0.00002 0.00028 0.00058 0.00086 0.00469 X2 0.00778 -0.00141 -0.00511 0.01846 0.01335 0.02113 Y2 0.00232 -0.00003 0.00153 0.00082 0.00235 0.00467 Z2 2.81852 0.00005 -0.00029 -0.00001 -0.00030 2.81823 X3 2.51661 0.00190 -0.00428 0.02351 0.01923 2.53584 Y3 -0.00375 0.00021 0.00521 -0.00632 -0.00111 -0.00486 Z3 -1.27109 -0.00003 -0.00555 0.02728 0.02173 -1.24936 X4 -1.12514 -0.00003 0.00237 -0.00039 0.00197 -1.12317 Y4 -1.64005 0.00005 -0.00052 -0.00080 -0.00132 -1.64137 Z4 -0.68278 -0.00003 -0.00157 0.00220 0.00063 -0.68215 X5 -1.11760 0.00002 0.00076 -0.01221 -0.01145 -1.12905 Y5 1.64147 -0.00004 -0.00619 0.02083 0.01464 1.65611 Z5 -0.69639 0.00006 0.00298 -0.00962 -0.00663 -0.70303 X6 1.74524 0.00251 0.02041 -0.07991 -0.05951 1.68574 Y6 0.22916 0.00021 -0.01086 -0.00569 -0.01655 0.21261 Z6 3.89782 0.00127 0.01344 -0.05978 -0.04634 3.85148 X7 -1.77676 0.00212 0.03062 -0.13133 -0.10071 -1.87747 Y7 -0.15041 0.00020 0.00800 -0.01240 -0.00441 -0.15482 Z7 3.85540 -0.00130 -0.00761 0.05957 0.05196 3.90736 X8 2.64054 -0.00035 -0.00154 0.00649 0.00495 2.64549 Y8 0.16746 -0.00094 -0.04422 0.03289 -0.01133 0.15613 Z8 -3.33236 0.00342 0.03326 -0.16198 -0.12872 -3.46108 X9 4.29045 -0.00605 0.04574 -0.27523 -0.22949 4.06096 Y9 -0.20508 0.00018 -0.02932 0.04755 0.01822 -0.18685 Z9 -0.19028 -0.00357 0.02569 -0.16196 -0.13626 -0.32654 Item Value Threshold Pt 5 Converged? Maximum Force 0.006051 0.000450 NO RMS Force 0.001742 0.000300 NO Maximum Displacement 0.229490 0.001800 NO RMS Displacement 0.063402 0.001200 NO Predicted change in energy=-2.137842D-02 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:40:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004500 -0.000080 0.002480 2 2 C 0 0.011180 0.002471 1.491342 3 3 C 0 1.341911 -0.002571 -0.661132 4 4 H 0 -0.594353 -0.868575 -0.360977 5 5 H 0 -0.597469 0.876378 -0.372026 6 6 H 0 0.892053 0.112511 2.038116 7 7 H 0 -0.993515 -0.081925 2.067684 8 8 H 0 1.399935 0.082622 -1.831527 9 9 H 0 2.148965 -0.098878 -0.172799 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004500 -0.000080 0.002480 2 6 0 0.011180 0.002471 1.491342 3 6 0 1.341911 -0.002571 -0.661132 4 1 0 -0.594353 -0.868575 -0.360977 5 1 0 -0.597469 0.876378 -0.372026 6 1 0 0.892053 0.112511 2.038116 7 1 0 -0.993515 -0.081925 2.067684 8 1 0 1.399935 0.082622 -1.831527 9 1 0 2.148965 -0.098878 -0.172799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488878 0.000000 3 C 1.493002 2.530616 0.000000 4 H 1.115801 2.134590 2.142236 0.000000 5 H 1.127297 2.146230 2.148797 1.744991 0.000000 6 H 2.223564 1.042597 2.738897 2.987905 2.934442 7 H 2.295169 1.161338 3.592625 2.583900 2.650921 8 H 2.306005 3.602294 1.174924 2.654144 2.598040 9 H 2.153883 2.711044 0.948199 2.855458 2.921252 6 7 8 9 6 H 0.000000 7 H 1.895797 0.000000 8 H 3.902944 4.578157 0.000000 9 H 2.551991 3.859434 1.829034 0.000000 Interatomic angles: C2-C1-C3=116.1333 C2-C1-H4=109.2368 C3-C1-H4=109.5536 C2-H4-C3= 72.5558 C2-C1-H5=109.4677 C3-C1-H5=109.3888 C2-H5-C3= 72.2 H4-C1-H5=102.1431 C2-H4-H5= 66.2934 C3-H4-H5= 66.2018 C1-C2-H6=121.8974 C3-C1-H6= 92.8339 C3-C2-H6= 90.1144 H4-C1-H6=123.4939 H4-C2-H6=137.5467 H4-C3-H6= 74.3622 H5-C1-H6=118.5495 H5-C2-H6=130.6881 H5-C3-H6= 72.6611 H4-H5-H6= 74.5491 C1-C2-H7=119.4894 C3-C1-H7=142.13 C3-C2-H7=151.2704 H4-C1-H7= 91.8319 H4-C2-H7= 98.9504 C3-H4-H7= 98.5256 H5-C1-H7= 95.42 H5-C2-H7=102.4225 C3-H5-H7= 96.3612 H5-H4-H7= 72.6168 C1-H6-H7= 67.1749 H6-C2-H7=118.5765 C3-H6-H7=100.0451 H4-H7-H6= 82.1209 H5-H7-H6= 78.4617 C2-C1-H8=142.4228 C1-C3-H8=119.1361 C2-C3-H8=150.8231 H4-C1-H8= 95.3723 C2-H4-H8= 96.9728 H4-C3-H8=102.3289 H5-C1-H8= 91.7785 C2-H5-H8= 98.3548 H5-C3-H8= 98.5654 H4-H5-H8= 72.3423 H6-C1-H8=118.9955 H6-C3-H8=170.6762 H6-H4-H8= 87.3291 H6-H5-H8= 89.5198 H7-C1-H8=168.5334 H7-H4-H8=121.8528 H7-H5-H8=121.428 C2-C1-H9= 94.4155 C1-C3-H9=122.2557 C2-C3-H9= 90.5571 H4-C1-H9=118.1736 H4-C2-H9= 71.0812 H4-C3-H9=131.0023 H5-C1-H9=122.7031 H5-C2-H9= 72.8969 H5-C3-H9=137.7696 H5-H4-H9= 74.4895 H6-C1-H9= 71.3014 C2-H6-H9= 87.3083 C3-H9-H6= 91.0634 H4-H9-H6= 66.8114 H5-H9-H6= 64.4298 H7-C1-H9=120.2995 H7-C2-H9=169.7697 H7-H4-H9= 90.2526 H7-H5-H9= 87.536 H7-H6-H9=119.6619 C1-H9-H8= 70.2156 C2-H9-H8=103.2997 H8-C3-H9=118.5781 H4-H8-H9= 76.684 H5-H8-H9= 80.5435 H6-H9-H8=125.153 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 39.0701951 9.3939853 7.9472311 Leave Link 202 at Mon Mar 23 09:40:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2582359987 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:40:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:40:42 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:40:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9853 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.814396121274 Leave Link 401 at Mon Mar 23 09:40:45 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.771177412074 DIIS: error= 7.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.771177412074 IErMin= 1 ErrMin= 7.83D-03 ErrMax= 7.83D-03 EMaxC= 1.00D-01 BMatC= 1.57D-02 BMatP= 1.57D-02 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 GapD= 0.155 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.62D-03 MaxDP=3.53D-02 OVMax= 2.73D-02 Cycle 2 Pass 0 IDiag 1: E= -117.776479918208 Delta-E= -0.005302506134 Rises=F Damp=F DIIS: error= 2.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.776479918208 IErMin= 2 ErrMin= 2.21D-03 ErrMax= 2.21D-03 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 1.57D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 Coeff-Com: 0.172D+00 0.828D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.168D+00 0.832D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=3.65D-04 MaxDP=9.13D-03 DE=-5.30D-03 OVMax= 1.00D-02 Cycle 3 Pass 0 IDiag 1: E= -117.776755161681 Delta-E= -0.000275243473 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.776755161681 IErMin= 3 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 4.97D-04 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: 0.278D-01 0.371D+00 0.601D+00 Coeff-En: 0.000D+00 0.186D+00 0.814D+00 Coeff: 0.274D-01 0.369D+00 0.604D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=4.60D-03 DE=-2.75D-04 OVMax= 3.89D-03 Cycle 4 Pass 0 IDiag 1: E= -117.776889425756 Delta-E= -0.000134264075 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.776889425756 IErMin= 4 ErrMin= 1.73D-04 ErrMax= 1.73D-04 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 4.97D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 Coeff-Com: -0.481D-02 0.556D-01 0.208D+00 0.742D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.480D-02 0.555D-01 0.207D+00 0.742D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.16D-05 MaxDP=9.06D-04 DE=-1.34D-04 OVMax= 8.84D-04 Cycle 5 Pass 0 IDiag 1: E= -117.776894985964 Delta-E= -0.000005560208 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.776894985964 IErMin= 5 ErrMin= 3.39D-05 ErrMax= 3.39D-05 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.159D-02 0.325D-01 0.193D+00 0.774D+00 Coeff: -0.152D-02 0.159D-02 0.325D-01 0.193D+00 0.774D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.70D-06 MaxDP=6.96D-05 DE=-5.56D-06 OVMax= 1.33D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.776901660582 Delta-E= -0.000006674619 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.776901660582 IErMin= 1 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 6.82D-08 BMatP= 6.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.70D-06 MaxDP=6.96D-05 DE=-6.67D-06 OVMax= 8.79D-05 Cycle 7 Pass 1 IDiag 1: E= -117.776901664788 Delta-E= -0.000000004206 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.776901664788 IErMin= 2 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 6.39D-08 BMatP= 6.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D+00 0.509D+00 Coeff: 0.491D+00 0.509D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=3.84D-05 DE=-4.21D-09 OVMax= 3.88D-05 Cycle 8 Pass 1 IDiag 1: E= -117.776901682309 Delta-E= -0.000000017520 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.776901682309 IErMin= 3 ErrMin= 2.59D-06 ErrMax= 2.59D-06 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 6.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.887D-01 0.928D+00 Coeff: -0.166D-01 0.887D-01 0.928D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=6.60D-06 DE=-1.75D-08 OVMax= 1.26D-05 Cycle 9 Pass 1 IDiag 1: E= -117.776901682738 Delta-E= -0.000000000430 Rises=F Damp=F DIIS: error= 6.68D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.776901682738 IErMin= 4 ErrMin= 6.68D-07 ErrMax= 6.68D-07 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-01-0.141D-02 0.261D+00 0.770D+00 Coeff: -0.288D-01-0.141D-02 0.261D+00 0.770D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.66D-06 DE=-4.30D-10 OVMax= 2.69D-06 Cycle 10 Pass 1 IDiag 1: E= -117.776901682779 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.776901682779 IErMin= 5 ErrMin= 2.62D-07 ErrMax= 2.62D-07 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-02-0.144D-01-0.593D-01 0.249D+00 0.831D+00 Coeff: -0.646D-02-0.144D-01-0.593D-01 0.249D+00 0.831D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.63D-08 MaxDP=9.58D-07 DE=-4.09D-11 OVMax= 1.85D-06 Cycle 11 Pass 1 IDiag 1: E= -117.776901682788 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 9.97D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.776901682788 IErMin= 6 ErrMin= 9.97D-08 ErrMax= 9.97D-08 EMaxC= 1.00D-01 BMatC= 3.48D-12 BMatP= 2.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-02-0.566D-02-0.740D-01-0.457D-01 0.324D+00 0.799D+00 Coeff: 0.277D-02-0.566D-02-0.740D-01-0.457D-01 0.324D+00 0.799D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=3.36D-07 DE=-8.61D-12 OVMax= 5.81D-07 Cycle 12 Pass 1 IDiag 1: E= -117.776901682789 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.776901682789 IErMin= 7 ErrMin= 1.67D-08 ErrMax= 1.67D-08 EMaxC= 1.00D-01 BMatC= 8.24D-14 BMatP= 3.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.779D-03-0.398D-03-0.105D-01-0.174D-01 0.218D-01 0.142D+00 Coeff-Com: 0.863D+00 Coeff: 0.779D-03-0.398D-03-0.105D-01-0.174D-01 0.218D-01 0.142D+00 Coeff: 0.863D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.55D-09 MaxDP=5.39D-08 DE=-1.65D-12 OVMax= 8.87D-08 SCF Done: E(UB+HF-LYP) = -117.776901683 A.U. after 12 cycles Convg = 0.3553D-08 -V/T = 2.0073 S**2 = 0.9877 KE= 1.169246930276D+02 PE=-4.106711694776D+02 EE= 1.067113387686D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9877, after 0.0529 Leave Link 502 at Mon Mar 23 09:41:04 2009, MaxMem= 157286400 cpu: 17.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:41:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:41:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:41:13 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.02314194D-01-2.12711798D-03-6.15314649D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002356955 0.004481897 -0.004147558 2 6 -0.065901894 -0.006894010 -0.001852467 3 6 -0.128455222 0.018615242 -0.120591113 4 1 0.000014246 0.000460422 -0.000128612 5 1 0.003462058 -0.005095155 0.002041987 6 1 0.032687293 0.004299196 0.021595586 7 1 0.033667230 0.002778223 -0.018923367 8 1 -0.002589747 -0.003197031 0.044432880 9 1 0.129472991 -0.015448784 0.077572664 ------------------------------------------------------------------- Cartesian Forces: Max 0.129472991 RMS 0.048660559 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.002357( 1) 0.004482( 10) -0.004148( 19) 2 C -0.065902( 2) -0.006894( 11) -0.001852( 20) 3 C -0.128455( 3) 0.018615( 12) -0.120591( 21) 4 H 0.000014( 4) 0.000460( 13) -0.000129( 22) 5 H 0.003462( 5) -0.005095( 14) 0.002042( 23) 6 H 0.032687( 6) 0.004299( 15) 0.021596( 24) 7 H 0.033667( 7) 0.002778( 16) -0.018923( 25) 8 H -0.002590( 8) -0.003197( 17) 0.044433( 26) 9 H 0.129473( 9) -0.015449( 18) 0.077573( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.129472991 RMS 0.048660559 Leave Link 716 at Mon Mar 23 09:41:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 5 Step number 3 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48031 Y1 0.00023 0.41721 Z1 -0.00789 0.00039 0.48835 X2 -0.07805 -0.00969 -0.00159 0.54933 Y2 -0.00142 -0.03609 0.00000 0.02541 0.04437 Z2 0.00830 -0.00096 -0.23839 0.01604 0.00609 X3 -0.20276 0.00608 0.07040 0.05438 0.00735 Y3 0.00168 -0.03494 -0.00027 -0.00116 -0.00073 Z3 0.06070 -0.00613 -0.11551 -0.01319 0.01093 X4 -0.09968 -0.10255 -0.03704 -0.00077 -0.00058 Y4 -0.09760 -0.17584 -0.05990 0.00245 0.00253 Z4 -0.03704 -0.06262 -0.06190 -0.01708 -0.01884 X5 -0.09981 0.10284 -0.03647 0.00057 0.00136 Y5 0.09767 -0.17550 0.05921 0.00048 0.00191 Z5 -0.03712 0.06276 -0.06161 -0.01715 0.01933 X6 0.00370 0.00372 0.00312 -0.23521 -0.02163 Y6 0.00091 0.00612 0.00026 -0.01729 -0.00779 Z6 -0.02151 0.00293 -0.00722 -0.11111 -0.01069 X7 0.00363 0.00503 -0.00356 -0.23081 -0.00310 Y7 0.00034 -0.00314 -0.00028 -0.00355 -0.00695 Z7 0.02587 -0.00163 -0.00646 0.09634 0.00388 X8 0.00323 0.00138 0.02736 -0.00816 0.00093 Y8 0.00031 -0.00259 -0.00024 0.00079 0.00104 Z8 -0.00517 0.01172 -0.00354 0.07954 -0.00517 X9 -0.01057 -0.00703 -0.01433 -0.05129 -0.00831 Y9 -0.00212 0.00477 0.00083 0.00256 0.00170 Z9 0.01385 -0.00647 0.00630 -0.03180 -0.00554 Z2 X3 Y3 Z3 X4 Z2 0.55421 X3 0.01882 0.67330 Y3 0.00454 -0.05521 0.04796 Z3 -0.00221 0.12583 -0.02789 0.60603 X4 -0.00341 -0.02220 -0.01676 -0.00632 0.11658 Y4 -0.00176 -0.00161 0.00284 0.00302 0.10778 Z4 -0.01812 0.00835 0.00795 0.00458 0.04204 X5 -0.00577 -0.02350 0.01651 -0.00540 0.00721 Y5 0.00441 0.00024 0.00229 -0.00096 0.01178 Z5 -0.01948 0.00770 -0.00805 0.00417 0.00279 X6 -0.13009 -0.03878 -0.00360 0.01587 0.00038 Y6 -0.01241 -0.00801 -0.00113 -0.00005 -0.00014 Z6 -0.13565 -0.02767 -0.00208 0.00695 -0.00046 X7 0.11349 -0.01633 0.00470 0.03163 0.00088 Y7 0.00596 -0.00275 0.00291 -0.00880 0.00043 Z7 -0.12300 0.00556 -0.00235 -0.02840 -0.00044 X8 -0.00400 -0.05628 -0.00114 0.00379 0.00090 Y8 -0.00187 0.00577 -0.00852 0.00903 0.00066 Z8 -0.01734 -0.01701 -0.00768 -0.29342 0.00158 X9 -0.01339 -0.36784 0.05498 -0.21291 -0.00330 Y9 -0.00399 0.04814 -0.01069 0.02084 -0.00061 Z9 -0.00002 -0.19198 0.03583 -0.18220 0.00126 Y4 Z4 X5 Y5 Z5 Y4 0.19880 Z4 0.06603 0.07378 X5 -0.01180 0.00280 0.11684 Y5 -0.02681 0.00715 -0.10812 0.19892 Z5 -0.00722 0.00433 0.04221 -0.06619 0.07388 X6 0.00058 0.00024 -0.00021 -0.00157 0.00019 Y6 -0.00134 -0.00058 -0.00046 -0.00132 0.00020 Z6 0.00016 -0.00337 -0.00003 -0.00186 -0.00285 X7 -0.00067 0.00055 0.00003 -0.00081 0.00059 Y7 0.00075 0.00070 -0.00062 0.00121 -0.00084 Z7 -0.00033 0.00081 0.00104 -0.00032 0.00143 X8 -0.00060 -0.00034 0.00150 -0.00060 0.00013 Y8 0.00072 0.00004 -0.00102 0.00097 -0.00029 Z8 -0.00112 0.00065 0.00009 -0.00296 0.00114 X9 0.00146 0.00047 -0.00263 0.00093 0.00067 Y9 -0.00165 0.00016 0.00131 -0.00167 0.00031 Z9 0.00113 -0.00076 0.00154 0.00152 -0.00101 X6 Y6 Z6 X7 Y7 X6 0.26058 Y6 0.02279 0.00365 Z6 0.12931 0.01152 0.13031 X7 -0.02940 -0.00553 0.00558 0.25585 Y7 -0.00312 0.00187 -0.00190 0.00638 0.00427 Z7 -0.00574 0.00069 0.01569 -0.11682 -0.00342 X8 -0.00058 -0.00104 0.00249 0.00350 -0.00012 Y8 0.00406 0.00039 0.00097 -0.00481 0.00053 Z8 -0.03762 -0.00628 -0.01590 -0.03798 0.00707 X9 0.03952 0.00876 0.02339 0.01263 0.00300 Y9 -0.00123 -0.00045 0.00096 -0.00120 -0.00144 Z9 0.02471 0.00665 0.01203 0.00652 0.00151 Z7 X8 Y8 Z8 X9 Z7 0.11882 X8 0.00277 0.05164 Y8 0.00113 -0.00077 0.00507 Z8 0.02853 -0.00816 -0.00663 0.29744 X9 -0.00858 0.00424 -0.00499 0.02473 0.37923 Y9 0.00234 0.00196 0.00238 0.01105 -0.04880 Z9 -0.00741 -0.02405 -0.00212 0.00244 0.19995 Y9 Z9 Y9 0.00703 Z9 -0.03249 0.17064 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 80.82394 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 48 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00850 -0.00083 -0.00045 0.00057 0.00012 0.00863 Y1 -0.00015 -0.00065 0.00116 -0.00111 0.00005 -0.00010 Z1 0.00469 -0.00010 -0.00082 -0.00002 -0.00084 0.00385 X2 0.02113 0.00572 -0.01336 -0.00245 -0.01581 0.00532 Y2 0.00467 0.00037 -0.00221 0.00056 -0.00165 0.00302 Z2 2.81823 -0.00088 0.00028 0.00066 0.00094 2.81917 X3 2.53584 -0.00453 -0.01903 0.00124 -0.01779 2.51805 Y3 -0.00486 -0.00085 0.00140 0.00452 0.00592 0.00106 Z3 -1.24936 0.00294 -0.02157 -0.00130 -0.02287 -1.27223 X4 -1.12317 0.00033 -0.00180 -0.00034 -0.00214 -1.12531 Y4 -1.64137 -0.00002 0.00126 0.00036 0.00163 -1.63974 Z4 -0.68215 0.00057 -0.00071 -0.00151 -0.00223 -0.68437 X5 -1.12905 -0.00179 0.01124 0.00097 0.01220 -1.11685 Y5 1.65611 0.00288 -0.01467 -0.00054 -0.01521 1.64090 Z5 -0.70303 -0.00163 0.00666 0.00115 0.00781 -0.69522 X6 1.68574 0.00093 0.05946 0.01310 0.07256 1.75830 Y6 0.21261 0.00011 0.01544 0.01004 0.02548 0.23810 Z6 3.85148 -0.00223 0.04609 0.00362 0.04972 3.90120 X7 -1.87747 -0.01843 0.10026 0.00951 0.10977 -1.76770 Y7 -0.15482 -0.00162 0.00489 0.00167 0.00656 -0.14826 Z7 3.90736 0.00627 -0.05133 -0.00605 -0.05738 3.84998 X8 2.64549 0.00032 -0.00501 -0.00372 -0.00873 2.63676 Y8 0.15613 0.00322 0.00838 -0.02651 -0.01813 0.13800 Z8 -3.46108 -0.02101 0.12787 0.01812 0.14600 -3.31508 X9 4.06096 0.01738 0.22685 -0.01193 0.21492 4.27588 Y9 -0.18685 -0.00064 -0.01941 -0.03224 -0.05165 -0.23851 Z9 -0.32654 0.01124 0.13464 -0.00747 0.12717 -0.19937 Item Value Threshold Pt 5 Converged? Maximum Force 0.021009 0.000450 NO RMS Force 0.007064 0.000300 NO Maximum Displacement 0.214925 0.001800 NO RMS Displacement 0.064437 0.001200 NO Predicted change in energy=-3.036336D-02 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:41:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004566 -0.000054 0.002036 2 2 C 0 0.002814 0.001596 1.491839 3 3 C 0 1.332496 0.000559 -0.673233 4 4 H 0 -0.595487 -0.867715 -0.362155 5 5 H 0 -0.591010 0.868327 -0.367894 6 6 H 0 0.930452 0.125996 2.064424 7 7 H 0 -0.935426 -0.078456 2.037322 8 8 H 0 1.395313 0.073027 -1.754267 9 9 H 0 2.262698 -0.126212 -0.105503 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004566 -0.000054 0.002036 2 6 0 0.002814 0.001596 1.491839 3 6 0 1.332496 0.000559 -0.673233 4 1 0 -0.595487 -0.867715 -0.362155 5 1 0 -0.591010 0.868327 -0.367894 6 1 0 0.930452 0.125996 2.064424 7 1 0 -0.935426 -0.078456 2.037322 8 1 0 1.395313 0.073027 -1.754267 9 1 0 2.262698 -0.126212 -0.105503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489804 0.000000 3 C 1.489761 2.540786 0.000000 4 H 1.116035 2.133297 2.137238 0.000000 5 H 1.116085 2.135991 2.132166 1.736057 0.000000 6 H 2.264199 1.097197 2.769863 3.033848 2.963457 7 H 2.243238 1.088234 3.535084 2.548720 2.607697 8 H 2.241455 3.532897 1.085280 2.605045 2.549512 9 H 2.264209 2.770363 1.097116 2.963936 3.033415 6 7 8 9 6 H 0.000000 7 H 1.877241 0.000000 8 H 3.847247 4.453250 0.000000 9 H 2.558725 3.849932 1.873627 0.000000 Interatomic angles: C2-C1-C3=117.0212 C2-C1-H4=109.0598 C3-C1-H4=109.3698 C2-H4-C3= 73.0191 C2-C1-H5=109.2666 C3-C1-H5=108.9718 C2-H5-C3= 73.0664 H4-C1-H5=102.1122 C2-H4-H5= 66.0874 C3-H5-H4= 66.1599 C1-C2-H6=121.3989 C3-C1-H6= 92.7711 C3-C2-H6= 90.1306 H4-C1-H6=124.0825 H4-C2-H6=137.4642 H4-C3-H6= 75.1435 H5-C1-H6=118.4772 H5-C2-H6=130.0463 H5-C3-H6= 73.0872 H4-H5-H6= 75.4111 C1-C2-H7=120.1448 C3-C1-H7=141.7006 C3-C2-H7=151.4386 H4-C1-H7= 92.4991 H4-C2-H7= 99.4304 C3-H4-H7= 97.5586 H5-C1-H7= 95.9875 H5-C2-H7=103.0961 C3-H5-H7= 95.9391 H5-H4-H7= 72.1691 C1-H7-H6= 65.9707 H6-C2-H7=118.4038 C3-H6-H7= 97.1847 H4-H7-H6= 85.1096 H5-H7-H6= 80.938 C2-C1-H8=141.6511 C1-C3-H8=120.2067 C2-C3-H8=151.5288 H4-C1-H8= 95.9268 C2-H4-H8= 95.9085 H4-C3-H8=102.9631 H5-C1-H8= 92.6376 C2-H5-H8= 97.4855 H5-C3-H8= 99.6533 H4-H5-H8= 72.0533 H6-C1-H8=117.2695 H6-C3-H8=171.8432 H6-H5-H8= 88.1767 H7-C1-H8=166.4226 H7-H4-H8=119.551 H7-H5-H8=119.4195 C2-C1-H9= 92.7931 C1-C3-H9=121.4097 C2-C3-H9= 90.1609 H4-C1-H9=118.5161 H4-C2-H9= 73.0755 H4-C3-H9=129.9849 H5-C1-H9=124.0425 H5-C2-H9= 75.137 H5-C3-H9=137.5451 H5-H4-H9= 75.382 H6-C1-H9= 68.8099 C2-H6-H9= 89.2244 C3-H9-H6= 89.1979 H4-H9-H6= 66.1717 H5-H6-H9= 66.1684 H7-C1-H9=117.3261 H7-C2-H9=171.4635 H7-H4-H9= 88.2594 H7-H6-H9=119.6392 C1-H8-H9= 66.0623 C2-H9-H8= 97.1714 H8-C3-H9=118.3002 H4-H8-H9= 81.0907 H5-H8-H9= 85.1431 H6-H9-H8=119.6533 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.2675074 9.4384375 7.9428974 Leave Link 202 at Mon Mar 23 09:41:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0655657332 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:41:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:41:22 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:41:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9872 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832846579719 Leave Link 401 at Mon Mar 23 09:41:25 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.797276846279 DIIS: error= 5.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.797276846279 IErMin= 1 ErrMin= 5.26D-03 ErrMax= 5.26D-03 EMaxC= 1.00D-01 BMatC= 1.56D-02 BMatP= 1.56D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.164 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 GapD= 0.155 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.65D-03 MaxDP=3.70D-02 OVMax= 2.81D-02 Cycle 2 Pass 0 IDiag 1: E= -117.802836339383 Delta-E= -0.005559493105 Rises=F Damp=F DIIS: error= 1.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.802836339383 IErMin= 2 ErrMin= 1.50D-03 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 8.83D-04 BMatP= 1.56D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: 0.132D+00 0.868D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.130D+00 0.870D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.65D-04 MaxDP=5.27D-03 DE=-5.56D-03 OVMax= 6.32D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803055629562 Delta-E= -0.000219290178 Rises=F Damp=F DIIS: error= 7.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803055629562 IErMin= 3 ErrMin= 7.02D-04 ErrMax= 7.02D-04 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 8.83D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.02D-03 Coeff-Com: 0.590D-02 0.266D+00 0.728D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.586D-02 0.264D+00 0.730D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.89D-03 DE=-2.19D-04 OVMax= 2.20D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803091578518 Delta-E= -0.000035948956 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803091578518 IErMin= 4 ErrMin= 2.23D-04 ErrMax= 2.23D-04 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: -0.500D-02 0.638D-01 0.329D+00 0.612D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.499D-02 0.636D-01 0.329D+00 0.613D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=7.95D-04 DE=-3.59D-05 OVMax= 8.52D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803097014721 Delta-E= -0.000005436204 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803097014721 IErMin= 5 ErrMin= 3.75D-05 ErrMax= 3.75D-05 EMaxC= 1.00D-01 BMatC= 7.51D-07 BMatP= 2.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.229D-02 0.623D-01 0.213D+00 0.724D+00 Coeff: -0.165D-02 0.229D-02 0.623D-01 0.213D+00 0.724D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.12D-06 MaxDP=1.11D-04 DE=-5.44D-06 OVMax= 1.51D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803124571278 Delta-E= -0.000027556556 Rises=F Damp=F DIIS: error= 9.18D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803124571278 IErMin= 1 ErrMin= 9.18D-06 ErrMax= 9.18D-06 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.12D-06 MaxDP=1.11D-04 DE=-2.76D-05 OVMax= 6.27D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803124579371 Delta-E= -0.000000008093 Rises=F Damp=F DIIS: error= 7.60D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803124579371 IErMin= 2 ErrMin= 7.60D-06 ErrMax= 7.60D-06 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D+00 0.604D+00 Coeff: 0.396D+00 0.604D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=2.19D-05 DE=-8.09D-09 OVMax= 2.45D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803124584236 Delta-E= -0.000000004865 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803124584236 IErMin= 3 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.920D-03 0.218D+00 0.783D+00 Coeff: -0.920D-03 0.218D+00 0.783D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=6.78D-06 DE=-4.86D-09 OVMax= 8.06D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803124584796 Delta-E= -0.000000000560 Rises=F Damp=F DIIS: error= 6.58D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803124584796 IErMin= 4 ErrMin= 6.58D-07 ErrMax= 6.58D-07 EMaxC= 1.00D-01 BMatC= 8.21D-11 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-01 0.106D-01 0.190D+00 0.824D+00 Coeff: -0.252D-01 0.106D-01 0.190D+00 0.824D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=2.21D-06 DE=-5.60D-10 OVMax= 3.04D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803124584830 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803124584830 IErMin= 5 ErrMin= 2.17D-07 ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 8.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-02-0.200D-01-0.212D-01 0.255D+00 0.794D+00 Coeff: -0.829D-02-0.200D-01-0.212D-01 0.255D+00 0.794D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.28D-08 MaxDP=7.22D-07 DE=-3.38D-11 OVMax= 1.18D-06 Cycle 11 Pass 1 IDiag 1: E= -117.803124584835 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 8.40D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803124584835 IErMin= 6 ErrMin= 8.40D-08 ErrMax= 8.40D-08 EMaxC= 1.00D-01 BMatC= 2.66D-12 BMatP= 1.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-02-0.104D-01-0.461D-01-0.505D-01 0.322D+00 0.784D+00 Coeff: 0.163D-02-0.104D-01-0.461D-01-0.505D-01 0.322D+00 0.784D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=2.79D-07 DE=-4.77D-12 OVMax= 5.17D-07 Cycle 12 Pass 1 IDiag 1: E= -117.803124584836 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803124584836 IErMin= 7 ErrMin= 1.67D-08 ErrMax= 1.67D-08 EMaxC= 1.00D-01 BMatC= 9.71D-14 BMatP= 2.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-03-0.188D-02-0.122D-01-0.295D-01 0.514D-01 0.233D+00 Coeff-Com: 0.758D+00 Coeff: 0.904D-03-0.188D-02-0.122D-01-0.295D-01 0.514D-01 0.233D+00 Coeff: 0.758D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.04D-09 MaxDP=5.55D-08 DE=-9.66D-13 OVMax= 7.61D-08 SCF Done: E(UB+HF-LYP) = -117.803124585 A.U. after 12 cycles Convg = 0.3038D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168092496513D+02 PE=-4.102629609668D+02 EE= 1.065850209975D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0524 Leave Link 502 at Mon Mar 23 09:41:44 2009, MaxMem= 157286400 cpu: 17.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:41:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:41:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:41:54 2009, MaxMem= 157286400 cpu: 4.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.32980321D-01-2.47557311D-03-8.24263011D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036429 0.000197683 0.000000396 2 6 0.004814796 0.000533361 0.000216960 3 6 0.002379496 -0.000965480 0.006139130 4 1 0.000024203 -0.000060383 -0.000006957 5 1 -0.000093007 0.000033122 -0.000041309 6 1 -0.002557250 -0.000247945 -0.001557648 7 1 -0.002180356 -0.000265825 0.001256795 8 1 0.000110007 0.000484716 -0.004607965 9 1 -0.002534318 0.000290752 -0.001399403 ------------------------------------------------------------------- Cartesian Forces: Max 0.006139130 RMS 0.002047858 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000036( 1) 0.000198( 10) 0.000000( 19) 2 C 0.004815( 2) 0.000533( 11) 0.000217( 20) 3 C 0.002379( 3) -0.000965( 12) 0.006139( 21) 4 H 0.000024( 4) -0.000060( 13) -0.000007( 22) 5 H -0.000093( 5) 0.000033( 14) -0.000041( 23) 6 H -0.002557( 6) -0.000248( 15) -0.001558( 24) 7 H -0.002180( 7) -0.000266( 16) 0.001257( 25) 8 H 0.000110( 8) 0.000485( 17) -0.004608( 26) 9 H -0.002534( 9) 0.000291( 18) -0.001399( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.006139130 RMS 0.002047858 Leave Link 716 at Mon Mar 23 09:41:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 5 Step number 4 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48031 Y1 0.00026 0.41711 Z1 -0.00790 0.00044 0.48834 X2 -0.07793 -0.00916 -0.00143 0.55618 Y2 -0.00140 -0.03604 0.00002 0.02623 0.04447 Z2 0.00830 -0.00094 -0.23840 0.01606 0.00610 X3 -0.20282 0.00762 0.07020 0.05927 0.00805 Y3 0.00164 -0.03506 -0.00033 -0.00332 -0.00098 Z3 0.06082 -0.00498 -0.11541 -0.00370 0.01210 X4 -0.09968 -0.10256 -0.03703 -0.00071 -0.00058 Y4 -0.09761 -0.17584 -0.05990 0.00235 0.00252 Z4 -0.03704 -0.06262 -0.06190 -0.01707 -0.01883 X5 -0.09981 0.10280 -0.03647 0.00037 0.00133 Y5 0.09767 -0.17543 0.05920 0.00056 0.00193 Z5 -0.03712 0.06274 -0.06161 -0.01723 0.01932 X6 0.00363 0.00348 0.00303 -0.23891 -0.02207 Y6 0.00089 0.00611 0.00022 -0.01812 -0.00788 Z6 -0.02154 0.00275 -0.00726 -0.11327 -0.01095 X7 0.00359 0.00473 -0.00361 -0.23385 -0.00347 Y7 0.00034 -0.00316 -0.00028 -0.00383 -0.00698 Z7 0.02590 -0.00147 -0.00642 0.09825 0.00411 X8 0.00324 0.00140 0.02736 -0.00790 0.00096 Y8 0.00033 -0.00259 -0.00021 0.00150 0.00112 Z8 -0.00531 0.01147 -0.00375 0.07321 -0.00591 X9 -0.01053 -0.00857 -0.01415 -0.05652 -0.00906 Y9 -0.00211 0.00491 0.00085 0.00380 0.00185 Z9 0.01388 -0.00739 0.00642 -0.03481 -0.00598 Z2 X3 Y3 Z3 X4 Z2 0.55420 X3 0.01860 0.66711 Y3 0.00452 -0.05708 0.04863 Z3 -0.00227 0.12912 -0.03099 0.61792 X4 -0.00341 -0.02208 -0.01678 -0.00621 0.11658 Y4 -0.00176 -0.00173 0.00287 0.00287 0.10778 Z4 -0.01812 0.00835 0.00795 0.00460 0.04204 X5 -0.00577 -0.02345 0.01658 -0.00561 0.00720 Y5 0.00440 -0.00023 0.00225 -0.00104 0.01178 Z5 -0.01948 0.00780 -0.00802 0.00413 0.00279 X6 -0.13010 -0.04178 -0.00244 0.01061 0.00035 Y6 -0.01243 -0.00909 -0.00089 -0.00138 -0.00015 Z6 -0.13565 -0.02911 -0.00140 0.00400 -0.00048 X7 0.11350 -0.01795 0.00567 0.02762 0.00085 Y7 0.00595 -0.00293 0.00300 -0.00918 0.00042 Z7 -0.12300 0.00687 -0.00295 -0.02578 -0.00043 X8 -0.00399 -0.05611 -0.00122 0.00414 0.00090 Y8 -0.00186 0.00673 -0.00873 0.01018 0.00067 Z8 -0.01740 -0.02348 -0.00575 -0.30288 0.00153 X9 -0.01318 -0.36218 0.05694 -0.21679 -0.00342 Y9 -0.00400 0.04866 -0.01109 0.02242 -0.00060 Z9 0.00011 -0.18835 0.03697 -0.18430 0.00119 Y4 Z4 X5 Y5 Z5 Y4 0.19880 Z4 0.06603 0.07378 X5 -0.01179 0.00280 0.11684 Y5 -0.02681 0.00715 -0.10811 0.19889 Z5 -0.00722 0.00433 0.04221 -0.06619 0.07387 X6 0.00063 0.00023 -0.00009 -0.00163 0.00024 Y6 -0.00134 -0.00058 -0.00043 -0.00135 0.00022 Z6 0.00019 -0.00337 0.00003 -0.00188 -0.00282 X7 -0.00062 0.00055 0.00011 -0.00082 0.00061 Y7 0.00075 0.00070 -0.00061 0.00120 -0.00084 Z7 -0.00036 0.00081 0.00098 -0.00030 0.00141 X8 -0.00060 -0.00034 0.00149 -0.00060 0.00012 Y8 0.00071 0.00004 -0.00105 0.00101 -0.00031 Z8 -0.00104 0.00064 0.00031 -0.00313 0.00124 X9 0.00159 0.00047 -0.00265 0.00138 0.00057 Y9 -0.00167 0.00016 0.00128 -0.00168 0.00030 Z9 0.00120 -0.00076 0.00151 0.00180 -0.00107 X6 Y6 Z6 X7 Y7 X6 0.26257 Y6 0.02322 0.00373 Z6 0.13048 0.01179 0.13099 X7 -0.02774 -0.00513 0.00653 0.25717 Y7 -0.00297 0.00190 -0.00181 0.00651 0.00428 Z7 -0.00677 0.00046 0.01509 -0.11767 -0.00349 X8 -0.00072 -0.00107 0.00241 0.00339 -0.00013 Y8 0.00369 0.00033 0.00074 -0.00515 0.00050 Z8 -0.03427 -0.00561 -0.01388 -0.03506 0.00733 X9 0.04270 0.00987 0.02495 0.01443 0.00320 Y9 -0.00191 -0.00061 0.00057 -0.00173 -0.00149 Z9 0.02655 0.00731 0.01292 0.00753 0.00162 Z7 X8 Y8 Z8 X9 Z7 0.11935 X8 0.00284 0.05165 Y8 0.00133 -0.00075 0.00512 Z8 0.02676 -0.00840 -0.00720 0.30289 X9 -0.00999 0.00405 -0.00597 0.03147 0.37413 Y9 0.00268 0.00200 0.00253 0.00984 -0.04939 Z9 -0.00821 -0.02416 -0.00270 0.00639 0.19665 Y9 Z9 Y9 0.00724 Z9 -0.03282 0.16852 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 65.52996 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 29 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00863 0.00001 -0.00001 -0.00037 -0.00038 0.00825 Y1 -0.00010 0.00027 0.00019 0.00169 0.00188 0.00178 Z1 0.00385 0.00002 0.00005 -0.00006 -0.00001 0.00384 X2 0.00532 0.00136 0.00052 0.00124 0.00175 0.00707 Y2 0.00302 0.00018 0.00008 0.00010 0.00017 0.00319 Z2 2.81917 -0.00007 -0.00015 -0.00053 -0.00068 2.81849 X3 2.51805 0.00011 0.00010 -0.00092 -0.00082 2.51723 Y3 0.00106 -0.00062 -0.00051 -0.00456 -0.00507 -0.00402 Z3 -1.27223 0.00150 0.00055 0.00079 0.00134 -1.27088 X4 -1.12531 0.00010 0.00030 0.00100 0.00131 -1.12400 Y4 -1.63974 -0.00009 -0.00015 -0.00017 -0.00032 -1.64006 Z4 -0.68437 0.00003 0.00019 0.00121 0.00139 -0.68298 X5 -1.11685 -0.00012 -0.00051 -0.00156 -0.00207 -1.11892 Y5 1.64090 -0.00010 0.00012 -0.00080 -0.00068 1.64022 Z5 -0.69522 -0.00002 -0.00021 -0.00102 -0.00123 -0.69645 X6 1.75830 -0.00265 -0.00284 -0.00548 -0.00832 1.74998 Y6 0.23810 -0.00108 -0.00347 -0.02198 -0.02545 0.21265 Z6 3.90120 -0.00138 -0.00121 -0.00178 -0.00299 3.89821 X7 -1.76770 -0.00186 -0.00283 -0.00332 -0.00615 -1.77385 Y7 -0.14826 -0.00010 0.00029 0.00354 0.00382 -0.14444 Z7 3.84998 0.00132 0.00221 0.00272 0.00493 3.85491 X8 2.63676 0.00023 0.00067 -0.00058 0.00009 2.63685 Y8 0.13800 0.00068 0.00124 0.01480 0.01605 0.15405 Z8 -3.31508 -0.00461 -0.00514 -0.01238 -0.01751 -3.33260 X9 4.27588 -0.00077 -0.00203 0.01058 0.00854 4.28442 Y9 -0.23851 0.00126 0.00479 0.03767 0.04246 -0.19604 Z9 -0.19937 -0.00036 -0.00120 0.00888 0.00768 -0.19169 Item Value Threshold Pt 5 Converged? Maximum Force 0.004614 0.000450 NO RMS Force 0.001278 0.000300 NO Maximum Displacement 0.042461 0.001800 NO RMS Displacement 0.011134 0.001200 NO Predicted change in energy=-6.009763D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:41:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004365 0.000943 0.002030 2 2 C 0 0.003743 0.001688 1.491478 3 3 C 0 1.332062 -0.002125 -0.672523 4 4 H 0 -0.594796 -0.867883 -0.361418 5 5 H 0 -0.592105 0.867969 -0.368547 6 6 H 0 0.926048 0.112530 2.062843 7 7 H 0 -0.938682 -0.076432 2.039930 8 8 H 0 1.395359 0.081519 -1.763534 9 9 H 0 2.267219 -0.103742 -0.101440 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004365 0.000943 0.002030 2 6 0 0.003743 0.001688 1.491478 3 6 0 1.332062 -0.002125 -0.672523 4 1 0 -0.594796 -0.867883 -0.361418 5 1 0 -0.592105 0.867969 -0.368547 6 1 0 0.926048 0.112530 2.062843 7 1 0 -0.938682 -0.076432 2.039930 8 1 0 1.395359 0.081519 -1.763534 9 1 0 2.267219 -0.103742 -0.101440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489448 0.000000 3 C 1.489231 2.539163 0.000000 4 H 1.116220 2.132516 2.135206 0.000000 5 H 1.115723 2.136625 2.133514 1.735868 0.000000 6 H 2.260287 1.090592 2.767710 3.025098 2.964309 7 H 2.246856 1.093192 3.538249 2.551690 2.610128 8 H 2.249127 3.540914 1.096042 2.613046 2.552353 9 H 2.267636 2.769807 1.100446 2.973656 3.031716 6 7 8 9 6 H 0.000000 7 H 1.874421 0.000000 8 H 3.855175 4.465315 0.000000 9 H 2.555314 3.855388 1.886007 0.000000 Interatomic angles: C2-C1-C3=116.9574 C2-C1-H4=109.0123 C3-C1-H4=109.2364 C2-H4-C3= 73.0208 C2-C1-H5=109.3615 C3-C1-H5=109.1337 C2-H5-C3= 72.9728 H4-C1-H5=102.108 C2-H4-H5= 66.132 C3-H5-H4= 66.0566 C1-C2-H6=121.5741 C3-C1-H6= 92.8396 C3-C2-H6= 90.2429 H4-C1-H6=123.6543 H4-C2-H6=137.224 H4-C3-H6= 74.9545 H5-C1-H6=118.8463 H5-C2-H6=130.5955 H5-C3-H6= 73.1415 H4-H5-H6= 75.0832 C1-C2-H7=120.1339 C3-C1-H7=141.7162 C3-C2-H7=151.456 H4-C1-H7= 92.4774 H4-C2-H7= 99.4862 C3-H4-H7= 97.6414 H5-C1-H7= 95.9482 H5-C2-H7=103.0211 C3-H5-H7= 95.9502 H5-H4-H7= 72.1762 C1-H7-H6= 65.7993 H6-C2-H7=118.2605 C3-H6-H7= 97.4512 H4-H7-H6= 84.7616 H5-H7-H6= 80.9503 C2-C1-H8=141.7429 C1-C3-H8=120.1459 C2-C3-H8=151.4541 H4-C1-H8= 95.9845 C2-H4-H8= 95.9871 H4-C3-H8=103.1848 H5-C1-H8= 92.4106 C2-H5-H8= 97.6843 H5-C3-H8= 99.3685 H4-H5-H8= 72.2615 H6-C1-H8=117.5009 H6-C3-H8=171.5278 H6-H5-H8= 88.3365 H7-C1-H8=166.608 H7-H4-H8=119.6643 H7-H5-H8=119.751 C2-C1-H9= 92.6405 C1-C3-H9=121.5168 C2-C3-H9= 90.1384 H4-C1-H9=119.003 H4-C2-H9= 73.3904 H4-C3-H9=130.8304 H5-C1-H9=123.6554 H5-C2-H9= 75.0887 H5-C3-H9=136.8976 H5-H4-H9= 75.0426 H6-C1-H9= 68.7135 C2-H6-H9= 89.5148 C3-H9-H6= 89.1809 H4-H9-H6= 65.8358 H5-H6-H9= 66.1506 H7-C1-H9=117.2987 H7-C2-H9=172.0134 H7-H4-H9= 88.1507 H7-H6-H9=120.2157 C1-H8-H9= 65.8315 C2-H9-H8= 97.1987 H8-C3-H9=118.3297 H4-H8-H9= 80.997 H5-H8-H9= 84.7542 H6-H9-H8=119.7011 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.2500913 9.4392118 7.9407700 Leave Link 202 at Mon Mar 23 09:41:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0340496794 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:42:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:42:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:42:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9847 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832134187954 Leave Link 401 at Mon Mar 23 09:42:06 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803001822346 DIIS: error= 5.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803001822346 IErMin= 1 ErrMin= 5.32D-04 ErrMax= 5.32D-04 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 1.94D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=5.51D-03 OVMax= 6.29D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803094421124 Delta-E= -0.000092598777 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803094421124 IErMin= 2 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 1.94D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.282D-01 0.972D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.282D-01 0.972D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.79D-05 MaxDP=1.03D-03 DE=-9.26D-05 OVMax= 1.52D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803098326216 Delta-E= -0.000003905092 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803098326216 IErMin= 3 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 6.38D-06 BMatP= 1.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.339D-01 0.427D+00 0.607D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.339D-01 0.426D+00 0.608D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=4.94D-04 DE=-3.91D-06 OVMax= 5.83D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803100205936 Delta-E= -0.000001879720 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803100205936 IErMin= 4 ErrMin= 2.74D-05 ErrMax= 2.74D-05 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 6.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01-0.400D-02 0.180D+00 0.839D+00 Coeff: -0.148D-01-0.400D-02 0.180D+00 0.839D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.34D-06 MaxDP=2.26D-04 DE=-1.88D-06 OVMax= 2.74D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803127333253 Delta-E= -0.000027127317 Rises=F Damp=F DIIS: error= 8.30D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803127333253 IErMin= 1 ErrMin= 8.30D-06 ErrMax= 8.30D-06 EMaxC= 1.00D-01 BMatC= 4.53D-08 BMatP= 4.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.34D-06 MaxDP=2.26D-04 DE=-2.71D-05 OVMax= 7.23D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803127350077 Delta-E= -0.000000016824 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803127350077 IErMin= 2 ErrMin= 5.98D-06 ErrMax= 5.98D-06 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 4.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D+00 0.658D+00 Coeff: 0.342D+00 0.658D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=2.26D-05 DE=-1.68D-08 OVMax= 2.68D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803127354852 Delta-E= -0.000000004775 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803127354852 IErMin= 3 ErrMin= 2.56D-06 ErrMax= 2.56D-06 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-01 0.242D+00 0.792D+00 Coeff: -0.336D-01 0.242D+00 0.792D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.43D-07 MaxDP=1.11D-05 DE=-4.77D-09 OVMax= 1.60D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803127355823 Delta-E= -0.000000000971 Rises=F Damp=F DIIS: error= 8.48D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803127355823 IErMin= 4 ErrMin= 8.48D-07 ErrMax= 8.48D-07 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 2.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-01 0.284D-02 0.274D+00 0.777D+00 Coeff: -0.530D-01 0.284D-02 0.274D+00 0.777D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=3.98D-06 DE=-9.71D-10 OVMax= 5.39D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803127355935 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803127355935 IErMin= 5 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 7.25D-12 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-02-0.220D-01-0.600D-01 0.191D-01 0.106D+01 Coeff: 0.145D-02-0.220D-01-0.600D-01 0.191D-01 0.106D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.55D-08 MaxDP=1.44D-06 DE=-1.12D-10 OVMax= 1.79D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803127355940 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.26D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803127355940 IErMin= 6 ErrMin= 6.26D-08 ErrMax= 6.26D-08 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 7.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.927D-02-0.336D-01-0.144D-01 0.453D+00 0.602D+00 Coeff: 0.212D-02-0.927D-02-0.336D-01-0.144D-01 0.453D+00 0.602D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.31D-09 MaxDP=1.58D-07 DE=-4.75D-12 OVMax= 2.27D-07 SCF Done: E(UB+HF-LYP) = -117.803127356 A.U. after 10 cycles Convg = 0.8309D-08 -V/T = 2.0086 S**2 = 0.9847 KE= 1.167944927754D+02 PE=-4.101893798160D+02 EE= 1.065577100052D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0527 Leave Link 502 at Mon Mar 23 09:42:22 2009, MaxMem= 157286400 cpu: 15.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:42:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:42:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:42:32 2009, MaxMem= 157286400 cpu: 4.9 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.31841555D-01 4.07335085D-03-7.95042593D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083567 -0.000537951 0.000080130 2 6 -0.001981161 -0.000163271 0.000106289 3 6 0.004734099 0.000125386 -0.000214839 4 1 -0.000056193 0.000056868 0.000012752 5 1 -0.000033284 0.000215606 -0.000066562 6 1 0.001322785 0.000262610 0.000593733 7 1 0.000619570 0.000004017 -0.000585106 8 1 -0.000140277 -0.000260491 0.002751668 9 1 -0.004381972 0.000297227 -0.002678064 ------------------------------------------------------------------- Cartesian Forces: Max 0.004734099 RMS 0.001537394 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000084( 1) -0.000538( 10) 0.000080( 19) 2 C -0.001981( 2) -0.000163( 11) 0.000106( 20) 3 C 0.004734( 3) 0.000125( 12) -0.000215( 21) 4 H -0.000056( 4) 0.000057( 13) 0.000013( 22) 5 H -0.000033( 5) 0.000216( 14) -0.000067( 23) 6 H 0.001323( 6) 0.000263( 15) 0.000594( 24) 7 H 0.000620( 7) 0.000004( 16) -0.000585( 25) 8 H -0.000140( 8) -0.000260( 17) 0.002752( 26) 9 H -0.004382( 9) 0.000297( 18) -0.002678( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.004734099 RMS 0.001537394 Leave Link 716 at Mon Mar 23 09:42:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 5 Step number 5 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48029 Y1 0.00043 0.41880 Z1 -0.00789 0.00030 0.48834 X2 -0.07793 0.00325 -0.00192 0.60603 Y2 -0.00145 -0.03487 0.00000 0.02940 0.04456 Z2 0.00825 -0.00084 -0.23838 0.01480 0.00590 X3 -0.20303 0.00290 0.07048 0.03340 0.00594 Y3 0.00123 -0.03787 -0.00005 -0.02779 -0.00344 Z3 0.06076 0.00653 -0.11584 0.04090 0.01483 X4 -0.09967 -0.10238 -0.03705 0.00047 -0.00047 Y4 -0.09761 -0.17606 -0.05989 0.00136 0.00245 Z4 -0.03703 -0.06264 -0.06191 -0.01681 -0.01879 X5 -0.09984 0.10265 -0.03645 -0.00097 0.00119 Y5 0.09766 -0.17578 0.05921 -0.00112 0.00180 Z5 -0.03712 0.06277 -0.06161 -0.01726 0.01931 X6 0.00363 -0.00362 0.00331 -0.26748 -0.02389 Y6 0.00072 0.00484 0.00035 -0.02873 -0.00894 Z6 -0.02153 -0.00115 -0.00712 -0.12848 -0.01188 X7 0.00363 -0.00030 -0.00343 -0.25275 -0.00458 Y7 0.00041 -0.00351 -0.00030 -0.00288 -0.00676 Z7 0.02590 0.00188 -0.00655 0.11156 0.00495 X8 0.00324 0.00186 0.02734 -0.00603 0.00108 Y8 0.00042 -0.00104 -0.00031 0.01071 0.00191 Z8 -0.00536 -0.00209 -0.00319 0.01696 -0.00961 X9 -0.01032 -0.00478 -0.01439 -0.03474 -0.00722 Y9 -0.00180 0.00549 0.00070 0.01580 0.00328 Z9 0.01402 -0.00477 0.00625 -0.01974 -0.00470 Z2 X3 Y3 Z3 X4 Z2 0.55411 X3 0.01875 0.67843 Y3 0.00417 -0.04840 0.05293 Z3 -0.00351 0.10549 -0.05382 0.65772 X4 -0.00341 -0.02254 -0.01708 -0.00512 0.11660 Y4 -0.00174 -0.00125 0.00329 0.00197 0.10776 Z4 -0.01810 0.00831 0.00801 0.00486 0.04204 X5 -0.00579 -0.02298 0.01682 -0.00686 0.00719 Y5 0.00442 0.00056 0.00291 -0.00256 0.01175 Z5 -0.01949 0.00776 -0.00811 0.00408 0.00279 X6 -0.12939 -0.02698 0.01153 -0.01496 -0.00033 Y6 -0.01256 -0.00526 0.00111 -0.01126 -0.00028 Z6 -0.13524 -0.02108 0.00634 -0.00958 -0.00085 X7 0.11407 -0.00775 0.01572 0.01080 0.00038 Y7 0.00610 -0.00271 0.00390 -0.00816 0.00040 Z7 -0.12335 -0.00008 -0.00958 -0.01389 -0.00011 X8 -0.00404 -0.05707 -0.00212 0.00582 0.00095 Y8 -0.00187 0.00286 -0.01149 0.01863 0.00082 Z8 -0.01612 0.00515 0.02080 -0.35334 0.00024 X9 -0.01324 -0.37147 0.05010 -0.19683 -0.00304 Y9 -0.00359 0.04537 -0.01134 0.03385 -0.00051 Z9 0.00007 -0.19478 0.03223 -0.17050 0.00145 Y4 Z4 X5 Y5 Z5 Y4 0.19882 Z4 0.06602 0.07377 X5 -0.01177 0.00280 0.11686 Y5 -0.02678 0.00715 -0.10808 0.19894 Z5 -0.00722 0.00434 0.04221 -0.06619 0.07387 X6 0.00120 0.00008 0.00067 -0.00067 0.00026 Y6 -0.00115 -0.00055 -0.00032 -0.00106 0.00019 Z6 0.00049 -0.00346 0.00045 -0.00137 -0.00281 X7 -0.00024 0.00043 0.00066 -0.00016 0.00063 Y7 0.00074 0.00067 -0.00056 0.00120 -0.00082 Z7 -0.00062 0.00088 0.00062 -0.00075 0.00140 X8 -0.00064 -0.00033 0.00144 -0.00066 0.00012 Y8 0.00054 0.00005 -0.00120 0.00073 -0.00029 Z8 0.00007 0.00037 0.00176 -0.00126 0.00127 X9 0.00119 0.00049 -0.00303 0.00073 0.00061 Y9 -0.00186 0.00008 0.00126 -0.00196 0.00037 Z9 0.00092 -0.00075 0.00126 0.00134 -0.00105 X6 Y6 Z6 X7 Y7 X6 0.27895 Y6 0.02928 0.00464 Z6 0.13921 0.01514 0.13562 X7 -0.01690 -0.00079 0.01228 0.26426 Y7 -0.00351 0.00227 -0.00215 0.00601 0.00405 Z7 -0.01440 -0.00242 0.01103 -0.12270 -0.00322 X8 -0.00179 -0.00146 0.00184 0.00268 -0.00010 Y8 -0.00157 -0.00090 -0.00213 -0.00881 0.00036 Z8 -0.00204 0.00592 0.00332 -0.01363 0.00645 X9 0.03024 0.00684 0.01817 0.00578 0.00293 Y9 -0.00875 -0.00082 -0.00328 -0.00684 -0.00226 Z9 0.01793 0.00521 0.00823 0.00155 0.00143 Z7 X8 Y8 Z8 X9 Z7 0.12290 X8 0.00335 0.05172 Y8 0.00381 -0.00040 0.00642 Z8 0.01173 -0.01051 -0.01735 0.36621 X9 -0.00412 0.00486 -0.00282 0.00742 0.38172 Y9 0.00596 0.00244 0.00346 -0.00293 -0.04697 Z9 -0.00416 -0.02360 -0.00052 -0.01025 0.20190 Y9 Z9 Y9 0.00600 Z9 -0.03114 0.17216 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 160.50761 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 68 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00825 0.00002 0.00013 0.00015 0.00027 0.00852 Y1 0.00178 -0.00023 -0.00092 0.00000 -0.00092 0.00086 Z1 0.00384 0.00004 -0.00003 0.00013 0.00010 0.00393 X2 0.00707 -0.00080 -0.00051 -0.00013 -0.00064 0.00643 Y2 0.00319 -0.00005 -0.00009 0.00018 0.00009 0.00328 Z2 2.81849 0.00003 0.00041 -0.00015 0.00026 2.81874 X3 2.51723 0.00108 0.00112 -0.00008 0.00104 2.51827 Y3 -0.00402 0.00041 0.00212 0.00066 0.00278 -0.00124 Z3 -1.27088 -0.00040 -0.00002 -0.00009 -0.00011 -1.27100 X4 -1.12400 -0.00005 -0.00080 0.00067 -0.00012 -1.12412 Y4 -1.64006 0.00005 0.00025 -0.00040 -0.00015 -1.64021 Z4 -0.68298 -0.00001 -0.00062 0.00004 -0.00058 -0.68356 X5 -1.11892 0.00002 0.00080 -0.00044 0.00036 -1.11855 Y5 1.64022 0.00015 0.00088 -0.00057 0.00031 1.64054 Z5 -0.69645 -0.00001 0.00030 0.00023 0.00052 -0.69593 X6 1.74998 0.00153 0.00319 -0.00065 0.00254 1.75252 Y6 0.21265 0.00058 0.01238 -0.00247 0.00991 0.22256 Z6 3.89821 0.00080 0.00010 0.00084 0.00095 3.89915 X7 -1.77385 0.00103 0.00035 0.00102 0.00137 -1.77249 Y7 -0.14444 -0.00002 -0.00207 0.00001 -0.00207 -0.14650 Z7 3.85491 -0.00070 -0.00193 0.00112 -0.00081 3.85410 X8 2.63685 -0.00007 -0.00063 0.00121 0.00058 2.63743 Y8 0.15405 -0.00067 -0.00613 -0.00443 -0.01056 0.14349 Z8 -3.33260 0.00332 0.00571 0.00047 0.00618 -3.32642 X9 4.28442 -0.00351 -0.01167 -0.00104 -0.01272 4.27171 Y9 -0.19604 -0.00051 -0.01850 -0.00221 -0.02071 -0.21675 Z9 -0.19169 -0.00225 -0.00775 -0.00135 -0.00910 -0.20080 Item Value Threshold Pt 5 Converged? Maximum Force 0.003506 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.020707 0.001800 NO RMS Displacement 0.005922 0.001200 NO Predicted change in energy=-6.058852D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:42:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004511 0.000456 0.002082 2 2 C 0 0.003402 0.001737 1.491614 3 3 C 0 1.332612 -0.000654 -0.672583 4 4 H 0 -0.594861 -0.867960 -0.361725 5 5 H 0 -0.591913 0.868134 -0.368270 6 6 H 0 0.927394 0.117774 2.063343 7 7 H 0 -0.937960 -0.077525 2.039502 8 8 H 0 1.395667 0.075931 -1.760266 9 9 H 0 2.260489 -0.114700 -0.106256 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004511 0.000456 0.002082 2 6 0 0.003402 0.001737 1.491614 3 6 0 1.332612 -0.000654 -0.672583 4 1 0 -0.594861 -0.867960 -0.361725 5 1 0 -0.591913 0.868134 -0.368270 6 1 0 0.927394 0.117774 2.063343 7 1 0 -0.937960 -0.077525 2.039502 8 1 0 1.395667 0.075931 -1.760266 9 1 0 2.260489 -0.114700 -0.106256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489533 0.000000 3 C 1.489640 2.539794 0.000000 4 H 1.116131 2.132875 2.136353 0.000000 5 H 1.116130 2.136402 2.133353 1.736110 0.000000 6 H 2.261477 1.092749 2.768307 3.028182 2.963794 7 H 2.246200 1.092075 3.537911 2.551156 2.609863 8 H 2.246527 3.538167 1.092197 2.609415 2.552590 9 H 2.261512 2.767885 1.093018 2.964066 3.028335 6 7 8 9 6 H 0.000000 7 H 1.875701 0.000000 8 H 3.852404 4.461794 0.000000 9 H 2.557020 3.851719 1.876167 0.000000 Interatomic angles: C2-C1-C3=116.9729 C2-C1-H4=109.0397 C3-C1-H4=109.3033 C2-H4-C3= 73.012 C2-C1-H5=109.3144 C3-C1-H5=109.0697 C2-H5-C3= 73.0015 H4-C1-H5=102.1075 C2-H4-H5= 66.1117 C3-H5-H4= 66.0984 C1-C2-H6=121.5112 C3-C1-H6= 92.8093 C3-C2-H6= 90.1948 H4-C1-H6=123.8214 H4-C2-H6=137.3164 H4-C3-H6= 75.0186 H5-C1-H6=118.6972 H5-C2-H6=130.394 H5-C3-H6= 73.1152 H4-H5-H6= 75.203 C1-C2-H7=120.1505 C3-C1-H7=141.7083 C3-C2-H7=151.4693 H4-C1-H7= 92.4831 H4-C2-H7= 99.4718 C3-H4-H7= 97.6147 H5-C1-H7= 95.9553 H5-C2-H7=103.0615 C3-H5-H7= 95.9496 H5-H4-H7= 72.1784 C1-H7-H6= 65.8356 H6-C2-H7=118.3003 C3-H6-H7= 97.386 H4-H7-H6= 84.8639 H5-H7-H6= 80.9172 C2-C1-H8=141.7122 C1-C3-H8=120.1624 C2-C3-H8=151.4909 H4-C1-H8= 95.9107 C2-H4-H8= 95.984 H4-C3-H8=103.03 H5-C1-H8= 92.5497 C2-H5-H8= 97.58 H5-C3-H8= 99.531 H4-H5-H8= 72.1231 H6-C1-H8=117.4241 H6-C3-H8=171.7571 H6-H5-H8= 88.2625 H7-C1-H8=166.5453 H7-H4-H8=119.6683 H7-H5-H8=119.5966 C2-C1-H9= 92.7909 C1-C3-H9=121.4846 C2-C3-H9= 90.1646 H4-C1-H9=118.7155 H4-C2-H9= 73.139 H4-C3-H9=130.4029 H5-C1-H9=123.8313 H5-C2-H9= 75.0319 H5-C3-H9=137.2563 H5-H4-H9= 75.2004 H6-C1-H9= 68.8516 C2-H6-H9= 89.2694 C3-H9-H6= 89.2874 H4-H9-H6= 66.0468 H5-H6-H9= 66.0549 H7-C1-H9=117.4028 H7-C2-H9=171.685 H7-H4-H9= 88.2633 H7-H6-H9=119.8823 C1-H8-H9= 65.823 C2-H9-H8= 97.3987 H8-C3-H9=118.3135 H4-H8-H9= 80.931 H5-H8-H9= 84.8191 H6-H9-H8=119.8985 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3003593 9.4377623 7.9427291 Leave Link 202 at Mon Mar 23 09:42:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0621807626 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:42:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:42:40 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:42:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9848 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832753098606 Leave Link 401 at Mon Mar 23 09:42:43 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803128679224 DIIS: error= 3.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803128679224 IErMin= 1 ErrMin= 3.07D-04 ErrMax= 3.07D-04 EMaxC= 1.00D-01 BMatC= 6.08D-05 BMatP= 6.08D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=2.91D-03 OVMax= 3.38D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803155363652 Delta-E= -0.000026684428 Rises=F Damp=F DIIS: error= 8.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803155363652 IErMin= 2 ErrMin= 8.63D-05 ErrMax= 8.63D-05 EMaxC= 1.00D-01 BMatC= 4.64D-06 BMatP= 6.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.736D-01 0.926D+00 Coeff: 0.736D-01 0.926D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=7.93D-04 DE=-2.67D-05 OVMax= 9.19D-04 Cycle 3 Pass 0 IDiag 1: E= -117.803156468203 Delta-E= -0.000001104551 Rises=F Damp=F DIIS: error= 8.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803156468203 IErMin= 3 ErrMin= 8.11D-05 ErrMax= 8.11D-05 EMaxC= 1.00D-01 BMatC= 3.23D-06 BMatP= 4.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-01 0.452D+00 0.574D+00 Coeff: -0.257D-01 0.452D+00 0.574D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=3.34D-04 DE=-1.10D-06 OVMax= 3.57D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803157395769 Delta-E= -0.000000927566 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803157395769 IErMin= 4 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 9.62D-08 BMatP= 3.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01-0.284D-02 0.110D+00 0.906D+00 Coeff: -0.140D-01-0.284D-02 0.110D+00 0.906D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=1.38D-04 DE=-9.28D-07 OVMax= 1.59D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803184975933 Delta-E= -0.000027580164 Rises=F Damp=F DIIS: error= 6.70D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803184975933 IErMin= 1 ErrMin= 6.70D-06 ErrMax= 6.70D-06 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 2.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=1.38D-04 DE=-2.76D-05 OVMax= 5.44D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803184983610 Delta-E= -0.000000007677 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803184983610 IErMin= 2 ErrMin= 3.27D-06 ErrMax= 3.27D-06 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 2.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D+00 0.749D+00 Coeff: 0.251D+00 0.749D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.36D-07 MaxDP=1.71D-05 DE=-7.68D-09 OVMax= 1.64D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803184984749 Delta-E= -0.000000001139 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803184984749 IErMin= 3 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 5.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-01 0.342D+00 0.679D+00 Coeff: -0.213D-01 0.342D+00 0.679D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=7.40D-06 DE=-1.14D-09 OVMax= 8.72D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803184985225 Delta-E= -0.000000000475 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803184985225 IErMin= 4 ErrMin= 2.98D-07 ErrMax= 2.98D-07 EMaxC= 1.00D-01 BMatC= 6.13D-11 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-01 0.414D-01 0.195D+00 0.788D+00 Coeff: -0.238D-01 0.414D-01 0.195D+00 0.788D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.32D-08 MaxDP=2.00D-06 DE=-4.75D-10 OVMax= 2.46D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803184985249 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 8.01D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803184985249 IErMin= 5 ErrMin= 8.01D-08 ErrMax= 8.01D-08 EMaxC= 1.00D-01 BMatC= 4.01D-12 BMatP= 6.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-04-0.327D-01-0.548D-01 0.574D-01 0.103D+01 Coeff: -0.453D-04-0.327D-01-0.548D-01 0.574D-01 0.103D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.94D-08 MaxDP=1.19D-06 DE=-2.41D-11 OVMax= 1.35D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803184985251 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.19D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803184985251 IErMin= 6 ErrMin= 6.19D-08 ErrMax= 6.19D-08 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 4.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-02-0.204D-01-0.460D-01-0.419D-01 0.527D+00 0.579D+00 Coeff: 0.229D-02-0.204D-01-0.460D-01-0.419D-01 0.527D+00 0.579D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.02D-09 MaxDP=1.56D-07 DE=-1.96D-12 OVMax= 2.55D-07 SCF Done: E(UB+HF-LYP) = -117.803184985 A.U. after 10 cycles Convg = 0.9019D-08 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168065633037D+02 PE=-4.102541687769D+02 EE= 1.065822397253D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0524 Leave Link 502 at Mon Mar 23 09:43:00 2009, MaxMem= 157286400 cpu: 15.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:43:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:43:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:43:09 2009, MaxMem= 157286400 cpu: 4.9 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.31090665D-01-2.56935027D-04-8.04444181D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081406 -0.000065609 -0.000125810 2 6 0.000010879 0.000008818 0.000340382 3 6 0.000401483 0.000002155 -0.000059873 4 1 -0.000019917 0.000010321 0.000001164 5 1 0.000012521 0.000009944 -0.000018425 6 1 0.000035146 0.000107857 -0.000099462 7 1 0.000005946 -0.000055493 -0.000173525 8 1 -0.000154701 0.000066668 0.000171020 9 1 -0.000209952 -0.000084661 -0.000035471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401483 RMS 0.000132611 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000081( 1) -0.000066( 10) -0.000126( 19) 2 C 0.000011( 2) 0.000009( 11) 0.000340( 20) 3 C 0.000401( 3) 0.000002( 12) -0.000060( 21) 4 H -0.000020( 4) 0.000010( 13) 0.000001( 22) 5 H 0.000013( 5) 0.000010( 14) -0.000018( 23) 6 H 0.000035( 6) 0.000108( 15) -0.000099( 24) 7 H 0.000006( 7) -0.000055( 16) -0.000174( 25) 8 H -0.000155( 8) 0.000067( 17) 0.000171( 26) 9 H -0.000210( 9) -0.000085( 18) -0.000035( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000401483 RMS 0.000132611 Leave Link 716 at Mon Mar 23 09:43:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 5 Step number 6 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48029 Y1 0.00037 0.41986 Z1 -0.00786 -0.00001 0.48839 X2 -0.07823 0.00734 -0.00301 0.62153 Y2 -0.00148 -0.03448 -0.00012 0.03090 0.04470 Z2 0.00824 0.00015 -0.23880 0.01892 0.00626 X3 -0.20195 0.00071 0.06904 0.03024 0.00509 Y3 0.00118 -0.03912 0.00059 -0.03331 -0.00390 Z3 0.06091 0.00944 -0.11741 0.05394 0.01588 X4 -0.09967 -0.10230 -0.03707 0.00076 -0.00044 Y4 -0.09760 -0.17615 -0.05987 0.00098 0.00241 Z4 -0.03702 -0.06265 -0.06191 -0.01683 -0.01880 X5 -0.09985 0.10272 -0.03646 -0.00072 0.00122 Y5 0.09769 -0.17619 0.05932 -0.00265 0.00165 Z5 -0.03713 0.06286 -0.06163 -0.01692 0.01934 X6 0.00378 -0.00681 0.00433 -0.28003 -0.02506 Y6 0.00073 0.00433 0.00054 -0.03082 -0.00912 Z6 -0.02144 -0.00288 -0.00656 -0.13525 -0.01251 X7 0.00376 -0.00101 -0.00341 -0.25502 -0.00484 Y7 0.00042 -0.00360 -0.00029 -0.00320 -0.00679 Z7 0.02582 0.00247 -0.00663 0.11360 0.00516 X8 0.00324 0.00177 0.02738 -0.00638 0.00105 Y8 0.00037 -0.00037 -0.00049 0.01329 0.00216 Z8 -0.00489 -0.00611 -0.00249 0.00266 -0.01109 X9 -0.01137 -0.00278 -0.01294 -0.03216 -0.00645 Y9 -0.00168 0.00573 0.00033 0.01746 0.00336 Z9 0.01337 -0.00328 0.00704 -0.01710 -0.00413 Z2 X3 Y3 Z3 X4 Z2 0.55464 X3 0.01040 0.57921 Y3 0.00383 -0.03235 0.05267 Z3 -0.00295 0.06416 -0.05269 0.65371 X4 -0.00333 -0.02262 -0.01718 -0.00488 0.11661 Y4 -0.00184 -0.00113 0.00342 0.00167 0.10775 Z4 -0.01813 0.00811 0.00805 0.00475 0.04204 X5 -0.00570 -0.02268 0.01668 -0.00651 0.00719 Y5 0.00400 0.00063 0.00349 -0.00393 0.01172 Z5 -0.01939 0.00779 -0.00825 0.00441 0.00280 X6 -0.13210 -0.01617 0.01477 -0.02232 -0.00056 Y6 -0.01290 -0.00195 0.00142 -0.01190 -0.00032 Z6 -0.13670 -0.01522 0.00808 -0.01354 -0.00097 X7 0.11285 -0.01548 0.01775 0.00572 0.00033 Y7 0.00598 -0.00311 0.00409 -0.00861 0.00039 Z7 -0.12252 0.00329 -0.01087 -0.01070 -0.00007 X8 -0.00407 -0.05622 -0.00211 0.00583 0.00094 Y8 -0.00120 0.00223 -0.01240 0.02076 0.00087 Z8 -0.02133 -0.01081 0.02872 -0.37268 -0.00003 X9 -0.00521 -0.27433 0.03458 -0.15684 -0.00297 Y9 -0.00429 0.02989 -0.00967 0.02938 -0.00049 Z9 0.00517 -0.13676 0.02254 -0.14560 0.00151 Y4 Z4 X5 Y5 Z5 Y4 0.19883 Z4 0.06602 0.07377 X5 -0.01178 0.00280 0.11686 Y5 -0.02674 0.00715 -0.10810 0.19909 Z5 -0.00723 0.00434 0.04221 -0.06622 0.07388 X6 0.00150 0.00012 0.00044 0.00059 -0.00003 Y6 -0.00110 -0.00054 -0.00036 -0.00085 0.00014 Z6 0.00066 -0.00344 0.00033 -0.00069 -0.00297 X7 -0.00018 0.00041 0.00065 0.00004 0.00059 Y7 0.00075 0.00067 -0.00056 0.00123 -0.00083 Z7 -0.00067 0.00089 0.00064 -0.00095 0.00144 X8 -0.00063 -0.00033 0.00143 -0.00063 0.00012 Y8 0.00048 0.00004 -0.00116 0.00048 -0.00023 Z8 0.00042 0.00035 0.00160 0.00010 0.00097 X9 0.00109 0.00069 -0.00333 0.00070 0.00057 Y9 -0.00189 0.00005 0.00134 -0.00216 0.00042 Z9 0.00084 -0.00063 0.00109 0.00122 -0.00105 X6 Y6 Z6 X7 Y7 X6 0.28842 Y6 0.03073 0.00484 Z6 0.14431 0.01592 0.13837 X7 -0.01438 -0.00024 0.01363 0.26392 Y7 -0.00321 0.00233 -0.00199 0.00602 0.00406 Z7 -0.01636 -0.00280 0.00997 -0.12269 -0.00325 X8 -0.00158 -0.00143 0.00196 0.00279 -0.00009 Y8 -0.00365 -0.00124 -0.00325 -0.00920 0.00031 Z8 0.01110 0.00839 0.01041 -0.01308 0.00666 X9 0.02007 0.00368 0.01265 0.01342 0.00334 Y9 -0.00884 -0.00060 -0.00333 -0.00833 -0.00237 Z9 0.01095 0.00316 0.00444 0.00597 0.00165 Z7 X8 Y8 Z8 X9 Z7 0.12302 X8 0.00327 0.05172 Y8 0.00415 -0.00046 0.00685 Z8 0.01057 -0.01004 -0.01975 0.37584 X9 -0.00749 0.00405 -0.00228 0.02350 0.28663 Y9 0.00675 0.00252 0.00372 -0.00733 -0.03188 Z9 -0.00604 -0.02411 -0.00002 -0.00162 0.14507 Y9 Z9 Y9 0.00388 Z9 -0.02198 0.13827 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 90.67172 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 29 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00852 -0.00002 0.00001 -0.00006 -0.00005 0.00847 Y1 0.00086 -0.00002 -0.00004 -0.00007 -0.00011 0.00075 Z1 0.00393 -0.00004 0.00000 -0.00012 -0.00011 0.00382 X2 0.00643 -0.00001 -0.00004 0.00006 0.00002 0.00645 Y2 0.00328 0.00000 0.00000 0.00013 0.00013 0.00341 Z2 2.81874 0.00009 0.00001 0.00011 0.00012 2.81886 X3 2.51827 0.00008 0.00001 0.00003 0.00004 2.51832 Y3 -0.00124 0.00001 0.00013 -0.00013 0.00000 -0.00124 Z3 -1.27100 -0.00005 -0.00003 0.00002 -0.00001 -1.27101 X4 -1.12412 -0.00002 0.00000 -0.00036 -0.00036 -1.12448 Y4 -1.64021 0.00001 -0.00001 0.00006 0.00005 -1.64016 Z4 -0.68356 0.00000 -0.00003 0.00007 0.00004 -0.68352 X5 -1.11855 0.00002 0.00003 0.00047 0.00050 -1.11806 Y5 1.64054 0.00000 -0.00001 -0.00001 -0.00002 1.64051 Z5 -0.69593 -0.00001 0.00003 -0.00030 -0.00026 -0.69619 X6 1.75252 0.00005 0.00015 -0.00034 -0.00019 1.75233 Y6 0.22256 0.00011 0.00044 0.00519 0.00564 0.22820 Z6 3.89915 -0.00008 0.00010 -0.00052 -0.00043 3.89873 X7 -1.77249 0.00004 0.00017 0.00015 0.00032 -1.77217 Y7 -0.14650 -0.00005 -0.00008 -0.00386 -0.00394 -0.15044 Z7 3.85410 -0.00018 -0.00006 -0.00107 -0.00113 3.85297 X8 2.63743 -0.00015 0.00004 -0.00112 -0.00107 2.63636 Y8 0.14349 0.00006 -0.00049 0.00475 0.00426 0.14775 Z8 -3.32642 0.00021 0.00039 0.00068 0.00107 -3.32535 X9 4.27171 -0.00008 -0.00019 0.00088 0.00069 4.27240 Y9 -0.21675 -0.00009 -0.00096 -0.00520 -0.00616 -0.22291 Z9 -0.20080 0.00004 -0.00020 0.00091 0.00072 -0.20008 Item Value Threshold Pt 5 Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.006160 0.001800 NO RMS Displacement 0.002007 0.001200 NO Predicted change in energy=-8.426955D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:43:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004484 0.000397 0.002023 2 2 C 0 0.003411 0.001805 1.491678 3 3 C 0 1.332635 -0.000655 -0.672590 4 4 H 0 -0.595051 -0.867935 -0.361702 5 5 H 0 -0.591649 0.868123 -0.368409 6 6 H 0 0.927293 0.120756 2.063117 7 7 H 0 -0.937793 -0.079610 2.038903 8 8 H 0 1.395099 0.078186 -1.759699 9 9 H 0 2.260854 -0.117959 -0.105877 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004484 0.000397 0.002023 2 6 0 0.003411 0.001805 1.491678 3 6 0 1.332635 -0.000655 -0.672590 4 1 0 -0.595051 -0.867935 -0.361702 5 1 0 -0.591649 0.868123 -0.368409 6 1 0 0.927293 0.120756 2.063117 7 1 0 -0.937793 -0.079610 2.038903 8 1 0 1.395099 0.078186 -1.759699 9 1 0 2.260854 -0.117959 -0.105877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489656 0.000000 3 C 1.489661 2.539862 0.000000 4 H 1.116126 2.132984 2.136539 0.000000 5 H 1.116039 2.136476 2.133113 1.736074 0.000000 6 H 2.261454 1.092817 2.768237 3.028991 2.962780 7 H 2.245699 1.091764 3.537410 2.549869 2.610204 8 H 2.245780 3.537525 1.091753 2.609644 2.550854 9 H 2.262047 2.768136 1.093853 2.963799 3.029531 6 7 8 9 6 H 0.000000 7 H 1.875974 0.000000 8 H 3.851569 4.460567 0.000000 9 H 2.557324 3.851350 1.877001 0.000000 Interatomic angles: C2-C1-C3=116.9688 C2-C1-H4=109.0401 C3-C1-H4=109.3167 C2-H4-C3= 73.0084 C2-C1-H5=109.3172 C3-C1-H5=109.0549 C2-H5-C3= 73.0071 H4-C1-H5=102.1107 C2-H4-H5= 66.1123 C3-H5-H4= 66.1114 C1-C2-H6=121.4933 C3-C1-H6= 92.8063 C3-C2-H6= 90.1857 H4-C1-H6=123.8905 H4-C2-H6=137.3871 H4-C3-H6= 75.0421 H5-C1-H6=118.6263 H5-C2-H6=130.2849 H5-C3-H6= 73.0895 H4-H5-H6= 75.261 C1-C2-H7=120.1178 C3-C1-H7=141.7047 C3-C2-H7=151.427 H4-C1-H7= 92.4344 H4-C2-H7= 99.3948 C3-H4-H7= 97.6297 H5-C1-H7= 96.0057 H5-C2-H7=103.0917 C3-H5-H7= 95.9272 H5-H4-H7= 72.2262 C1-H7-H6= 65.842 H6-C2-H7=118.3495 C3-H6-H7= 97.3619 H4-H7-H6= 84.9248 H5-H7-H6= 80.8675 C2-C1-H8=141.7088 C1-C3-H8=120.1256 C2-C3-H8=151.4462 H4-C1-H8= 95.965 C2-H4-H8= 95.9511 H4-C3-H8=103.0515 H5-C1-H8= 92.4901 C2-H5-H8= 97.6061 H5-C3-H8= 99.4504 H4-H5-H8= 72.1793 H6-C1-H8=117.4154 H6-C3-H8=171.5936 H6-H5-H8= 88.2927 H7-C1-H8=166.5481 H7-H4-H8=119.6543 H7-H5-H8=119.5954 C2-C1-H9= 92.7781 C1-C3-H9=121.4683 C2-C3-H9= 90.1564 H4-C1-H9=118.6565 H4-C2-H9= 73.1241 H4-C3-H9=130.2939 H5-C1-H9=123.894 H5-C2-H9= 75.0616 H5-C3-H9=137.3327 H5-H4-H9= 75.2503 H6-C1-H9= 68.8521 C2-H6-H9= 89.2662 C3-H9-H6= 89.2494 H4-H9-H6= 66.0679 H5-H6-H9= 66.0976 H7-C1-H9=117.3832 H7-C2-H9=171.5297 H7-H4-H9= 88.2824 H7-H6-H9=119.8363 C1-H8-H9= 65.8456 C2-H9-H8= 97.3443 H8-C3-H9=118.3644 H4-H8-H9= 80.9009 H5-H8-H9= 84.8959 H6-H9-H8=119.8034 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.2883531 9.4382444 7.9430779 Leave Link 202 at Mon Mar 23 09:43:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0612487861 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:43:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:43:18 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:43:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9848 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832738016664 Leave Link 401 at Mon Mar 23 09:43:21 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803156117371 DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803156117371 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 4.30D-06 BMatP= 4.30D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=6.74D-04 OVMax= 8.25D-04 Cycle 2 Pass 0 IDiag 1: E= -117.803158741841 Delta-E= -0.000002624470 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803158741841 IErMin= 2 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 4.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-01 0.109D+01 Coeff: -0.871D-01 0.109D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=1.05D-04 DE=-2.62D-06 OVMax= 2.16D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -117.803186344163 Delta-E= -0.000027602322 Rises=F Damp=F DIIS: error= 7.48D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803186344163 IErMin= 1 ErrMin= 7.48D-06 ErrMax= 7.48D-06 EMaxC= 1.00D-01 BMatC= 3.84D-08 BMatP= 3.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=1.05D-04 DE=-2.76D-05 OVMax= 6.64D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803186356978 Delta-E= -0.000000012815 Rises=F Damp=F DIIS: error= 5.96D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803186356978 IErMin= 2 ErrMin= 5.96D-06 ErrMax= 5.96D-06 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 3.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D+00 0.614D+00 Coeff: 0.386D+00 0.614D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=2.69D-05 DE=-1.28D-08 OVMax= 2.78D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803186362163 Delta-E= -0.000000005185 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803186362163 IErMin= 3 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-01 0.207D+00 0.838D+00 Coeff: -0.448D-01 0.207D+00 0.838D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.80D-07 MaxDP=8.77D-06 DE=-5.19D-09 OVMax= 1.14D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803186362968 Delta-E= -0.000000000804 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803186362968 IErMin= 4 ErrMin= 4.84D-07 ErrMax= 4.84D-07 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 2.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-01 0.680D-02 0.233D+00 0.803D+00 Coeff: -0.433D-01 0.680D-02 0.233D+00 0.803D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=1.98D-06 DE=-8.04D-10 OVMax= 3.62D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803186363033 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803186363033 IErMin= 5 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-02-0.216D-01-0.529D-01 0.130D+00 0.947D+00 Coeff: -0.251D-02-0.216D-01-0.529D-01 0.130D+00 0.947D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=7.87D-07 DE=-6.54D-11 OVMax= 1.33D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803186363038 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 8.92D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803186363038 IErMin= 6 ErrMin= 8.92D-08 ErrMax= 8.92D-08 EMaxC= 1.00D-01 BMatC= 3.73D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-02-0.115D-01-0.470D-01-0.298D-02 0.482D+00 0.577D+00 Coeff: 0.258D-02-0.115D-01-0.470D-01-0.298D-02 0.482D+00 0.577D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=2.32D-07 DE=-5.09D-12 OVMax= 2.80D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803186363039 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.11D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803186363039 IErMin= 7 ErrMin= 9.11D-09 ErrMax= 9.11D-09 EMaxC= 1.00D-01 BMatC= 3.65D-14 BMatP= 3.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-03-0.170D-02-0.836D-02-0.533D-02 0.724D-01 0.120D+00 Coeff-Com: 0.823D+00 Coeff: 0.658D-03-0.170D-02-0.836D-02-0.533D-02 0.724D-01 0.120D+00 Coeff: 0.823D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.83D-09 MaxDP=4.44D-08 DE=-8.81D-13 OVMax= 4.66D-08 SCF Done: E(UB+HF-LYP) = -117.803186363 A.U. after 9 cycles Convg = 0.1833D-08 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168063414811D+02 PE=-4.102523206551D+02 EE= 1.065815440249D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0524 Leave Link 502 at Mon Mar 23 09:43:38 2009, MaxMem= 157286400 cpu: 15.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:43:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:43:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:43:48 2009, MaxMem= 157286400 cpu: 4.9 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.31321727D-01-2.58724983D-04-8.05832402D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018679 -0.000076303 -0.000029673 2 6 0.000192572 0.000016561 0.000120477 3 6 0.000751790 -0.000090403 0.000530164 4 1 -0.000008244 0.000003948 0.000004075 5 1 -0.000023020 0.000049743 -0.000027935 6 1 -0.000037436 0.000103703 -0.000092881 7 1 -0.000136876 -0.000067054 -0.000006748 8 1 -0.000046681 0.000083153 -0.000121639 9 1 -0.000673425 -0.000023347 -0.000375842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751790 RMS 0.000241944 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000019( 1) -0.000076( 10) -0.000030( 19) 2 C 0.000193( 2) 0.000017( 11) 0.000120( 20) 3 C 0.000752( 3) -0.000090( 12) 0.000530( 21) 4 H -0.000008( 4) 0.000004( 13) 0.000004( 22) 5 H -0.000023( 5) 0.000050( 14) -0.000028( 23) 6 H -0.000037( 6) 0.000104( 15) -0.000093( 24) 7 H -0.000137( 7) -0.000067( 16) -0.000007( 25) 8 H -0.000047( 8) 0.000083( 17) -0.000122( 26) 9 H -0.000673( 9) -0.000023( 18) -0.000376( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000751790 RMS 0.000241944 Leave Link 716 at Mon Mar 23 09:43:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 5 Step number 7 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48080 Y1 -0.00003 0.41993 Z1 -0.00748 -0.00061 0.48825 X2 -0.08163 0.00628 -0.01043 0.58564 Y2 -0.00282 -0.03450 -0.00252 0.02298 0.04338 Z2 0.00843 0.00150 -0.23666 0.04144 0.01262 X3 -0.20114 -0.00147 0.06754 0.00021 -0.00413 Y3 0.00101 -0.03855 0.00106 -0.02517 -0.00143 Z3 0.06003 0.00582 -0.12383 -0.00856 -0.00149 X4 -0.09958 -0.10238 -0.03700 0.00011 -0.00070 Y4 -0.09755 -0.17612 -0.05973 0.00188 0.00263 Z4 -0.03697 -0.06267 -0.06184 -0.01684 -0.01884 X5 -0.10034 0.10295 -0.03702 0.00015 0.00182 Y5 0.09834 -0.17645 0.06011 -0.00311 0.00106 Z5 -0.03736 0.06293 -0.06195 -0.01721 0.01942 X6 0.00547 -0.00640 0.00786 -0.26396 -0.02163 Y6 0.00119 0.00435 0.00139 -0.02793 -0.00862 Z6 -0.02070 -0.00293 -0.00532 -0.13193 -0.01209 X7 0.00529 -0.00016 0.00043 -0.23289 0.00044 Y7 0.00102 -0.00354 0.00085 0.00112 -0.00598 Z7 0.02492 0.00146 -0.00957 0.09251 -0.00028 X8 0.00361 0.00110 0.02714 -0.01497 -0.00169 Y8 -0.00001 -0.00046 -0.00129 0.00965 0.00139 Z8 -0.00326 -0.00434 0.00277 0.04003 -0.00149 X9 -0.01248 0.00010 -0.01103 0.00734 0.00572 Y9 -0.00115 0.00534 0.00074 0.01429 0.00207 Z9 0.01239 -0.00116 0.00815 0.01100 0.00466 Z2 X3 Y3 Z3 X4 Z2 0.54505 X3 0.02075 0.56999 Y3 0.00092 -0.02965 0.05189 Z3 0.02454 0.03382 -0.04419 0.57519 X4 -0.00328 -0.02250 -0.01720 -0.00509 0.11662 Y4 -0.00232 -0.00053 0.00325 0.00302 0.10776 Z4 -0.01824 0.00833 0.00800 0.00505 0.04205 X5 -0.00491 -0.02444 0.01712 -0.00844 0.00710 Y5 0.00268 0.00325 0.00282 -0.00059 0.01184 Z5 -0.01874 0.00667 -0.00795 0.00269 0.00275 X6 -0.14256 -0.00202 0.01094 0.00664 -0.00024 Y6 -0.01516 0.00131 0.00055 -0.00570 -0.00023 Z6 -0.13978 -0.01057 0.00684 -0.00518 -0.00083 X7 0.10028 0.00057 0.01337 0.04085 0.00063 Y7 0.00283 0.00133 0.00289 0.00005 0.00050 Z7 -0.11185 -0.00955 -0.00733 -0.04079 -0.00025 X8 -0.00145 -0.05824 -0.00150 -0.00199 0.00101 Y8 0.00117 -0.00097 -0.01153 0.01422 0.00080 Z8 -0.04035 0.01216 0.02239 -0.31907 0.00030 X9 -0.01870 -0.26243 0.03109 -0.11725 -0.00315 Y9 -0.00424 0.03086 -0.00989 0.02886 -0.00039 Z9 -0.00397 -0.12915 0.02028 -0.11861 0.00135 Y4 Z4 X5 Y5 Z5 Y4 0.19881 Z4 0.06602 0.07378 X5 -0.01177 0.00277 0.11723 Y5 -0.02676 0.00719 -0.10856 0.19966 Z5 -0.00722 0.00432 0.04236 -0.06639 0.07393 X6 0.00109 0.00013 -0.00006 0.00093 0.00006 Y6 -0.00118 -0.00053 -0.00056 -0.00065 0.00011 Z6 0.00056 -0.00341 -0.00005 -0.00029 -0.00304 X7 -0.00071 0.00038 0.00050 -0.00014 0.00091 Y7 0.00064 0.00069 -0.00080 0.00144 -0.00084 Z7 -0.00019 0.00095 0.00040 -0.00031 0.00100 X8 -0.00046 -0.00025 0.00083 0.00024 -0.00024 Y8 0.00057 0.00004 -0.00105 0.00040 -0.00026 Z8 -0.00043 0.00024 0.00200 -0.00099 0.00173 X9 0.00030 0.00040 -0.00097 -0.00279 0.00206 Y9 -0.00185 0.00010 0.00085 -0.00152 0.00019 Z9 0.00028 -0.00085 0.00290 -0.00142 0.00006 X6 Y6 Z6 X7 Y7 X6 0.28125 Y6 0.02947 0.00465 Z6 0.14291 0.01575 0.13829 X7 -0.02440 -0.00216 0.01130 0.25066 Y7 -0.00511 0.00202 -0.00229 0.00323 0.00358 Z7 -0.00671 -0.00085 0.01249 -0.11043 -0.00046 X8 0.00250 -0.00047 0.00336 0.00729 0.00122 Y8 -0.00203 -0.00096 -0.00294 -0.00694 0.00074 Z8 -0.00600 0.00494 0.00598 -0.03484 0.00173 X9 0.00145 -0.00063 0.00651 -0.00766 -0.00252 Y9 -0.00726 -0.00015 -0.00261 -0.00694 -0.00180 Z9 -0.00233 0.00006 -0.00003 -0.00889 -0.00256 Z7 X8 Y8 Z8 X9 Z7 0.11208 X8 -0.00022 0.05135 Y8 0.00197 -0.00138 0.00648 Z8 0.03002 -0.00379 -0.01589 0.34126 X9 0.00932 0.00662 0.00192 -0.00659 0.27127 Y9 0.00599 0.00294 0.00337 -0.00592 -0.03321 Z9 0.00567 -0.02256 0.00298 -0.02258 0.13529 Y9 Z9 Y9 0.00443 Z9 -0.02312 0.13217 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 163.93702 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 23 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00847 0.00000 0.00001 -0.00001 0.00000 0.00847 Y1 0.00075 0.00000 0.00001 -0.00001 0.00001 0.00076 Z1 0.00382 0.00000 0.00001 -0.00003 -0.00001 0.00381 X2 0.00645 -0.00002 0.00000 -0.00001 -0.00001 0.00644 Y2 0.00341 -0.00001 -0.00002 -0.00010 -0.00012 0.00329 Z2 2.81886 0.00001 -0.00001 0.00005 0.00004 2.81890 X3 2.51832 0.00001 0.00000 0.00003 0.00003 2.51835 Y3 -0.00124 0.00000 0.00000 -0.00006 -0.00006 -0.00130 Z3 -1.27101 -0.00001 0.00001 0.00000 0.00001 -1.27100 X4 -1.12448 0.00000 0.00004 -0.00010 -0.00006 -1.12454 Y4 -1.64016 0.00000 -0.00001 0.00009 0.00009 -1.64007 Z4 -0.68352 0.00000 -0.00001 -0.00006 -0.00007 -0.68358 X5 -1.11806 -0.00001 -0.00007 0.00006 -0.00001 -1.11806 Y5 1.64051 0.00001 0.00001 0.00011 0.00012 1.64064 Z5 -0.69619 0.00000 0.00003 0.00000 0.00003 -0.69617 X6 1.75233 0.00003 0.00001 0.00018 0.00020 1.75253 Y6 0.22820 0.00000 -0.00070 0.00075 0.00004 0.22824 Z6 3.89873 0.00000 0.00004 -0.00022 -0.00018 3.89855 X7 -1.77217 0.00004 -0.00007 0.00008 0.00001 -1.77216 Y7 -0.15044 0.00003 0.00049 0.00045 0.00094 -0.14950 Z7 3.85297 -0.00003 0.00015 -0.00037 -0.00022 3.85275 X8 2.63636 0.00000 0.00013 -0.00026 -0.00013 2.63622 Y8 0.14775 -0.00002 -0.00053 0.00004 -0.00048 0.14727 Z8 -3.32535 0.00005 -0.00016 0.00025 0.00009 -3.32526 X9 4.27240 -0.00003 -0.00018 -0.00006 -0.00024 4.27215 Y9 -0.22291 0.00003 0.00078 0.00062 0.00140 -0.22151 Z9 -0.20008 -0.00002 -0.00014 0.00013 -0.00001 -0.20009 Item Value Threshold Pt 5 Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001401 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in energy=-3.495750D-08 Optimization completed. -- Optimized point # 5 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0045 -DE/DX = 0.0 ! ! Y1 0.0004 -DE/DX = -0.0001 ! ! Z1 0.002 -DE/DX = 0.0 ! ! X2 0.0034 -DE/DX = 0.0002 ! ! Y2 0.0017 -DE/DX = 0.0 ! ! Z2 1.4917 -DE/DX = 0.0001 ! ! X3 1.3327 -DE/DX = 0.0008 ! ! Y3 -0.0007 -DE/DX = -0.0001 ! ! Z3 -0.6726 -DE/DX = 0.0005 ! ! X4 -0.5951 -DE/DX = 0.0 ! ! Y4 -0.8679 -DE/DX = 0.0 ! ! Z4 -0.3617 -DE/DX = 0.0 ! ! X5 -0.5917 -DE/DX = 0.0 ! ! Y5 0.8682 -DE/DX = 0.0 ! ! Z5 -0.3684 -DE/DX = 0.0 ! ! X6 0.9274 -DE/DX = 0.0 ! ! Y6 0.1208 -DE/DX = 0.0001 ! ! Z6 2.063 -DE/DX = -0.0001 ! ! X7 -0.9378 -DE/DX = -0.0001 ! ! Y7 -0.0791 -DE/DX = -0.0001 ! ! Z7 2.0388 -DE/DX = 0.0 ! ! X8 1.395 -DE/DX = 0.0 ! ! Y8 0.0779 -DE/DX = 0.0001 ! ! Z8 -1.7597 -DE/DX = -0.0001 ! ! X9 2.2607 -DE/DX = -0.0007 ! ! Y9 -0.1172 -DE/DX = 0.0 ! ! Z9 -0.1059 -DE/DX = -0.0004 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.01169 NET REACTION COORDINATE UP TO THIS POINT = 0.40312 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 7 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:43:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004383 0.000011 0.001858 2 2 C 0 0.004394 0.001763 1.492336 3 3 C 0 1.336526 -0.001185 -0.669862 4 4 H 0 -0.595618 -0.867601 -0.361522 5 5 H 0 -0.593062 0.871292 -0.370089 6 6 H 0 0.925214 0.127142 2.057250 7 7 H 0 -0.946147 -0.082710 2.038258 8 8 H 0 1.392107 0.082756 -1.767043 9 9 H 0 2.219440 -0.117903 -0.128862 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004383 0.000011 0.001858 2 6 0 0.004394 0.001763 1.492336 3 6 0 1.336526 -0.001185 -0.669862 4 1 0 -0.595618 -0.867601 -0.361522 5 1 0 -0.593062 0.871292 -0.370089 6 1 0 0.925214 0.127142 2.057250 7 1 0 -0.946147 -0.082710 2.038258 8 1 0 1.392107 0.082756 -1.767043 9 1 0 2.219440 -0.117903 -0.128862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490479 0.000000 3 C 1.491917 2.539624 0.000000 4 H 1.115705 2.133682 2.139844 0.000000 5 H 1.120006 2.140481 2.138782 1.738916 0.000000 6 H 2.255821 1.087546 2.760940 3.025376 2.958191 7 H 2.248839 1.099406 3.542762 2.549092 2.614369 8 H 2.249808 3.543425 1.101790 2.613373 2.552286 9 H 2.222042 2.747551 1.042037 2.922453 2.991131 6 7 8 9 6 H 0.000000 7 H 1.883186 0.000000 8 H 3.852944 4.469355 0.000000 9 H 2.552285 3.836482 1.846180 0.000000 Interatomic angles: C2-C1-C3=116.7587 C2-C1-H4=109.0633 C3-C1-H4=109.4461 C2-H4-C3= 72.9209 C2-C1-H5=109.3406 C3-C1-H5=109.1114 C2-H5-C3= 72.8076 H4-C1-H5=102.1173 C2-H4-H5= 66.1981 C3-H5-H4= 66.0519 C1-C2-H6=121.3041 C3-C1-H6= 92.6248 C3-C2-H6= 89.8998 H4-C1-H6=124.063 H4-C2-H6=137.4247 H4-C3-H6= 75.0471 H5-C1-H6=118.4566 H5-C2-H6=129.9008 H5-C3-H6= 73.0338 H4-H5-H6= 75.2359 C1-C2-H7=119.7664 C3-C1-H7=141.7289 C3-C2-H7=151.1861 H4-C1-H7= 92.2362 H4-C2-H7= 99.0329 C3-H4-H7= 97.7671 H5-C1-H7= 95.962 H5-C2-H7=102.8231 C3-H5-H7= 95.8604 H5-H4-H7= 72.3582 C1-H7-H6= 65.4814 H6-C2-H7=118.8797 C3-H6-H7= 97.6372 H4-H7-H6= 84.6729 H5-H7-H6= 80.469 C2-C1-H8=141.8315 C1-C3-H8=119.5603 C2-C3-H8=150.95 H4-C1-H8= 95.9831 C2-H4-H8= 96.0404 H4-C3-H8=102.7025 H5-C1-H8= 92.2529 C2-H5-H8= 97.6792 H5-C3-H8= 98.8593 H4-H5-H8= 72.2353 H6-C1-H8=117.5504 H6-C3-H8=170.9641 H6-H5-H8= 88.4066 H7-C1-H8=166.916 H7-H4-H8=119.9296 H7-H5-H8=119.7694 C2-C1-H9= 93.3758 C1-C3-H9=121.5265 C2-C3-H9= 90.1462 H4-C1-H9=118.4024 H4-C2-H9= 72.3196 H4-C3-H9=130.1576 H5-C1-H9=123.6073 H5-C2-H9= 74.295 H5-C3-H9=137.5058 H5-H4-H9= 75.0752 H6-C1-H9= 69.4927 C2-H6-H9= 88.4736 C3-H9-H6= 90.2455 H4-H9-H6= 66.6946 H5-H6-H9= 65.2654 H7-C1-H9=118.2076 H7-C2-H9=170.637 H7-H4-H9= 88.7693 H7-H5-H9= 86.102 H7-H6-H9=118.9839 C1-H9-H8= 66.4037 C2-H9-H8= 99.0653 H8-C3-H9=118.8681 H4-H8-H9= 79.8688 H5-H8-H9= 84.0574 H6-H9-H8=121.4903 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.5185074 9.4341255 7.9519610 Leave Link 202 at Mon Mar 23 09:43:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.1701746199 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:43:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:43:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:43:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9849 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.833511584940 Leave Link 401 at Mon Mar 23 09:43:59 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.800778741104 DIIS: error= 1.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.800778741104 IErMin= 1 ErrMin= 1.76D-03 ErrMax= 1.76D-03 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 GapD= 0.154 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.36D-04 MaxDP=1.09D-02 OVMax= 7.53D-03 Cycle 2 Pass 0 IDiag 1: E= -117.801187057663 Delta-E= -0.000408316559 Rises=F Damp=F DIIS: error= 4.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.801187057663 IErMin= 2 ErrMin= 4.90D-04 ErrMax= 4.90D-04 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.90D-03 Coeff-Com: 0.167D+00 0.833D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.166D+00 0.834D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=2.97D-03 DE=-4.08D-04 OVMax= 2.75D-03 Cycle 3 Pass 0 IDiag 1: E= -117.801208106657 Delta-E= -0.000021048994 Rises=F Damp=F DIIS: error= 2.78D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.801208106657 IErMin= 3 ErrMin= 2.78D-04 ErrMax= 2.78D-04 EMaxC= 1.00D-01 BMatC= 4.50D-05 BMatP= 1.15D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 Coeff-Com: 0.239D-01 0.384D+00 0.592D+00 Coeff-En: 0.000D+00 0.215D+00 0.785D+00 Coeff: 0.238D-01 0.384D+00 0.593D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.59D-05 MaxDP=1.24D-03 DE=-2.10D-05 OVMax= 1.05D-03 Cycle 4 Pass 0 IDiag 1: E= -117.801219975081 Delta-E= -0.000011868424 Rises=F Damp=F DIIS: error= 4.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.801219975081 IErMin= 4 ErrMin= 4.73D-05 ErrMax= 4.73D-05 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 4.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-02 0.595D-01 0.192D+00 0.754D+00 Coeff: -0.554D-02 0.595D-01 0.192D+00 0.754D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=8.52D-06 MaxDP=2.14D-04 DE=-1.19D-05 OVMax= 2.17D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.801243231484 Delta-E= -0.000023256402 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.801243231484 IErMin= 1 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 6.44D-08 BMatP= 6.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=8.52D-06 MaxDP=2.14D-04 DE=-2.33D-05 OVMax= 6.78D-05 Cycle 6 Pass 1 IDiag 1: E= -117.801243240934 Delta-E= -0.000000009450 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.801243240934 IErMin= 1 ErrMin= 1.05D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 6.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D+00 0.546D+00 Coeff: 0.454D+00 0.546D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.75D-05 DE=-9.45D-09 OVMax= 3.54D-05 Cycle 7 Pass 1 IDiag 1: E= -117.801243253244 Delta-E= -0.000000012311 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.801243253244 IErMin= 3 ErrMin= 2.82D-06 ErrMax= 2.82D-06 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 4.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-01 0.169D+00 0.788D+00 Coeff: 0.431D-01 0.169D+00 0.788D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.13D-07 MaxDP=6.80D-06 DE=-1.23D-08 OVMax= 9.55D-06 Cycle 8 Pass 1 IDiag 1: E= -117.801243253864 Delta-E= -0.000000000620 Rises=F Damp=F DIIS: error= 7.26D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.801243253864 IErMin= 4 ErrMin= 7.26D-07 ErrMax= 7.26D-07 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-01-0.104D-01 0.215D+00 0.830D+00 Coeff: -0.346D-01-0.104D-01 0.215D+00 0.830D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=2.12D-06 DE=-6.20D-10 OVMax= 4.45D-06 Cycle 9 Pass 1 IDiag 1: E= -117.801243253935 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.801243253935 IErMin= 5 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-02-0.134D-01-0.173D-01 0.142D+00 0.898D+00 Coeff: -0.963D-02-0.134D-01-0.173D-01 0.142D+00 0.898D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=8.10D-07 DE=-7.12D-11 OVMax= 1.43D-06 Cycle 10 Pass 1 IDiag 1: E= -117.801243253941 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.801243253941 IErMin= 6 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 4.80D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-02-0.413D-02-0.488D-01-0.872D-01 0.434D+00 0.704D+00 Coeff: 0.215D-02-0.413D-02-0.488D-01-0.872D-01 0.434D+00 0.704D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=3.82D-07 DE=-5.29D-12 OVMax= 5.62D-07 Cycle 11 Pass 1 IDiag 1: E= -117.801243253942 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.801243253942 IErMin= 7 ErrMin= 1.78D-08 ErrMax= 1.78D-08 EMaxC= 1.00D-01 BMatC= 9.49D-14 BMatP= 4.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.949D-03-0.520D-03-0.120D-01-0.288D-01 0.767D-01 0.179D+00 Coeff-Com: 0.784D+00 Coeff: 0.949D-03-0.520D-03-0.120D-01-0.288D-01 0.767D-01 0.179D+00 Coeff: 0.784D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.04D-09 MaxDP=7.71D-08 DE=-1.65D-12 OVMax= 9.68D-08 SCF Done: E(UB+HF-LYP) = -117.801243254 A.U. after 11 cycles Convg = 0.3041D-08 -V/T = 2.0081 S**2 = 0.9855 KE= 1.168557408831D+02 PE=-4.105013529081D+02 EE= 1.066741941511D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9855, after 0.0516 Leave Link 502 at Mon Mar 23 09:44:18 2009, MaxMem= 157286400 cpu: 17.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:44:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:44:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:44:28 2009, MaxMem= 157286400 cpu: 4.9 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.22032801D-01-7.98866550D-04-7.69001307D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174792 0.001789785 -0.000943814 2 6 -0.007298578 -0.000771957 -0.000625705 3 6 -0.034641488 0.004849616 -0.026499733 4 1 -0.000050609 -0.000006578 -0.000129518 5 1 0.001180893 -0.001764398 0.000726560 6 1 0.002572913 0.000507458 0.002418595 7 1 0.004697637 0.000353240 -0.001919568 8 1 -0.000180887 -0.000434300 0.006532203 9 1 0.033894912 -0.004522867 0.020440981 ------------------------------------------------------------------- Cartesian Forces: Max 0.034641488 RMS 0.011639451 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000175( 1) 0.001790( 10) -0.000944( 19) 2 C -0.007299( 2) -0.000772( 11) -0.000626( 20) 3 C -0.034641( 3) 0.004850( 12) -0.026500( 21) 4 H -0.000051( 4) -0.000007( 13) -0.000130( 22) 5 H 0.001181( 5) -0.001764( 14) 0.000727( 23) 6 H 0.002573( 6) 0.000507( 15) 0.002419( 24) 7 H 0.004698( 7) 0.000353( 16) -0.001920( 25) 8 H -0.000181( 8) -0.000434( 17) 0.006532( 26) 9 H 0.033895( 9) -0.004523( 18) 0.020441( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.034641488 RMS 0.011639451 Leave Link 716 at Mon Mar 23 09:44:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 6 Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48080 Y1 -0.00003 0.41993 Z1 -0.00748 -0.00061 0.48825 X2 -0.08163 0.00628 -0.01043 0.58564 Y2 -0.00282 -0.03450 -0.00252 0.02298 0.04338 Z2 0.00843 0.00150 -0.23666 0.04144 0.01262 X3 -0.20114 -0.00147 0.06754 0.00021 -0.00413 Y3 0.00101 -0.03855 0.00106 -0.02517 -0.00143 Z3 0.06003 0.00582 -0.12383 -0.00856 -0.00149 X4 -0.09958 -0.10238 -0.03700 0.00011 -0.00070 Y4 -0.09755 -0.17612 -0.05973 0.00188 0.00263 Z4 -0.03697 -0.06267 -0.06184 -0.01684 -0.01884 X5 -0.10034 0.10295 -0.03702 0.00015 0.00182 Y5 0.09834 -0.17645 0.06011 -0.00311 0.00106 Z5 -0.03736 0.06293 -0.06195 -0.01721 0.01942 X6 0.00547 -0.00640 0.00786 -0.26396 -0.02163 Y6 0.00119 0.00435 0.00139 -0.02793 -0.00862 Z6 -0.02070 -0.00293 -0.00532 -0.13193 -0.01209 X7 0.00529 -0.00016 0.00043 -0.23289 0.00044 Y7 0.00102 -0.00354 0.00085 0.00112 -0.00598 Z7 0.02492 0.00146 -0.00957 0.09251 -0.00028 X8 0.00361 0.00110 0.02714 -0.01497 -0.00169 Y8 -0.00001 -0.00046 -0.00129 0.00965 0.00139 Z8 -0.00326 -0.00434 0.00277 0.04003 -0.00149 X9 -0.01248 0.00010 -0.01103 0.00734 0.00572 Y9 -0.00115 0.00534 0.00074 0.01429 0.00207 Z9 0.01239 -0.00116 0.00815 0.01100 0.00466 Z2 X3 Y3 Z3 X4 Z2 0.54505 X3 0.02075 0.56999 Y3 0.00092 -0.02965 0.05189 Z3 0.02454 0.03382 -0.04419 0.57519 X4 -0.00328 -0.02250 -0.01720 -0.00509 0.11662 Y4 -0.00232 -0.00053 0.00325 0.00302 0.10776 Z4 -0.01824 0.00833 0.00800 0.00505 0.04205 X5 -0.00491 -0.02444 0.01712 -0.00844 0.00710 Y5 0.00268 0.00325 0.00282 -0.00059 0.01184 Z5 -0.01874 0.00667 -0.00795 0.00269 0.00275 X6 -0.14256 -0.00202 0.01094 0.00664 -0.00024 Y6 -0.01516 0.00131 0.00055 -0.00570 -0.00023 Z6 -0.13978 -0.01057 0.00684 -0.00518 -0.00083 X7 0.10028 0.00057 0.01337 0.04085 0.00063 Y7 0.00283 0.00133 0.00289 0.00005 0.00050 Z7 -0.11185 -0.00955 -0.00733 -0.04079 -0.00025 X8 -0.00145 -0.05824 -0.00150 -0.00199 0.00101 Y8 0.00117 -0.00097 -0.01153 0.01422 0.00080 Z8 -0.04035 0.01216 0.02239 -0.31907 0.00030 X9 -0.01870 -0.26243 0.03109 -0.11725 -0.00315 Y9 -0.00424 0.03086 -0.00989 0.02886 -0.00039 Z9 -0.00397 -0.12915 0.02028 -0.11861 0.00135 Y4 Z4 X5 Y5 Z5 Y4 0.19881 Z4 0.06602 0.07378 X5 -0.01177 0.00277 0.11723 Y5 -0.02676 0.00719 -0.10856 0.19966 Z5 -0.00722 0.00432 0.04236 -0.06639 0.07393 X6 0.00109 0.00013 -0.00006 0.00093 0.00006 Y6 -0.00118 -0.00053 -0.00056 -0.00065 0.00011 Z6 0.00056 -0.00341 -0.00005 -0.00029 -0.00304 X7 -0.00071 0.00038 0.00050 -0.00014 0.00091 Y7 0.00064 0.00069 -0.00080 0.00144 -0.00084 Z7 -0.00019 0.00095 0.00040 -0.00031 0.00100 X8 -0.00046 -0.00025 0.00083 0.00024 -0.00024 Y8 0.00057 0.00004 -0.00105 0.00040 -0.00026 Z8 -0.00043 0.00024 0.00200 -0.00099 0.00173 X9 0.00030 0.00040 -0.00097 -0.00279 0.00206 Y9 -0.00185 0.00010 0.00085 -0.00152 0.00019 Z9 0.00028 -0.00085 0.00290 -0.00142 0.00006 X6 Y6 Z6 X7 Y7 X6 0.28125 Y6 0.02947 0.00465 Z6 0.14291 0.01575 0.13829 X7 -0.02440 -0.00216 0.01130 0.25066 Y7 -0.00511 0.00202 -0.00229 0.00323 0.00358 Z7 -0.00671 -0.00085 0.01249 -0.11043 -0.00046 X8 0.00250 -0.00047 0.00336 0.00729 0.00122 Y8 -0.00203 -0.00096 -0.00294 -0.00694 0.00074 Z8 -0.00600 0.00494 0.00598 -0.03484 0.00173 X9 0.00145 -0.00063 0.00651 -0.00766 -0.00252 Y9 -0.00726 -0.00015 -0.00261 -0.00694 -0.00180 Z9 -0.00233 0.00006 -0.00003 -0.00889 -0.00256 Z7 X8 Y8 Z8 X9 Z7 0.11208 X8 -0.00022 0.05135 Y8 0.00197 -0.00138 0.00648 Z8 0.03002 -0.00379 -0.01589 0.34126 X9 0.00932 0.00662 0.00192 -0.00659 0.27127 Y9 0.00599 0.00294 0.00337 -0.00592 -0.03321 Z9 0.00567 -0.02256 0.00298 -0.02258 0.13529 Y9 Z9 Y9 0.00443 Z9 -0.02312 0.13217 ANGLE THETA= 19.93820 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 73 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00828 -0.00031 0.00000 0.00003 0.00003 0.00831 Y1 0.00002 -0.00054 0.00000 0.00081 0.00081 0.00083 Z1 0.00351 -0.00068 0.00000 -0.00010 -0.00010 0.00341 X2 0.00830 0.00057 0.00000 -0.00184 -0.00184 0.00646 Y2 0.00333 0.00001 0.00000 -0.00083 -0.00083 0.00250 Z2 2.82011 0.00149 0.00000 0.00006 0.00006 2.82017 X3 2.52567 0.00045 0.00000 -0.00671 -0.00671 2.51896 Y3 -0.00224 0.00014 0.00000 0.00059 0.00059 -0.00165 Z3 -1.26586 -0.00028 0.00000 -0.00528 -0.00528 -1.27114 X4 -1.12556 -0.00045 0.00000 0.00061 0.00061 -1.12495 Y4 -1.63953 0.00018 0.00000 -0.00012 -0.00012 -1.63965 Z4 -0.68318 0.00007 0.00000 -0.00034 -0.00034 -0.68352 X5 -1.12072 0.00007 0.00000 0.00162 0.00162 -1.11910 Y5 1.64650 0.00063 0.00000 -0.00425 -0.00425 1.64225 Z5 -0.69937 -0.00062 0.00000 0.00197 0.00197 -0.69740 X6 1.74840 0.00077 0.00000 0.00556 0.00556 1.75396 Y6 0.24026 0.00548 0.00000 -0.00471 -0.00471 0.23556 Z6 3.88764 -0.00205 0.00000 0.00504 0.00504 3.89268 X7 -1.78796 -0.00189 0.00000 0.01662 0.01662 -1.77134 Y7 -0.15630 -0.00286 0.00000 0.00855 0.00855 -0.14775 Z7 3.85175 -0.00224 0.00000 -0.00673 -0.00673 3.84502 X8 2.63070 -0.00242 0.00000 0.00094 0.00094 2.63164 Y8 0.15639 0.00356 0.00000 -0.00603 -0.00603 0.15036 Z8 -3.33923 0.00067 0.00000 0.01724 0.01724 -3.32199 X9 4.19413 0.00146 0.00000 0.07613 0.07613 4.27027 Y9 -0.22280 -0.00563 0.00000 -0.00020 -0.00020 -0.22300 Z9 -0.24351 0.00233 0.00000 0.04608 0.04608 -0.19743 Item Value Threshold Pt 6 Converged? Maximum Force 0.005625 0.000450 NO RMS Force 0.002059 0.000300 NO Maximum Displacement 0.076134 0.001800 NO RMS Displacement 0.018085 0.001200 NO Predicted change in energy=-1.760986D-03 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:44:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004397 0.000439 0.001807 2 2 C 0 0.003420 0.001323 1.492370 3 3 C 0 1.332976 -0.000873 -0.672657 4 4 H 0 -0.595297 -0.867664 -0.361701 5 5 H 0 -0.592203 0.869042 -0.369049 6 6 H 0 0.928155 0.124651 2.059920 7 7 H 0 -0.937351 -0.078187 2.034699 8 8 H 0 1.392605 0.079565 -1.757921 9 9 H 0 2.259729 -0.118009 -0.104477 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004397 0.000439 0.001807 2 6 0 0.003420 0.001323 1.492370 3 6 0 1.332976 -0.000873 -0.672657 4 1 0 -0.595297 -0.867664 -0.361701 5 1 0 -0.592203 0.869042 -0.369049 6 1 0 0.928155 0.124651 2.059920 7 1 0 -0.937351 -0.078187 2.034699 8 1 0 1.392605 0.079565 -1.757921 9 1 0 2.259729 -0.118009 -0.104477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490563 0.000000 3 C 1.489975 2.540682 0.000000 4 H 1.115963 2.133349 2.136880 0.000000 5 H 1.117111 2.138360 2.134302 1.736725 0.000000 6 H 2.259333 1.091997 2.765250 3.028174 2.960657 7 H 2.241812 1.088804 3.534139 2.546175 2.606602 8 H 2.242772 3.535584 1.089874 2.607380 2.547883 9 H 2.260940 2.766783 1.093353 2.962991 3.029486 6 7 8 9 6 H 0.000000 7 H 1.876671 0.000000 8 H 3.846252 4.453937 0.000000 9 H 2.552760 3.846944 1.877450 0.000000 Interatomic angles: C2-C1-C3=116.9526 C2-C1-H4=109.0167 C3-C1-H4=109.3315 C2-H4-C3= 73.0217 C2-C1-H5=109.3396 C3-C1-H5=109.0635 C2-H5-C3= 72.9734 H4-C1-H5=102.1061 C2-H4-H5= 66.1619 C3-H5-H4= 66.0854 C1-C2-H6=121.2818 C3-C1-H6= 92.7413 C3-C2-H6= 89.9906 H4-C1-H6=124.0008 H4-C2-H6=137.3376 H4-C3-H6= 75.0788 H5-C1-H6=118.5561 H5-C2-H6=129.9764 H5-C3-H6= 73.0747 H4-H5-H6= 75.2868 C1-C2-H7=119.9087 C3-C1-H7=141.7236 C3-C2-H7=151.2284 H4-C1-H7= 92.4273 H4-C2-H7= 99.2449 C3-H4-H7= 97.609 H5-C1-H7= 95.9674 H5-C2-H7=102.8588 C3-H5-H7= 95.8834 H5-H4-H7= 72.1913 C1-H7-H6= 65.8461 H6-C2-H7=118.7549 C3-H6-H7= 97.3158 H4-H7-H6= 84.9871 H5-H7-H6= 80.8796 C2-C1-H8=141.7213 C1-C3-H8=119.9652 C2-C3-H8=151.2954 H4-C1-H8= 95.9976 C2-H4-H8= 95.9372 H4-C3-H8=102.9565 H5-C1-H8= 92.4448 C2-H5-H8= 97.5731 H5-C3-H8= 99.2603 H4-H5-H8= 72.1721 H6-C1-H8=117.3696 H6-C3-H8=171.3647 H6-H5-H8= 88.2393 H7-C1-H8=166.5954 H7-H4-H8=119.5886 H7-H5-H8=119.5535 C2-C1-H9= 92.7337 C1-C3-H9=121.377 C2-C3-H9= 90.0475 H4-C1-H9=118.684 H4-C2-H9= 73.1243 H4-C3-H9=130.2256 H5-C1-H9=123.908 H5-C2-H9= 75.0634 H5-C3-H9=137.2494 H5-H4-H9= 75.2648 H6-C1-H9= 68.7679 C2-H6-H9= 89.4455 C3-H9-H6= 89.3288 H4-H9-H6= 66.1114 H5-H6-H9= 66.1817 H7-C1-H9=117.3762 H7-C2-H9=171.475 H7-H4-H9= 88.2403 H7-H6-H9=119.7918 C1-H8-H9= 65.868 C2-H9-H8= 97.3021 H8-C3-H9=118.6202 H4-H8-H9= 80.9267 H5-H8-H9= 84.9704 H6-H9-H8=119.7214 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.2616443 9.4409563 7.9443702 Leave Link 202 at Mon Mar 23 09:44:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0711458930 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:44:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:44:36 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:44:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9854 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832972242560 Leave Link 401 at Mon Mar 23 09:44:40 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.802711002643 DIIS: error= 1.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802711002643 IErMin= 1 ErrMin= 1.45D-03 ErrMax= 1.45D-03 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 GapD= 0.154 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.36D-04 MaxDP=1.10D-02 OVMax= 8.16D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803119501101 Delta-E= -0.000408498458 Rises=F Damp=F DIIS: error= 3.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803119501101 IErMin= 2 ErrMin= 3.69D-04 ErrMax= 3.69D-04 EMaxC= 1.00D-01 BMatC= 8.84D-05 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.69D-03 Coeff-Com: 0.145D+00 0.855D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.145D+00 0.855D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=9.51D-05 MaxDP=2.44D-03 DE=-4.08D-04 OVMax= 2.38D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803136798372 Delta-E= -0.000017297271 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803136798372 IErMin= 3 ErrMin= 2.48D-04 ErrMax= 2.48D-04 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 8.84D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: 0.198D-01 0.374D+00 0.606D+00 Coeff-En: 0.000D+00 0.174D+00 0.826D+00 Coeff: 0.197D-01 0.374D+00 0.607D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.13D-05 MaxDP=1.11D-03 DE=-1.73D-05 OVMax= 9.70D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803145308812 Delta-E= -0.000008510439 Rises=F Damp=F DIIS: error= 5.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803145308812 IErMin= 4 ErrMin= 5.34D-05 ErrMax= 5.34D-05 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 3.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-02 0.656D-01 0.227D+00 0.713D+00 Coeff: -0.561D-02 0.656D-01 0.227D+00 0.713D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.87D-06 MaxDP=2.51D-04 DE=-8.51D-06 OVMax= 2.24D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803174165549 Delta-E= -0.000028856737 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803174165549 IErMin= 1 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 5.32D-08 BMatP= 5.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.87D-06 MaxDP=2.51D-04 DE=-2.89D-05 OVMax= 6.98D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803174175842 Delta-E= -0.000000010293 Rises=F Damp=F DIIS: error= 8.83D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803174175842 IErMin= 2 ErrMin= 8.83D-06 ErrMax= 8.83D-06 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 5.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D+00 0.580D+00 Coeff: 0.420D+00 0.580D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=2.26D-05 DE=-1.03D-08 OVMax= 2.94D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803174183845 Delta-E= -0.000000008004 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803174183845 IErMin= 3 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 3.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-01 0.199D+00 0.764D+00 Coeff: 0.368D-01 0.199D+00 0.764D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=8.00D-06 DE=-8.00D-09 OVMax= 8.67D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803174184449 Delta-E= -0.000000000603 Rises=F Damp=F DIIS: error= 7.17D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803174184449 IErMin= 4 ErrMin= 7.17D-07 ErrMax= 7.17D-07 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-01-0.652D-04 0.239D+00 0.795D+00 Coeff: -0.339D-01-0.652D-04 0.239D+00 0.795D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.78D-06 DE=-6.03D-10 OVMax= 3.59D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803174184520 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803174184520 IErMin= 5 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 7.26D-12 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-02-0.132D-01-0.572D-01-0.282D-02 0.108D+01 Coeff: -0.251D-02-0.132D-01-0.572D-01-0.282D-02 0.108D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.69D-08 MaxDP=7.75D-07 DE=-7.17D-11 OVMax= 1.22D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803174184525 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 8.60D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803174184525 IErMin= 6 ErrMin= 8.60D-08 ErrMax= 8.60D-08 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 7.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-02-0.678D-02-0.548D-01-0.858D-01 0.538D+00 0.607D+00 Coeff: 0.237D-02-0.678D-02-0.548D-01-0.858D-01 0.538D+00 0.607D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=3.15D-07 DE=-4.60D-12 OVMax= 3.35D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803174184526 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.66D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803174184526 IErMin= 7 ErrMin= 1.66D-08 ErrMax= 1.66D-08 EMaxC= 1.00D-01 BMatC= 8.00D-14 BMatP= 3.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.845D-03-0.971D-03-0.110D-01-0.237D-01 0.757D-01 0.163D+00 Coeff-Com: 0.797D+00 Coeff: 0.845D-03-0.971D-03-0.110D-01-0.237D-01 0.757D-01 0.163D+00 Coeff: 0.797D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.79D-09 MaxDP=6.03D-08 DE=-7.39D-13 OVMax= 6.78D-08 SCF Done: E(UB+HF-LYP) = -117.803174185 A.U. after 11 cycles Convg = 0.2789D-08 -V/T = 2.0085 S**2 = 0.9849 KE= 1.168118341325D+02 PE=-4.102767906244D+02 EE= 1.065906364145D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9849, after 0.0523 Leave Link 502 at Mon Mar 23 09:44:58 2009, MaxMem= 157286400 cpu: 16.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:44:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:45:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:45:05 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.31503127D-01 1.56263120D-03-8.04112026D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089231 0.000329195 0.000212734 2 6 0.001383606 0.000216166 -0.002292781 3 6 -0.000197066 -0.000095982 0.001765464 4 1 -0.000049762 -0.000042558 -0.000052356 5 1 0.000318406 -0.000400198 0.000208504 6 1 0.000148072 0.000124573 0.000548275 7 1 -0.001595966 -0.000217589 0.001409882 8 1 0.000377321 0.000137851 -0.001359624 9 1 -0.000295381 -0.000051459 -0.000440098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002292781 RMS 0.000818089 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000089( 1) 0.000329( 10) 0.000213( 19) 2 C 0.001384( 2) 0.000216( 11) -0.002293( 20) 3 C -0.000197( 3) -0.000096( 12) 0.001765( 21) 4 H -0.000050( 4) -0.000043( 13) -0.000052( 22) 5 H 0.000318( 5) -0.000400( 14) 0.000209( 23) 6 H 0.000148( 6) 0.000125( 15) 0.000548( 24) 7 H -0.001596( 7) -0.000218( 16) 0.001410( 25) 8 H 0.000377( 8) 0.000138( 17) -0.001360( 26) 9 H -0.000295( 9) -0.000051( 18) -0.000440( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.002292781 RMS 0.000818089 Leave Link 716 at Mon Mar 23 09:45:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 6 Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48080 Y1 -0.00003 0.42009 Z1 -0.00747 -0.00083 0.48847 X2 -0.08158 0.00515 -0.00902 0.59349 Y2 -0.00279 -0.03497 -0.00219 0.02567 0.04356 Z2 0.00836 0.00259 -0.23737 0.03531 0.01242 X3 -0.20108 -0.00391 0.07207 0.02045 0.00727 Y3 0.00101 -0.03830 0.00046 -0.02753 -0.00310 Z3 0.06013 0.00311 -0.11975 0.01178 0.00761 X4 -0.09958 -0.10236 -0.03701 -0.00001 -0.00069 Y4 -0.09755 -0.17610 -0.05974 0.00177 0.00263 Z4 -0.03697 -0.06266 -0.06184 -0.01688 -0.01881 X5 -0.10033 0.10288 -0.03707 0.00030 0.00149 Y5 0.09833 -0.17642 0.06023 -0.00298 0.00156 Z5 -0.03735 0.06289 -0.06198 -0.01713 0.01922 X6 0.00546 -0.00623 0.00754 -0.26534 -0.02244 Y6 0.00119 0.00437 0.00134 -0.02814 -0.00875 Z6 -0.02068 -0.00306 -0.00544 -0.13163 -0.01280 X7 0.00524 0.00088 -0.00070 -0.23976 -0.00142 Y7 0.00100 -0.00327 0.00065 -0.00048 -0.00608 Z7 0.02497 0.00063 -0.00882 0.09764 0.00061 X8 0.00362 0.00089 0.02730 -0.01375 -0.00157 Y8 0.00000 -0.00057 -0.00118 0.01036 0.00155 Z8 -0.00331 -0.00326 0.00147 0.03264 -0.00392 X9 -0.01256 0.00273 -0.01563 -0.01380 -0.00552 Y9 -0.00115 0.00516 0.00126 0.01617 0.00360 Z9 0.01233 0.00059 0.00526 -0.00270 -0.00215 Z2 X3 Y3 Z3 X4 Z2 0.54494 X3 -0.00660 0.59502 Y3 0.00500 -0.03048 0.05158 Z3 0.00313 0.07330 -0.04780 0.62170 X4 -0.00331 -0.02306 -0.01712 -0.00551 0.11662 Y4 -0.00231 -0.00100 0.00332 0.00265 0.10776 Z4 -0.01833 0.00797 0.00806 0.00483 0.04205 X5 -0.00404 -0.02172 0.01663 -0.00693 0.00712 Y5 0.00141 0.00085 0.00331 -0.00156 0.01181 Z5 -0.01822 0.00825 -0.00824 0.00356 0.00277 X6 -0.14062 -0.00357 0.01096 0.00402 -0.00020 Y6 -0.01486 0.00109 0.00055 -0.00610 -0.00023 Z6 -0.13790 -0.00481 0.00579 -0.00201 -0.00079 X7 0.10440 -0.02012 0.01601 0.02161 0.00070 Y7 0.00293 -0.00549 0.00390 -0.00538 0.00050 Z7 -0.11361 0.00898 -0.00990 -0.02496 -0.00027 X8 -0.00164 -0.05331 -0.00221 0.00202 0.00101 Y8 0.00082 0.00134 -0.01184 0.01628 0.00079 Z8 -0.03485 -0.00755 0.02474 -0.33853 0.00040 X9 0.00816 -0.29261 0.03273 -0.16041 -0.00260 Y9 -0.00799 0.03035 -0.00941 0.03118 -0.00047 Z9 0.01222 -0.15160 0.02190 -0.14797 0.00168 Y4 Z4 X5 Y5 Z5 Y4 0.19881 Z4 0.06602 0.07377 X5 -0.01176 0.00279 0.11703 Y5 -0.02678 0.00717 -0.10832 0.19938 Z5 -0.00721 0.00434 0.04224 -0.06625 0.07386 X6 0.00112 0.00016 -0.00026 0.00111 -0.00005 Y6 -0.00118 -0.00053 -0.00060 -0.00062 0.00009 Z6 0.00059 -0.00336 -0.00047 0.00022 -0.00329 X7 -0.00063 0.00039 0.00062 -0.00056 0.00099 Y7 0.00064 0.00067 -0.00060 0.00114 -0.00072 Z7 -0.00023 0.00098 0.00004 0.00031 0.00079 X8 -0.00047 -0.00024 0.00070 0.00044 -0.00032 Y8 0.00057 0.00004 -0.00107 0.00046 -0.00027 Z8 -0.00034 0.00027 0.00191 -0.00118 0.00169 X9 0.00076 0.00074 -0.00347 -0.00068 0.00061 Y9 -0.00191 0.00004 0.00135 -0.00203 0.00048 Z9 0.00056 -0.00066 0.00153 -0.00035 -0.00073 X6 Y6 Z6 X7 Y7 X6 0.28135 Y6 0.02949 0.00466 Z6 0.14249 0.01568 0.13739 X7 -0.02297 -0.00194 0.01158 0.25636 Y7 -0.00462 0.00210 -0.00186 0.00433 0.00364 Z7 -0.00800 -0.00105 0.01172 -0.11435 -0.00098 X8 0.00215 -0.00052 0.00308 0.00642 0.00115 Y8 -0.00219 -0.00098 -0.00300 -0.00750 0.00064 Z8 -0.00465 0.00515 0.00581 -0.02843 0.00317 X9 0.00337 -0.00035 0.00124 0.01352 0.00421 Y9 -0.00719 -0.00014 -0.00155 -0.00917 -0.00272 Z9 -0.00088 0.00027 -0.00292 0.00452 0.00151 Z7 X8 Y8 Z8 X9 Z7 0.11440 X8 0.00023 0.05142 Y8 0.00234 -0.00130 0.00654 Z8 0.02531 -0.00490 -0.01654 0.34821 X9 -0.00925 0.00174 -0.00041 0.01390 0.30640 Y9 0.00827 0.00359 0.00363 -0.00782 -0.03347 Z9 -0.00580 -0.02553 0.00152 -0.00937 0.16065 Y9 Z9 Y9 0.00382 Z9 -0.02386 0.14997 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 41.15243 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 21 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00831 -0.00003 0.00029 -0.00007 0.00022 0.00853 Y1 0.00083 0.00014 -0.00017 -0.00045 -0.00061 0.00022 Z1 0.00341 0.00004 0.00073 0.00019 0.00092 0.00434 X2 0.00646 0.00032 0.00003 0.00093 0.00096 0.00742 Y2 0.00250 -0.00001 0.00130 0.00089 0.00219 0.00469 Z2 2.82017 -0.00060 -0.00233 -0.00125 -0.00358 2.81659 X3 2.51896 -0.00034 -0.00081 0.00123 0.00042 2.51938 Y3 -0.00165 -0.00001 0.00052 0.00068 0.00119 -0.00046 Z3 -1.27114 0.00026 0.00049 0.00197 0.00246 -1.26867 X4 -1.12495 -0.00005 0.00062 -0.00041 0.00021 -1.12474 Y4 -1.63965 -0.00004 -0.00063 -0.00040 -0.00103 -1.64068 Z4 -0.68352 -0.00005 -0.00024 0.00014 -0.00010 -0.68361 X5 -1.11910 0.00033 0.00188 0.00133 0.00322 -1.11589 Y5 1.64225 -0.00044 -0.00263 -0.00022 -0.00285 1.63940 Z5 -0.69740 0.00022 0.00229 0.00015 0.00244 -0.69496 X6 1.75396 0.00024 -0.00257 -0.00584 -0.00841 1.74555 Y6 0.23556 0.00016 -0.01350 0.02439 0.01089 0.24645 Z6 3.89268 0.00054 0.01049 0.00238 0.01286 3.90555 X7 -1.77134 -0.00135 -0.00225 -0.00674 -0.00900 -1.78034 Y7 -0.14775 -0.00009 -0.00188 -0.01998 -0.02186 -0.16961 Z7 3.84502 0.00121 0.01443 0.00902 0.02345 3.86847 X8 2.63164 0.00033 0.00834 0.00459 0.01293 2.64458 Y8 0.15036 0.00010 -0.00647 0.01403 0.00756 0.15792 Z8 -3.32199 -0.00108 -0.00676 -0.00800 -0.01476 -3.33675 X9 4.27027 0.00071 -0.00021 -0.01780 -0.01801 4.25226 Y9 -0.22300 -0.00009 0.00547 -0.03125 -0.02578 -0.24879 Z9 -0.19743 0.00022 -0.00704 -0.01458 -0.02162 -0.21905 Item Value Threshold Pt 6 Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.025782 0.001800 NO RMS Displacement 0.011247 0.001200 NO Predicted change in energy=-2.840450D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:45:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004513 0.000116 0.002295 2 2 C 0 0.003927 0.002484 1.490477 3 3 C 0 1.333199 -0.000241 -0.671354 4 4 H 0 -0.595186 -0.868210 -0.361752 5 5 H 0 -0.590501 0.867534 -0.367757 6 6 H 0 0.923706 0.130414 2.066727 7 7 H 0 -0.942113 -0.089753 2.047109 8 8 H 0 1.399449 0.083565 -1.765731 9 9 H 0 2.250199 -0.131652 -0.115918 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004513 0.000116 0.002295 2 6 0 0.003927 0.002484 1.490477 3 6 0 1.333199 -0.000241 -0.671354 4 1 0 -0.595186 -0.868210 -0.361752 5 1 0 -0.590501 0.867534 -0.367757 6 1 0 0.923706 0.130414 2.066727 7 1 0 -0.942113 -0.089753 2.047109 8 1 0 1.399449 0.083565 -1.765731 9 1 0 2.250199 -0.131652 -0.115918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488184 0.000000 3 C 1.489701 2.537811 0.000000 4 H 1.116315 2.132556 2.137263 0.000000 5 H 1.115076 2.134172 2.132095 1.735761 0.000000 6 H 2.263575 1.092897 2.771614 3.033446 2.960217 7 H 2.255092 1.101516 3.546138 2.555183 2.621375 8 H 2.253603 3.543578 1.099579 2.618321 2.555159 9 H 2.252652 2.764821 1.080123 2.949436 3.021816 6 7 8 9 6 H 0.000000 7 H 1.878866 0.000000 8 H 3.862158 4.477801 0.000000 9 H 2.567529 3.856332 1.868683 0.000000 Interatomic angles: C2-C1-C3=116.9078 C2-C1-H4=109.0953 C3-C1-H4=109.3593 C2-H4-C3= 72.934 C2-C1-H5=109.2939 C3-C1-H5=109.0292 C2-H5-C3= 73.0046 H4-C1-H5=102.1342 C2-H4-H5= 66.0439 C3-H5-H4= 66.1669 C1-C2-H6=121.8112 C3-C1-H6= 92.8801 C3-C2-H6= 90.4848 H4-C1-H6=124.0801 H4-C2-H6=137.918 H4-C3-H6= 75.092 H5-C1-H6=118.3318 H5-C2-H6=130.245 H5-C3-H6= 72.9527 H4-H5-H6= 75.4946 C1-C2-H7=120.367 C3-C1-H7=141.668 C3-C2-H7=151.6704 H4-C1-H7= 92.2466 H4-C2-H7= 99.4063 C3-H4-H7= 97.7784 H5-C1-H7= 96.1957 H5-C2-H7=103.5752 C3-H5-H7= 95.9445 H5-H4-H7= 72.4807 C1-H7-H6= 65.6657 H6-C2-H7=117.7856 C3-H6-H7= 97.5204 H4-H7-H6= 84.8774 H5-H7-H6= 80.4229 C2-C1-H8=141.6945 C1-C3-H8=120.2507 C2-C3-H8=151.5575 H4-C1-H8= 96.0548 C2-H4-H8= 95.929 H4-C3-H8=103.2669 H5-C1-H8= 92.3573 C2-H5-H8= 97.7643 H5-C3-H8= 99.5008 H4-H5-H8= 72.3729 H6-C1-H8=117.5178 H6-C3-H8=171.3162 H6-H5-H8= 88.5778 H7-C1-H8=166.5776 H7-H4-H8=119.8806 H7-H5-H8=119.7643 C2-C1-H9= 93.036 C1-C3-H9=121.6484 C2-C3-H9= 90.3876 H4-C1-H9=118.2252 H4-C2-H9= 72.7705 H4-C3-H9=129.949 H5-C1-H9=124.059 H5-C2-H9= 74.9338 H5-C3-H9=137.9269 H5-H4-H9= 75.4016 H6-C1-H9= 69.2925 C2-H6-H9= 88.5461 C3-H9-H6= 89.2043 H4-H9-H6= 66.2923 H5-H6-H9= 65.8309 H7-C1-H9=117.6279 H7-C2-H9=170.864 H7-H4-H9= 88.6434 H7-H6-H9=119.4864 C1-H9-H8= 65.527 C2-H9-H8= 97.9028 H8-C3-H9=118.0293 H4-H8-H9= 80.3022 H5-H8-H9= 84.6557 H6-H9-H8=120.236 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3861650 9.4310391 7.9441596 Leave Link 202 at Mon Mar 23 09:45:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0618557084 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:45:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:45:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:45:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9850 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832466259479 Leave Link 401 at Mon Mar 23 09:45:14 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.802847922560 DIIS: error= 5.95D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802847922560 IErMin= 1 ErrMin= 5.95D-04 ErrMax= 5.95D-04 EMaxC= 1.00D-01 BMatC= 2.47D-04 BMatP= 2.47D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.95D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=3.63D-03 OVMax= 3.76D-03 Cycle 2 Pass 0 IDiag 1: E= -117.802952061613 Delta-E= -0.000104139052 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.802952061613 IErMin= 2 ErrMin= 2.08D-04 ErrMax= 2.08D-04 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 2.47D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: 0.953D-01 0.905D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.951D-01 0.905D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.39D-05 MaxDP=7.62D-04 DE=-1.04D-04 OVMax= 1.12D-03 Cycle 3 Pass 0 IDiag 1: E= -117.802956241871 Delta-E= -0.000004180258 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.802956241871 IErMin= 3 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 6.73D-06 BMatP= 1.59D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.865D-02 0.374D+00 0.635D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.864D-02 0.373D+00 0.636D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=3.98D-04 DE=-4.18D-06 OVMax= 4.60D-04 Cycle 4 Pass 0 IDiag 1: E= -117.802958070911 Delta-E= -0.000001829041 Rises=F Damp=F DIIS: error= 4.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.802958070911 IErMin= 4 ErrMin= 4.13D-05 ErrMax= 4.13D-05 EMaxC= 1.00D-01 BMatC= 6.29D-07 BMatP= 6.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.461D-01 0.248D+00 0.721D+00 Coeff: -0.142D-01 0.461D-01 0.248D+00 0.721D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=1.04D-04 DE=-1.83D-06 OVMax= 1.62D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.802982714132 Delta-E= -0.000024643220 Rises=F Damp=F DIIS: error= 7.24D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802982714132 IErMin= 1 ErrMin= 7.24D-06 ErrMax= 7.24D-06 EMaxC= 1.00D-01 BMatC= 4.19D-08 BMatP= 4.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=1.04D-04 DE=-2.46D-05 OVMax= 7.02D-05 Cycle 6 Pass 1 IDiag 1: E= -117.802982730462 Delta-E= -0.000000016331 Rises=F Damp=F DIIS: error= 8.11D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.802982730462 IErMin= 1 ErrMin= 7.24D-06 ErrMax= 8.11D-06 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 4.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D+00 0.648D+00 Coeff: 0.352D+00 0.648D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=1.89D-05 DE=-1.63D-08 OVMax= 2.61D-05 Cycle 7 Pass 1 IDiag 1: E= -117.802982735227 Delta-E= -0.000000004764 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.802982735227 IErMin= 3 ErrMin= 3.28D-06 ErrMax= 3.28D-06 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-01 0.245D+00 0.792D+00 Coeff: -0.368D-01 0.245D+00 0.792D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.16D-07 MaxDP=8.43D-06 DE=-4.76D-09 OVMax= 1.22D-05 Cycle 8 Pass 1 IDiag 1: E= -117.802982736207 Delta-E= -0.000000000980 Rises=F Damp=F DIIS: error= 9.43D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.802982736207 IErMin= 4 ErrMin= 9.43D-07 ErrMax= 9.43D-07 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-01 0.656D-02 0.260D+00 0.788D+00 Coeff: -0.544D-01 0.656D-02 0.260D+00 0.788D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=3.17D-06 DE=-9.80D-10 OVMax= 4.12D-06 Cycle 9 Pass 1 IDiag 1: E= -117.802982736313 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.802982736313 IErMin= 5 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 7.33D-12 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-02-0.213D-01-0.669D-01 0.101D-01 0.108D+01 Coeff: 0.237D-02-0.213D-01-0.669D-01 0.101D-01 0.108D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.50D-08 MaxDP=1.11D-06 DE=-1.06D-10 OVMax= 1.40D-06 Cycle 10 Pass 1 IDiag 1: E= -117.802982736318 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.47D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.802982736318 IErMin= 6 ErrMin= 5.47D-08 ErrMax= 5.47D-08 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 7.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-02-0.930D-02-0.359D-01-0.173D-01 0.462D+00 0.598D+00 Coeff: 0.250D-02-0.930D-02-0.359D-01-0.173D-01 0.462D+00 0.598D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=8.12D-09 MaxDP=1.61D-07 DE=-4.83D-12 OVMax= 1.98D-07 SCF Done: E(UB+HF-LYP) = -117.802982736 A.U. after 10 cycles Convg = 0.8121D-08 -V/T = 2.0085 S**2 = 0.9849 KE= 1.168046703195D+02 PE=-4.102504897666D+02 EE= 1.065809810024D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9849, after 0.0525 Leave Link 502 at Mon Mar 23 09:45:32 2009, MaxMem= 157286400 cpu: 14.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:45:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:45:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:45:41 2009, MaxMem= 157286400 cpu: 4.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.28177358D-01-3.37385538D-03-8.00041767D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060192 -0.000311855 -0.000777084 2 6 -0.005154306 -0.000669148 0.005001531 3 6 -0.006358737 0.001243342 -0.009653875 4 1 0.000083608 0.000097162 0.000085548 5 1 -0.000357018 0.000409719 -0.000265573 6 1 0.000274112 0.000162338 -0.000543277 7 1 0.005020488 0.000451709 -0.003759914 8 1 -0.000936950 -0.000206540 0.004979269 9 1 0.007368611 -0.001176727 0.004933375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009653875 RMS 0.003517032 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000060( 1) -0.000312( 10) -0.000777( 19) 2 C -0.005154( 2) -0.000669( 11) 0.005002( 20) 3 C -0.006359( 3) 0.001243( 12) -0.009654( 21) 4 H 0.000084( 4) 0.000097( 13) 0.000086( 22) 5 H -0.000357( 5) 0.000410( 14) -0.000266( 23) 6 H 0.000274( 6) 0.000162( 15) -0.000543( 24) 7 H 0.005020( 7) 0.000452( 16) -0.003760( 25) 8 H -0.000937( 8) -0.000207( 17) 0.004979( 26) 9 H 0.007369( 9) -0.001177( 18) 0.004933( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.009653875 RMS 0.003517032 Leave Link 716 at Mon Mar 23 09:45:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 6 Step number 3 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48072 Y1 0.00016 0.41970 Z1 -0.00736 -0.00084 0.48903 X2 -0.08113 0.00588 -0.00452 0.62797 Y2 -0.00285 -0.03452 -0.00124 0.03230 0.04462 Z2 0.00726 0.00359 -0.24061 0.00723 0.00584 X3 -0.19887 -0.00858 0.07104 0.02225 0.01110 Y3 0.00048 -0.03716 0.00081 -0.02719 -0.00388 Z3 0.06241 -0.00011 -0.11631 0.04624 0.01716 X4 -0.09960 -0.10233 -0.03707 -0.00048 -0.00080 Y4 -0.09757 -0.17609 -0.05981 0.00117 0.00250 Z4 -0.03699 -0.06264 -0.06191 -0.01745 -0.01893 X5 -0.10019 0.10268 -0.03688 0.00229 0.00205 Y5 0.09816 -0.17618 0.06000 -0.00533 0.00089 Z5 -0.03726 0.06277 -0.06183 -0.01561 0.01963 X6 0.00566 -0.00685 0.00686 -0.26949 -0.02284 Y6 0.00114 0.00452 0.00147 -0.02743 -0.00872 Z6 -0.02036 -0.00368 -0.00541 -0.13012 -0.01203 X7 0.00457 0.00078 -0.00464 -0.27102 -0.00785 Y7 0.00107 -0.00368 -0.00014 -0.00592 -0.00691 Z7 0.02559 0.00040 -0.00605 0.12032 0.00549 X8 0.00380 0.00077 0.02794 -0.00836 -0.00035 Y8 0.00004 -0.00058 -0.00098 0.01193 0.00188 Z8 -0.00399 -0.00320 -0.00214 0.00361 -0.01000 X9 -0.01496 0.00749 -0.01538 -0.02203 -0.01076 Y9 -0.00063 0.00398 0.00074 0.01460 0.00415 Z9 0.01072 0.00371 0.00523 -0.00969 -0.00592 Z2 X3 Y3 Z3 X4 Z2 0.56157 X3 0.01036 0.54064 Y3 0.00028 -0.01733 0.04842 Z3 -0.00946 0.02937 -0.03643 0.61775 X4 -0.00307 -0.02268 -0.01722 -0.00564 0.11663 Y4 -0.00191 -0.00078 0.00326 0.00227 0.10777 Z4 -0.01795 0.00821 0.00799 0.00449 0.04206 X5 -0.00472 -0.02441 0.01732 -0.00728 0.00712 Y5 0.00218 0.00412 0.00247 -0.00106 0.01182 Z5 -0.01886 0.00658 -0.00781 0.00360 0.00276 X6 -0.13515 -0.00997 0.01241 -0.00532 -0.00009 Y6 -0.01598 0.00273 0.00017 -0.00404 -0.00025 Z6 -0.13658 -0.01227 0.00762 -0.00683 -0.00075 X7 0.12768 -0.01531 0.01415 -0.00422 0.00107 Y7 0.00852 -0.00918 0.00466 -0.01368 0.00060 Z7 -0.12934 0.00204 -0.00772 -0.00911 -0.00051 X8 -0.00510 -0.05577 -0.00150 0.00511 0.00095 Y8 -0.00031 0.00098 -0.01172 0.01748 0.00077 Z8 -0.01385 -0.00126 0.02257 -0.36099 0.00073 X9 -0.00447 -0.23590 0.01888 -0.12067 -0.00292 Y9 -0.00220 0.01693 -0.00621 0.01841 -0.00035 Z9 0.00509 -0.11407 0.01270 -0.12314 0.00149 Y4 Z4 X5 Y5 Z5 Y4 0.19882 Z4 0.06603 0.07378 X5 -0.01178 0.00277 0.11701 Y5 -0.02676 0.00719 -0.10829 0.19933 Z5 -0.00723 0.00432 0.04224 -0.06624 0.07387 X6 0.00122 0.00026 -0.00082 0.00178 -0.00043 Y6 -0.00119 -0.00055 -0.00047 -0.00077 0.00018 Z6 0.00059 -0.00335 -0.00077 0.00059 -0.00347 X7 -0.00012 0.00087 -0.00085 0.00118 -0.00018 Y7 0.00075 0.00077 -0.00109 0.00173 -0.00107 Z7 -0.00058 0.00064 0.00094 -0.00073 0.00153 X8 -0.00055 -0.00032 0.00087 0.00025 -0.00017 Y8 0.00054 0.00002 -0.00101 0.00038 -0.00022 Z8 0.00013 0.00071 0.00063 0.00032 0.00066 X9 0.00064 0.00059 -0.00102 -0.00368 0.00208 Y9 -0.00182 0.00013 0.00058 -0.00109 -0.00001 Z9 0.00051 -0.00073 0.00307 -0.00224 0.00017 X6 Y6 Z6 X7 Y7 X6 0.28114 Y6 0.02958 0.00462 Z6 0.14145 0.01593 0.13641 X7 -0.01848 -0.00277 0.01110 0.28394 Y7 -0.00435 0.00209 -0.00257 0.00967 0.00429 Z7 -0.01166 -0.00035 0.01159 -0.13395 -0.00507 X8 0.00120 -0.00033 0.00294 0.00185 0.00012 Y8 -0.00243 -0.00094 -0.00299 -0.00887 0.00037 Z8 -0.00027 0.00432 0.00562 -0.00304 0.00824 X9 0.01084 -0.00220 0.00878 0.01422 0.00907 Y9 -0.00852 0.00022 -0.00346 -0.00616 -0.00330 Z9 0.00427 -0.00099 0.00202 0.00638 0.00499 Z7 X8 Y8 Z8 X9 Z7 0.12812 X8 0.00337 0.05212 Y8 0.00330 -0.00108 0.00661 Z8 0.00738 -0.00904 -0.01780 0.37152 X9 -0.00614 0.00333 -0.00033 0.01264 0.24844 Y9 0.00524 0.00267 0.00345 -0.00458 -0.01911 Z9 -0.00475 -0.02472 0.00151 -0.00892 0.12257 Y9 Z9 Y9 0.00063 Z9 -0.01426 0.12503 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 96.99231 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 30 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00853 0.00000 -0.00019 0.00007 -0.00012 0.00840 Y1 0.00022 -0.00007 0.00057 -0.00020 0.00036 0.00058 Z1 0.00434 -0.00030 -0.00081 0.00016 -0.00065 0.00369 X2 0.00742 -0.00149 -0.00091 0.00012 -0.00079 0.00663 Y2 0.00469 -0.00035 -0.00195 0.00057 -0.00137 0.00332 Z2 2.81659 0.00176 0.00311 -0.00066 0.00245 2.81905 X3 2.51938 -0.00155 -0.00067 -0.00017 -0.00083 2.51855 Y3 -0.00046 0.00022 -0.00100 0.00029 -0.00071 -0.00117 Z3 -1.26867 -0.00276 -0.00237 0.00026 -0.00211 -1.27078 X4 -1.12474 0.00007 -0.00016 -0.00011 -0.00028 -1.12501 Y4 -1.64068 0.00013 0.00089 -0.00020 0.00069 -1.63999 Z4 -0.68361 0.00009 0.00007 -0.00002 0.00005 -0.68356 X5 -1.11589 -0.00046 -0.00271 0.00106 -0.00165 -1.11754 Y5 1.63940 0.00054 0.00229 -0.00078 0.00151 1.64091 Z5 -0.69496 -0.00035 -0.00204 0.00050 -0.00155 -0.69651 X6 1.74555 0.00043 0.00751 -0.00160 0.00591 1.75146 Y6 0.24645 -0.00021 -0.00915 0.00299 -0.00616 0.24028 Z6 3.90555 -0.00093 -0.01100 0.00287 -0.00813 3.89742 X7 -1.78034 0.00501 0.00854 -0.00135 0.00719 -1.77315 Y7 -0.16961 0.00098 0.01910 -0.00528 0.01382 -0.15578 Z7 3.86847 -0.00425 -0.02070 0.00405 -0.01666 3.85182 X8 2.64458 -0.00128 -0.01120 0.00192 -0.00928 2.63529 Y8 0.15792 -0.00040 -0.00657 0.00287 -0.00370 0.15421 Z8 -3.33675 0.00510 0.01360 -0.00202 0.01158 -3.32516 X9 4.25226 0.00675 0.01908 -0.00016 0.01892 4.27118 Y9 -0.24879 -0.00033 0.02182 -0.00744 0.01438 -0.23441 Z9 -0.21905 0.00483 0.02087 -0.00255 0.01833 -0.20073 Item Value Threshold Pt 6 Converged? Maximum Force 0.006745 0.000450 NO RMS Force 0.002421 0.000300 NO Maximum Displacement 0.018920 0.001800 NO RMS Displacement 0.008202 0.001200 NO Predicted change in energy=-2.256331D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:45:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004448 0.000307 0.001953 2 2 C 0 0.003508 0.001757 1.491774 3 3 C 0 1.332759 -0.000617 -0.672470 4 4 H 0 -0.595332 -0.867846 -0.361723 5 5 H 0 -0.591376 0.868332 -0.368576 6 6 H 0 0.926832 0.127153 2.062427 7 7 H 0 -0.938308 -0.082438 2.038295 8 8 H 0 1.394536 0.081607 -1.759601 9 9 H 0 2.260211 -0.124043 -0.106220 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004448 0.000307 0.001953 2 6 0 0.003508 0.001757 1.491774 3 6 0 1.332759 -0.000617 -0.672470 4 1 0 -0.595332 -0.867846 -0.361723 5 1 0 -0.591376 0.868332 -0.368576 6 1 0 0.926832 0.127153 2.062427 7 1 0 -0.938308 -0.082438 2.038295 8 1 0 1.394536 0.081607 -1.759601 9 1 0 2.260211 -0.124043 -0.106220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489823 0.000000 3 C 1.489717 2.539856 0.000000 4 H 1.116102 2.133136 2.136863 0.000000 5 H 1.116138 2.136759 2.133007 1.736196 0.000000 6 H 2.261070 1.092656 2.767808 3.030431 2.960418 7 H 2.245512 1.092149 3.537328 2.548447 2.611005 8 H 2.245446 3.537341 1.091985 2.610575 2.549065 9 H 2.261777 2.768054 1.093637 2.961866 3.030707 6 7 8 9 6 H 0.000000 7 H 1.877035 0.000000 8 H 3.850808 4.460167 0.000000 9 H 2.558129 3.851130 1.877593 0.000000 Interatomic angles: C2-C1-C3=116.9544 C2-C1-H4=109.0421 C3-C1-H4=109.3395 C2-H4-C3= 72.9987 C2-C1-H5=109.3222 C3-C1-H5=109.037 C2-H5-C3= 73.0033 H4-C1-H5=102.1158 C2-H4-H5= 66.117 C3-H5-H4= 66.1239 C1-C2-H6=121.4558 C3-C1-H6= 92.7998 C3-C2-H6= 90.1651 H4-C1-H6=124.0417 H4-C2-H6=137.545 H4-C3-H6= 75.0907 H5-C1-H6=118.4676 H5-C2-H6=130.0473 H5-C3-H6= 73.0293 H4-H5-H6= 75.3785 C1-C2-H7=120.058 C3-C1-H7=141.7093 C3-C2-H7=151.3601 H4-C1-H7= 92.362 H4-C2-H7= 99.2819 C3-H4-H7= 97.6609 H5-C1-H7= 96.0609 H5-C2-H7=103.1121 C3-H5-H7= 95.9034 H5-H4-H7= 72.2921 C1-H7-H6= 65.8181 H6-C2-H7=118.4384 C3-H6-H7= 97.3467 H4-H7-H6= 84.9969 H5-H7-H6= 80.7444 C2-C1-H8=141.7073 C1-C3-H8=120.073 C2-C3-H8=151.3857 H4-C1-H8= 96.0397 C2-H4-H8= 95.9133 H4-C3-H8=103.0841 H5-C1-H8= 92.4005 C2-H5-H8= 97.6455 H5-C3-H8= 99.3345 H4-H5-H8= 72.2599 H6-C1-H8=117.4082 H6-C3-H8=171.3168 H6-H5-H8= 88.3556 H7-C1-H8=166.5736 H7-H4-H8=119.655 H7-H5-H8=119.615 C2-C1-H9= 92.7804 C1-C3-H9=121.4549 C2-C3-H9= 90.1569 H4-C1-H9=118.5294 H4-C2-H9= 73.0657 H4-C3-H9=130.0977 H5-C1-H9=124.0065 H5-C2-H9= 75.0951 H5-C3-H9=137.4942 H5-H4-H9= 75.3461 H6-C1-H9= 68.8882 C2-H6-H9= 89.2231 C3-H9-H6= 89.1879 H4-H9-H6= 66.1257 H5-H6-H9= 66.1557 H7-C1-H9=117.3916 H7-C2-H9=171.275 H7-H4-H9= 88.3449 H7-H6-H9=119.74 C1-H8-H9= 65.8354 C2-H9-H8= 97.3251 H8-C3-H9=118.4237 H4-H8-H9= 80.7973 H5-H8-H9= 84.9782 H6-H9-H8=119.6989 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.2771461 9.4381881 7.9436294 Leave Link 202 at Mon Mar 23 09:45:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0590235827 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:45:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:45:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:45:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9849 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832698550563 Leave Link 401 at Mon Mar 23 09:45:52 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803098041636 DIIS: error= 4.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803098041636 IErMin= 1 ErrMin= 4.49D-04 ErrMax= 4.49D-04 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.66D-04 MaxDP=2.78D-03 OVMax= 2.71D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803159323834 Delta-E= -0.000061282198 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803159323834 IErMin= 2 ErrMin= 1.65D-04 ErrMax= 1.65D-04 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: 0.114D+00 0.886D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.114D+00 0.886D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=5.54D-04 DE=-6.13D-05 OVMax= 8.50D-04 Cycle 3 Pass 0 IDiag 1: E= -117.803161800234 Delta-E= -0.000002476400 Rises=F Damp=F DIIS: error= 8.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803161800234 IErMin= 3 ErrMin= 8.89D-05 ErrMax= 8.89D-05 EMaxC= 1.00D-01 BMatC= 3.52D-06 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02 0.352D+00 0.647D+00 Coeff: 0.123D-02 0.352D+00 0.647D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=2.87D-04 DE=-2.48D-06 OVMax= 3.63D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803162748155 Delta-E= -0.000000947921 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803162748155 IErMin= 4 ErrMin= 2.65D-05 ErrMax= 2.65D-05 EMaxC= 1.00D-01 BMatC= 3.70D-07 BMatP= 3.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.533D-01 0.267D+00 0.691D+00 Coeff: -0.116D-01 0.533D-01 0.267D+00 0.691D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=9.02D-05 DE=-9.48D-07 OVMax= 1.23D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803190051474 Delta-E= -0.000027303319 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803190051474 IErMin= 1 ErrMin= 6.91D-06 ErrMax= 6.91D-06 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 2.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=9.02D-05 DE=-2.73D-05 OVMax= 5.29D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803190062816 Delta-E= -0.000000011342 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803190062816 IErMin= 2 ErrMin= 4.41D-06 ErrMax= 4.41D-06 EMaxC= 1.00D-01 BMatC= 7.08D-09 BMatP= 2.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D+00 0.737D+00 Coeff: 0.263D+00 0.737D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.69D-07 MaxDP=1.60D-05 DE=-1.13D-08 OVMax= 2.14D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803190064693 Delta-E= -0.000000001877 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803190064693 IErMin= 3 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 7.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-01 0.324D+00 0.720D+00 Coeff: -0.446D-01 0.324D+00 0.720D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=5.71D-06 DE=-1.88D-09 OVMax= 9.13D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803190065365 Delta-E= -0.000000000672 Rises=F Damp=F DIIS: error= 6.33D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803190065365 IErMin= 4 ErrMin= 6.33D-07 ErrMax= 6.33D-07 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 2.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-01 0.380D-01 0.235D+00 0.766D+00 Coeff: -0.389D-01 0.380D-01 0.235D+00 0.766D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=2.05D-06 DE=-6.72D-10 OVMax= 3.16D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803190065419 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803190065419 IErMin= 5 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 6.17D-12 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-02-0.409D-01-0.785D-01 0.411D-01 0.107D+01 Coeff: 0.354D-02-0.409D-01-0.785D-01 0.411D-01 0.107D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.98D-08 MaxDP=1.07D-06 DE=-5.35D-11 OVMax= 1.41D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803190065424 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803190065424 IErMin= 6 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 5.07D-13 BMatP= 6.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-02-0.171D-01-0.367D-01 0.220D-02 0.435D+00 0.614D+00 Coeff: 0.221D-02-0.171D-01-0.367D-01 0.220D-02 0.435D+00 0.614D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.62D-09 MaxDP=1.05D-07 DE=-4.63D-12 OVMax= 1.26D-07 SCF Done: E(UB+HF-LYP) = -117.803190065 A.U. after 10 cycles Convg = 0.5621D-08 -V/T = 2.0085 S**2 = 0.9849 KE= 1.168057196828D+02 PE=-4.102476311459D+02 EE= 1.065796978151D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9849, after 0.0525 Leave Link 502 at Mon Mar 23 09:46:09 2009, MaxMem= 157286400 cpu: 15.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:46:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:46:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:46:18 2009, MaxMem= 157286400 cpu: 4.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.31362108D-01-1.56914923D-05-8.06609213D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001495 0.000001407 0.000032866 2 6 -0.000166480 -0.000002068 -0.000040412 3 6 0.000499326 -0.000098794 0.000305769 4 1 0.000003849 -0.000003113 0.000004000 5 1 -0.000001762 0.000004730 -0.000000393 6 1 -0.000013181 0.000108362 0.000040959 7 1 0.000162716 -0.000052738 -0.000029919 8 1 0.000044819 0.000072895 0.000042599 9 1 -0.000530781 -0.000030680 -0.000355469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530781 RMS 0.000176907 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) 0.000001( 10) 0.000033( 19) 2 C -0.000166( 2) -0.000002( 11) -0.000040( 20) 3 C 0.000499( 3) -0.000099( 12) 0.000306( 21) 4 H 0.000004( 4) -0.000003( 13) 0.000004( 22) 5 H -0.000002( 5) 0.000005( 14) 0.000000( 23) 6 H -0.000013( 6) 0.000108( 15) 0.000041( 24) 7 H 0.000163( 7) -0.000053( 16) -0.000030( 25) 8 H 0.000045( 8) 0.000073( 17) 0.000043( 26) 9 H -0.000531( 9) -0.000031( 18) -0.000355( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000530781 RMS 0.000176907 Leave Link 716 at Mon Mar 23 09:46:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 6 Step number 4 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48072 Y1 0.00014 0.41977 Z1 -0.00741 -0.00075 0.48897 X2 -0.08143 0.00631 -0.00530 0.62065 Y2 -0.00289 -0.03449 -0.00143 0.03076 0.04433 Z2 0.00758 0.00296 -0.24042 0.01080 0.00685 X3 -0.19932 -0.00756 0.07132 0.02093 0.01023 Y3 0.00058 -0.03741 0.00058 -0.02801 -0.00387 Z3 0.06177 0.00115 -0.11660 0.03974 0.01525 X4 -0.09960 -0.10234 -0.03707 -0.00044 -0.00079 Y4 -0.09756 -0.17610 -0.05981 0.00126 0.00252 Z4 -0.03699 -0.06265 -0.06190 -0.01738 -0.01892 X5 -0.10022 0.10274 -0.03686 0.00227 0.00201 Y5 0.09819 -0.17624 0.05997 -0.00533 0.00093 Z5 -0.03728 0.06281 -0.06182 -0.01569 0.01959 X6 0.00567 -0.00682 0.00709 -0.26787 -0.02258 Y6 0.00114 0.00451 0.00143 -0.02766 -0.00874 Z6 -0.02040 -0.00356 -0.00529 -0.12957 -0.01201 X7 0.00487 0.00030 -0.00407 -0.26515 -0.00653 Y7 0.00110 -0.00370 0.00002 -0.00470 -0.00668 Z7 0.02536 0.00081 -0.00636 0.11661 0.00459 X8 0.00374 0.00089 0.02790 -0.00906 -0.00055 Y8 0.00002 -0.00055 -0.00101 0.01164 0.00181 Z8 -0.00369 -0.00372 -0.00168 0.00889 -0.00876 X9 -0.01444 0.00634 -0.01561 -0.01990 -0.00967 Y9 -0.00072 0.00421 0.00100 0.01573 0.00420 Z9 0.01106 0.00295 0.00510 -0.00811 -0.00517 Z2 X3 Y3 Z3 X4 Z2 0.56159 X3 0.00698 0.54961 Y3 0.00196 -0.02041 0.04926 Z3 -0.01004 0.03675 -0.03989 0.61993 X4 -0.00305 -0.02275 -0.01719 -0.00568 0.11663 Y4 -0.00193 -0.00083 0.00329 0.00229 0.10777 Z4 -0.01796 0.00817 0.00801 0.00450 0.04206 X5 -0.00493 -0.02389 0.01715 -0.00682 0.00711 Y5 0.00245 0.00350 0.00267 -0.00164 0.01182 Z5 -0.01897 0.00690 -0.00792 0.00385 0.00276 X6 -0.13650 -0.00840 0.01219 -0.00270 -0.00011 Y6 -0.01572 0.00237 0.00024 -0.00454 -0.00024 Z6 -0.13750 -0.01069 0.00721 -0.00496 -0.00077 X7 0.12539 -0.01557 0.01523 -0.00023 0.00106 Y7 0.00770 -0.00845 0.00464 -0.01212 0.00059 Z7 -0.12834 0.00323 -0.00873 -0.01067 -0.00051 X8 -0.00510 -0.05511 -0.00183 0.00521 0.00095 Y8 -0.00023 0.00106 -0.01179 0.01734 0.00077 Z8 -0.01552 -0.00238 0.02382 -0.35822 0.00073 X9 -0.00115 -0.24549 0.02230 -0.12804 -0.00284 Y9 -0.00404 0.02010 -0.00703 0.02216 -0.00038 Z9 0.00717 -0.12030 0.01495 -0.12779 0.00154 Y4 Z4 X5 Y5 Z5 Y4 0.19882 Z4 0.06603 0.07378 X5 -0.01178 0.00277 0.11704 Y5 -0.02675 0.00719 -0.10832 0.19937 Z5 -0.00723 0.00432 0.04226 -0.06627 0.07388 X6 0.00119 0.00024 -0.00074 0.00169 -0.00037 Y6 -0.00119 -0.00054 -0.00049 -0.00075 0.00016 Z6 0.00058 -0.00336 -0.00068 0.00048 -0.00341 X7 -0.00019 0.00082 -0.00091 0.00127 -0.00017 Y7 0.00073 0.00076 -0.00105 0.00169 -0.00104 Z7 -0.00055 0.00067 0.00103 -0.00085 0.00156 X8 -0.00055 -0.00032 0.00091 0.00019 -0.00015 Y8 0.00055 0.00002 -0.00100 0.00037 -0.00022 Z8 0.00008 0.00067 0.00053 0.00046 0.00064 X9 0.00068 0.00062 -0.00158 -0.00301 0.00174 Y9 -0.00186 0.00010 0.00075 -0.00129 0.00010 Z9 0.00053 -0.00071 0.00271 -0.00180 -0.00004 X6 Y6 Z6 X7 Y7 X6 0.28096 Y6 0.02959 0.00463 Z6 0.14153 0.01590 0.13661 X7 -0.01996 -0.00254 0.01044 0.27942 Y7 -0.00456 0.00211 -0.00258 0.00862 0.00411 Z7 -0.01058 -0.00053 0.01217 -0.13124 -0.00435 X8 0.00146 -0.00038 0.00312 0.00230 0.00028 Y8 -0.00235 -0.00095 -0.00295 -0.00866 0.00042 Z8 -0.00173 0.00456 0.00489 -0.00698 0.00724 X9 0.00900 -0.00179 0.00701 0.01394 0.00817 Y9 -0.00836 0.00015 -0.00307 -0.00750 -0.00332 Z9 0.00302 -0.00071 0.00085 0.00604 0.00436 Z7 X8 Y8 Z8 X9 Z7 0.12661 X8 0.00317 0.05212 Y8 0.00318 -0.00110 0.00660 Z8 0.00964 -0.00871 -0.01762 0.36818 X9 -0.00707 0.00269 -0.00038 0.01334 0.25862 Y9 0.00641 0.00303 0.00354 -0.00606 -0.02264 Z9 -0.00526 -0.02512 0.00148 -0.00860 0.12916 Y9 Z9 Y9 0.00140 Z9 -0.01660 0.12929 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 53.68737 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 2 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00840 0.00000 0.00000 -0.00005 -0.00004 0.00836 Y1 0.00058 0.00001 -0.00001 -0.00002 -0.00002 0.00056 Z1 0.00369 0.00001 0.00001 -0.00006 -0.00004 0.00365 X2 0.00663 -0.00008 0.00001 -0.00003 -0.00002 0.00661 Y2 0.00332 0.00000 0.00003 -0.00012 -0.00009 0.00323 Z2 2.81905 -0.00003 -0.00005 -0.00003 -0.00008 2.81896 X3 2.51855 0.00001 -0.00001 0.00019 0.00018 2.51873 Y3 -0.00117 0.00000 0.00002 -0.00041 -0.00040 -0.00156 Z3 -1.27078 0.00000 0.00002 0.00018 0.00020 -1.27059 X4 -1.12501 0.00000 0.00001 -0.00031 -0.00031 -1.12532 Y4 -1.63999 -0.00001 -0.00001 0.00019 0.00018 -1.63981 Z4 -0.68356 0.00000 0.00000 -0.00001 -0.00001 -0.68357 X5 -1.11754 0.00002 0.00004 0.00027 0.00031 -1.11722 Y5 1.64091 -0.00002 -0.00005 0.00030 0.00026 1.64117 Z5 -0.69651 0.00001 0.00004 -0.00015 -0.00011 -0.69662 X6 1.75146 0.00000 -0.00010 -0.00041 -0.00052 1.75094 Y6 0.24028 0.00017 0.00016 0.00534 0.00550 0.24578 Z6 3.89742 0.00009 0.00018 -0.00025 -0.00007 3.89735 X7 -1.77315 0.00024 -0.00008 0.00091 0.00083 -1.77231 Y7 -0.15578 -0.00009 -0.00028 -0.00155 -0.00183 -0.15761 Z7 3.85182 -0.00003 0.00031 -0.00003 0.00028 3.85210 X8 2.63529 0.00007 0.00019 0.00025 0.00043 2.63573 Y8 0.15421 0.00010 0.00009 0.00434 0.00443 0.15864 Z8 -3.32516 0.00012 -0.00016 0.00056 0.00039 -3.32477 X9 4.27118 -0.00011 -0.00007 -0.00209 -0.00216 4.26902 Y9 -0.23441 -0.00017 -0.00036 -0.00212 -0.00248 -0.23689 Z9 -0.20073 -0.00013 -0.00019 -0.00116 -0.00134 -0.20207 Item Value Threshold Pt 6 Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.005498 0.001800 NO RMS Displacement 0.001584 0.001200 NO Predicted change in energy=-1.250940D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:46:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004425 0.000296 0.001929 2 2 C 0 0.003497 0.001708 1.491730 3 3 C 0 1.332855 -0.000826 -0.672365 4 4 H 0 -0.595494 -0.867751 -0.361731 5 5 H 0 -0.591210 0.868468 -0.368633 6 6 H 0 0.926560 0.130062 2.062389 7 7 H 0 -0.937868 -0.083406 2.038442 8 8 H 0 1.394766 0.083949 -1.759393 9 9 H 0 2.259068 -0.125354 -0.106929 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004425 0.000296 0.001929 2 6 0 0.003497 0.001708 1.491730 3 6 0 1.332855 -0.000826 -0.672365 4 1 0 -0.595494 -0.867751 -0.361731 5 1 0 -0.591210 0.868468 -0.368633 6 1 0 0.926560 0.130062 2.062389 7 1 0 -0.937868 -0.083406 2.038442 8 1 0 1.394766 0.083949 -1.759393 9 1 0 2.259068 -0.125354 -0.106929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489802 0.000000 3 C 1.489765 2.539784 0.000000 4 H 1.116090 2.133089 2.136956 0.000000 5 H 1.116163 2.136797 2.133061 1.736237 0.000000 6 H 2.261120 1.092781 2.767867 3.031276 2.959516 7 H 2.245508 1.091928 3.537156 2.548185 2.611560 8 H 2.245507 3.537258 1.092085 2.611575 2.548290 9 H 2.260764 2.767572 1.092289 2.960506 3.029893 6 7 8 9 6 H 0.000000 7 H 1.876762 0.000000 8 H 3.850631 4.460127 0.000000 9 H 2.558663 3.850296 1.876555 0.000000 Interatomic angles: C2-C1-C3=116.9475 C2-C1-H4=109.0405 C3-C1-H4=109.3443 C2-H4-C3= 72.9954 C2-C1-H5=109.325 C3-C1-H5=109.0366 C2-H5-C3= 72.9991 H4-C1-H5=102.1185 C2-H4-H5= 66.1189 C3-H5-H4= 66.1253 C1-C2-H6=121.4526 C3-C1-H6= 92.7993 C3-C2-H6= 90.1694 H4-C1-H6=124.1088 H4-C2-H6=137.6314 H4-C3-H6= 75.1138 H5-C1-H6=118.3937 H5-C2-H6=129.9484 H5-C3-H6= 73.0002 H4-H5-H6= 75.4337 C1-C2-H7=120.0759 C3-C1-H7=141.6887 C3-C2-H7=151.3764 H4-C1-H7= 92.3472 H4-C2-H7= 99.2758 C3-H4-H7= 97.6599 H5-C1-H7= 96.0937 H5-C2-H7=103.1552 C3-H5-H7= 95.8796 H5-H4-H7= 72.3185 C1-H7-H6= 65.8238 H6-C2-H7=118.4189 C3-H6-H7= 97.3447 H4-H7-H6= 85.0407 H5-H7-H6= 80.7023 C2-C1-H8=141.6953 C1-C3-H8=120.0672 C2-C3-H8=151.3695 H4-C1-H8= 96.0969 C2-H4-H8= 95.8821 H4-C3-H8=103.1404 H5-C1-H8= 92.3514 C2-H5-H8= 97.6647 H5-C3-H8= 99.2785 H4-H5-H8= 72.3161 H6-C1-H8=117.3949 H6-C3-H8=171.1566 H6-H5-H8= 88.3848 H7-C1-H8=166.5527 H7-H4-H8=119.6249 H7-H5-H8=119.6215 C2-C1-H9= 92.7986 C1-C3-H9=121.4604 C2-C3-H9= 90.1637 H4-C1-H9=118.4993 H4-C2-H9= 73.036 H4-C3-H9=130.0668 H5-C1-H9=124.0173 H5-C2-H9= 75.0806 H5-C3-H9=137.5294 H5-H4-H9= 75.3567 H6-C1-H9= 68.9213 C2-H6-H9= 89.1652 C3-H9-H6= 89.1926 H4-H9-H6= 66.1626 H5-H6-H9= 66.1437 H7-C1-H9=117.3934 H7-C2-H9=171.2113 H7-H4-H9= 88.3552 H7-H6-H9=119.6821 C1-H8-H9= 65.8147 C2-H9-H8= 97.3637 H8-C3-H9=118.4272 H4-H8-H9= 80.7401 H5-H8-H9= 84.9914 H6-H9-H8=119.7088 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.2826380 9.4383480 7.9444058 Leave Link 202 at Mon Mar 23 09:46:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0635367543 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:46:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:46:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:46:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9849 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832784663624 Leave Link 401 at Mon Mar 23 09:46:30 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803162991137 DIIS: error= 8.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803162991137 IErMin= 1 ErrMin= 8.43D-05 ErrMax= 8.43D-05 EMaxC= 1.00D-01 BMatC= 3.12D-06 BMatP= 3.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=6.33D-04 OVMax= 6.78D-04 Cycle 2 Pass 0 IDiag 1: E= -117.803164754066 Delta-E= -0.000001762929 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803164754066 IErMin= 2 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 3.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-01 0.103D+01 Coeff: -0.306D-01 0.103D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.04D-06 MaxDP=1.03D-04 DE=-1.76D-06 OVMax= 1.79D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -117.803191880384 Delta-E= -0.000027126318 Rises=F Damp=F DIIS: error= 9.33D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803191880384 IErMin= 1 ErrMin= 9.33D-06 ErrMax= 9.33D-06 EMaxC= 1.00D-01 BMatC= 7.81D-08 BMatP= 7.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.04D-06 MaxDP=1.03D-04 DE=-2.71D-05 OVMax= 8.96D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803191887995 Delta-E= -0.000000007611 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803191887995 IErMin= 1 ErrMin= 9.33D-06 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 7.23D-08 BMatP= 7.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D+00 0.511D+00 Coeff: 0.489D+00 0.511D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=5.41D-05 DE=-7.61D-09 OVMax= 4.51D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803191907603 Delta-E= -0.000000019608 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803191907603 IErMin= 3 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 7.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-01 0.642D-01 0.968D+00 Coeff: -0.321D-01 0.642D-01 0.968D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.12D-07 MaxDP=7.43D-06 DE=-1.96D-08 OVMax= 1.01D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803191908116 Delta-E= -0.000000000513 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803191908116 IErMin= 4 ErrMin= 4.81D-07 ErrMax= 4.81D-07 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-01-0.122D-01 0.259D+00 0.791D+00 Coeff: -0.382D-01-0.122D-01 0.259D+00 0.791D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=2.26D-06 DE=-5.13D-10 OVMax= 3.87D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803191908168 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803191908168 IErMin= 5 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.951D-02-0.129D-01-0.377D-01 0.291D+00 0.769D+00 Coeff: -0.951D-02-0.129D-01-0.377D-01 0.291D+00 0.769D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.59D-08 MaxDP=1.08D-06 DE=-5.23D-11 OVMax= 1.37D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803191908178 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 8.53D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803191908178 IErMin= 6 ErrMin= 8.53D-08 ErrMax= 8.53D-08 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 2.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-02-0.322D-02-0.500D-01 0.603D-04 0.283D+00 0.769D+00 Coeff: 0.176D-02-0.322D-02-0.500D-01 0.603D-04 0.283D+00 0.769D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=2.60D-07 DE=-9.21D-12 OVMax= 3.79D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803191908179 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.85D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803191908179 IErMin= 7 ErrMin= 1.85D-08 ErrMax= 1.85D-08 EMaxC= 1.00D-01 BMatC= 7.33D-14 BMatP= 2.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D-03-0.540D-03-0.133D-01-0.924D-02 0.566D-01 0.232D+00 Coeff-Com: 0.734D+00 Coeff: 0.833D-03-0.540D-03-0.133D-01-0.924D-02 0.566D-01 0.232D+00 Coeff: 0.734D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.57D-09 MaxDP=4.49D-08 DE=-1.19D-12 OVMax= 6.73D-08 SCF Done: E(UB+HF-LYP) = -117.803191908 A.U. after 9 cycles Convg = 0.2565D-08 -V/T = 2.0085 S**2 = 0.9849 KE= 1.168074304152D+02 PE=-4.102578350809D+02 EE= 1.065836760032D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9849, after 0.0524 Leave Link 502 at Mon Mar 23 09:46:47 2009, MaxMem= 157286400 cpu: 15.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:46:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:46:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:46:59 2009, MaxMem= 157286400 cpu: 4.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.31207117D-01 8.07717142D-04-8.05657593D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003852 0.000001649 0.000009848 2 6 0.000046643 0.000036863 -0.000029386 3 6 -0.000269914 0.000032370 -0.000226136 4 1 0.000000312 -0.000000837 0.000000545 5 1 0.000006744 -0.000006016 0.000004019 6 1 -0.000070926 0.000097559 -0.000012770 7 1 0.000017305 -0.000076660 0.000022657 8 1 0.000028632 0.000056947 0.000108330 9 1 0.000237353 -0.000141876 0.000122894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269914 RMS 0.000097832 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000004( 1) 0.000002( 10) 0.000010( 19) 2 C 0.000047( 2) 0.000037( 11) -0.000029( 20) 3 C -0.000270( 3) 0.000032( 12) -0.000226( 21) 4 H 0.000000( 4) -0.000001( 13) 0.000001( 22) 5 H 0.000007( 5) -0.000006( 14) 0.000004( 23) 6 H -0.000071( 6) 0.000098( 15) -0.000013( 24) 7 H 0.000017( 7) -0.000077( 16) 0.000023( 25) 8 H 0.000029( 8) 0.000057( 17) 0.000108( 26) 9 H 0.000237( 9) -0.000142( 18) 0.000123( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000269914 RMS 0.000097832 Leave Link 716 at Mon Mar 23 09:47:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 6 Step number 5 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48073 Y1 0.00014 0.41975 Z1 -0.00744 -0.00066 0.48879 X2 -0.08119 0.00602 -0.00595 0.63454 Y2 -0.00285 -0.03450 -0.00174 0.03395 0.04494 Z2 0.00759 0.00298 -0.24058 0.01195 0.00703 X3 -0.20028 -0.00535 0.06896 -0.01315 -0.00069 Y3 0.00074 -0.03774 0.00080 -0.02158 -0.00198 Z3 0.06112 0.00251 -0.11757 0.01391 0.00761 X4 -0.09960 -0.10233 -0.03710 -0.00051 -0.00084 Y4 -0.09756 -0.17611 -0.05979 0.00134 0.00255 Z4 -0.03699 -0.06264 -0.06193 -0.01748 -0.01896 X5 -0.10020 0.10269 -0.03674 0.00235 0.00212 Y5 0.09818 -0.17618 0.05984 -0.00547 0.00079 Z5 -0.03728 0.06279 -0.06177 -0.01560 0.01965 X6 0.00562 -0.00684 0.00769 -0.27305 -0.02350 Y6 0.00113 0.00452 0.00145 -0.02833 -0.00890 Z6 -0.02046 -0.00352 -0.00496 -0.13360 -0.01283 X7 0.00470 0.00059 -0.00399 -0.27337 -0.00866 Y7 0.00108 -0.00371 0.00028 -0.00691 -0.00707 Z7 0.02542 0.00073 -0.00648 0.11990 0.00538 X8 0.00372 0.00097 0.02774 -0.00940 -0.00077 Y8 0.00000 -0.00052 -0.00097 0.01063 0.00157 Z8 -0.00363 -0.00374 -0.00218 0.01419 -0.00774 X9 -0.01348 0.00412 -0.01316 0.01379 0.00122 Y9 -0.00085 0.00450 0.00079 0.01035 0.00260 Z9 0.01167 0.00155 0.00668 0.01268 0.00161 Z2 X3 Y3 Z3 X4 Z2 0.56163 X3 0.00206 0.55762 Y3 0.00277 -0.02625 0.05093 Z3 -0.01333 0.05853 -0.04638 0.64508 X4 -0.00308 -0.02333 -0.01712 -0.00596 0.11662 Y4 -0.00191 -0.00068 0.00328 0.00233 0.10777 Z4 -0.01799 0.00780 0.00805 0.00435 0.04205 X5 -0.00487 -0.02187 0.01690 -0.00575 0.00713 Y5 0.00237 0.00119 0.00295 -0.00284 0.01180 Z5 -0.01894 0.00765 -0.00801 0.00422 0.00276 X6 -0.13675 0.01102 0.00891 0.01063 -0.00002 Y6 -0.01578 0.00386 -0.00005 -0.00339 -0.00024 Z6 -0.13777 0.00172 0.00501 0.00392 -0.00072 X7 0.12454 -0.00133 0.01220 0.01179 0.00104 Y7 0.00760 0.00003 0.00321 -0.00633 0.00063 Z7 -0.12805 -0.00416 -0.00729 -0.01642 -0.00052 X8 -0.00522 -0.05765 -0.00154 0.00399 0.00092 Y8 -0.00032 0.00340 -0.01224 0.01915 0.00078 Z8 -0.01521 -0.02020 0.02691 -0.37073 0.00065 X9 0.00377 -0.25102 0.02775 -0.14826 -0.00225 Y9 -0.00473 0.02450 -0.00837 0.02733 -0.00044 Z9 0.01024 -0.12237 0.01814 -0.13952 0.00192 Y4 Z4 X5 Y5 Z5 Y4 0.19882 Z4 0.06603 0.07378 X5 -0.01179 0.00279 0.11697 Y5 -0.02674 0.00717 -0.10824 0.19928 Z5 -0.00723 0.00433 0.04223 -0.06623 0.07387 X6 0.00114 0.00033 -0.00097 0.00198 -0.00049 Y6 -0.00119 -0.00054 -0.00049 -0.00075 0.00016 Z6 0.00054 -0.00331 -0.00078 0.00061 -0.00346 X7 -0.00021 0.00083 -0.00078 0.00114 -0.00014 Y7 0.00071 0.00080 -0.00116 0.00182 -0.00109 Z7 -0.00053 0.00065 0.00103 -0.00086 0.00157 X8 -0.00053 -0.00034 0.00101 0.00008 -0.00011 Y8 0.00054 0.00002 -0.00100 0.00038 -0.00022 Z8 0.00013 0.00060 0.00071 0.00024 0.00073 X9 0.00053 0.00101 -0.00364 -0.00064 0.00097 Y9 -0.00185 0.00007 0.00097 -0.00155 0.00018 Z9 0.00043 -0.00046 0.00139 -0.00029 -0.00054 X6 Y6 Z6 X7 Y7 X6 0.28230 Y6 0.02985 0.00466 Z6 0.14281 0.01610 0.13770 X7 -0.01637 -0.00215 0.01302 0.28381 Y7 -0.00400 0.00222 -0.00204 0.01016 0.00434 Z7 -0.01186 -0.00068 0.01119 -0.13313 -0.00489 X8 0.00188 -0.00037 0.00333 0.00224 0.00048 Y8 -0.00196 -0.00090 -0.00265 -0.00808 0.00059 Z8 -0.00328 0.00429 0.00351 -0.01049 0.00660 X9 -0.01041 -0.00325 -0.00533 0.00006 -0.00031 Y9 -0.00557 0.00039 -0.00122 -0.00500 -0.00211 Z9 -0.00908 -0.00161 -0.00681 -0.00242 -0.00092 Z7 X8 Y8 Z8 X9 Z7 0.12738 X8 0.00312 0.05198 Y8 0.00295 -0.00108 0.00667 Z8 0.01093 -0.00906 -0.01802 0.36990 X9 0.00022 0.00530 -0.00270 0.03111 0.26165 Y9 0.00521 0.00277 0.00391 -0.00867 -0.02672 Z9 -0.00078 -0.02345 0.00005 0.00245 0.12967 Y9 Z9 Y9 0.00247 Z9 -0.01896 0.12874 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 158.62275 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 9 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00836 0.00000 -0.00001 0.00000 0.00000 0.00836 Y1 0.00056 0.00000 0.00000 0.00001 0.00001 0.00057 Z1 0.00365 0.00000 -0.00001 0.00001 0.00001 0.00365 X2 0.00661 0.00003 0.00000 0.00004 0.00004 0.00665 Y2 0.00323 0.00001 -0.00001 0.00019 0.00017 0.00340 Z2 2.81896 0.00001 -0.00001 0.00004 0.00002 2.81899 X3 2.51873 0.00000 0.00004 -0.00001 0.00003 2.51876 Y3 -0.00156 0.00000 -0.00006 0.00020 0.00014 -0.00143 Z3 -1.27059 -0.00001 0.00004 -0.00003 0.00000 -1.27058 X4 -1.12532 0.00000 -0.00005 0.00021 0.00016 -1.12516 Y4 -1.63981 0.00000 0.00003 -0.00018 -0.00016 -1.63997 Z4 -0.68357 0.00000 0.00000 0.00016 0.00016 -0.68341 X5 -1.11722 -0.00001 0.00004 -0.00028 -0.00024 -1.11746 Y5 1.64117 0.00001 0.00005 -0.00013 -0.00008 1.64109 Z5 -0.69662 0.00000 -0.00002 -0.00010 -0.00012 -0.69673 X6 1.75094 -0.00007 -0.00008 -0.00011 -0.00019 1.75075 Y6 0.24578 0.00002 0.00082 -0.00086 -0.00004 0.24574 Z6 3.89735 -0.00004 -0.00002 -0.00017 -0.00019 3.89716 X7 -1.77231 -0.00004 0.00011 -0.00026 -0.00015 -1.77247 Y7 -0.15761 -0.00004 -0.00027 -0.00179 -0.00206 -0.15968 Z7 3.85210 0.00002 0.00004 -0.00005 -0.00001 3.85209 X8 2.63573 0.00001 0.00006 0.00010 0.00016 2.63588 Y8 0.15864 0.00001 0.00067 -0.00103 -0.00036 0.15828 Z8 -3.32477 0.00006 0.00004 0.00006 0.00010 -3.32467 X9 4.26902 -0.00002 -0.00043 -0.00009 -0.00052 4.26850 Y9 -0.23689 -0.00003 -0.00034 -0.00074 -0.00109 -0.23797 Z9 -0.20207 -0.00002 -0.00026 -0.00006 -0.00032 -0.20239 Item Value Threshold Pt 6 Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002064 0.001800 NO RMS Displacement 0.000482 0.001200 YES Predicted change in energy=-7.265696D-08 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:47:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004422 0.000301 0.001933 2 2 C 0 0.003520 0.001799 1.491743 3 3 C 0 1.332869 -0.000755 -0.672364 4 4 H 0 -0.595409 -0.867834 -0.361647 5 5 H 0 -0.591335 0.868425 -0.368696 6 6 H 0 0.926458 0.130040 2.062287 7 7 H 0 -0.937949 -0.084498 2.038436 8 8 H 0 1.394849 0.083757 -1.759340 9 9 H 0 2.258793 -0.125930 -0.107099 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004422 0.000301 0.001933 2 6 0 0.003520 0.001799 1.491743 3 6 0 1.332869 -0.000755 -0.672364 4 1 0 -0.595409 -0.867834 -0.361647 5 1 0 -0.591335 0.868425 -0.368696 6 1 0 0.926458 0.130040 2.062287 7 1 0 -0.937949 -0.084498 2.038436 8 1 0 1.394849 0.083757 -1.759340 9 1 0 2.258793 -0.125930 -0.107099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489811 0.000000 3 C 1.489781 2.539791 0.000000 4 H 1.116085 2.133081 2.136968 0.000000 5 H 1.116213 2.136850 2.133131 1.736278 0.000000 6 H 2.260982 1.092603 2.767777 3.031054 2.959491 7 H 2.245573 1.092101 3.537240 2.547812 2.611989 8 H 2.245514 3.537239 1.092017 2.611551 2.548435 9 H 2.260533 2.767466 1.092029 2.960015 3.029918 6 7 8 9 6 H 0.000000 7 H 1.876862 0.000000 8 H 3.850502 4.460197 0.000000 9 H 2.558686 3.850220 1.876237 0.000000 Interatomic angles: C2-C1-C3=116.9463 C2-C1-H4=109.0395 C3-C1-H4=109.3443 C2-H4-C3= 72.9955 C2-C1-H5=109.3256 C3-C1-H5=109.038 C2-H5-C3= 72.9969 H4-C1-H5=102.1188 C2-H4-H5= 66.1204 C3-H5-H4= 66.1235 C1-C2-H6=121.4526 C3-C1-H6= 92.8001 C3-C2-H6= 90.168 H4-C1-H6=124.1016 H4-C2-H6=137.625 H4-C3-H6= 75.1089 H5-C1-H6=118.3989 H5-C2-H6=129.9553 H5-C3-H6= 73.0005 H4-H5-H6= 75.4263 C1-C2-H7=120.0682 C3-C1-H7=141.6891 C3-C2-H7=151.3635 H4-C1-H7= 92.3222 H4-C2-H7= 99.2465 C3-H4-H7= 97.6739 H5-C1-H7= 96.1143 H5-C2-H7=103.1734 C3-H5-H7= 95.8683 H5-H4-H7= 72.3434 C1-H7-H6= 65.8162 H6-C2-H7=118.4296 C3-H6-H7= 97.3485 H4-H7-H6= 85.0413 H5-H7-H6= 80.6879 C2-C1-H8=141.6919 C1-C3-H8=120.0715 C2-C3-H8=151.3753 H4-C1-H8= 96.0952 C2-H4-H8= 95.8823 H4-C3-H8=103.1408 H5-C1-H8= 92.3581 C2-H5-H8= 97.6583 H5-C3-H8= 99.2861 H4-H5-H8= 72.3108 H6-C1-H8=117.394 H6-C3-H8=171.1697 H6-H5-H8= 88.3788 H7-C1-H8=166.5522 H7-H4-H8=119.643 H7-H5-H8=119.6026 C2-C1-H9= 92.8025 C1-C3-H9=121.4575 C2-C3-H9= 90.1633 H4-C1-H9=118.4786 H4-C2-H9= 73.0236 H4-C3-H9=130.0396 H5-C1-H9=124.0344 H5-C2-H9= 75.0829 H5-C3-H9=137.5499 H5-H4-H9= 75.3714 H6-C1-H9= 68.9284 C2-H6-H9= 89.1619 C3-H9-H6= 89.192 H4-H9-H6= 66.1646 H5-H6-H9= 66.1444 H7-C1-H9=117.3966 H7-C2-H9=171.1442 H7-H4-H9= 88.3708 H7-H6-H9=119.6728 C1-H8-H9= 65.8113 C2-H9-H8= 97.3744 H8-C3-H9=118.4236 H4-H8-H9= 80.729 H5-H8-H9= 84.9945 H6-H9-H8=119.7146 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.2843731 9.4382368 7.9444927 Leave Link 202 at Mon Mar 23 09:47:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0642840348 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Mar 23 09:47:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 23 09:47:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 23 09:47:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9849 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832800650138 Leave Link 401 at Mon Mar 23 09:47:12 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803164682988 DIIS: error= 2.65D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803164682988 IErMin= 1 ErrMin= 2.65D-05 ErrMax= 2.65D-05 EMaxC= 1.00D-01 BMatC= 3.19D-07 BMatP= 3.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.94D-06 MaxDP=2.46D-04 OVMax= 2.48D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 2 Pass 1 IDiag 1: E= -117.803191945416 Delta-E= -0.000027262428 Rises=F Damp=F DIIS: error= 6.42D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803191945416 IErMin= 1 ErrMin= 6.42D-06 ErrMax= 6.42D-06 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.94D-06 MaxDP=2.46D-04 DE=-2.73D-05 OVMax= 5.80D-05 Cycle 3 Pass 1 IDiag 1: E= -117.803191956011 Delta-E= -0.000000010595 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803191956011 IErMin= 2 ErrMin= 3.56D-06 ErrMax= 3.56D-06 EMaxC= 1.00D-01 BMatC= 6.72D-09 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D+00 0.737D+00 Coeff: 0.263D+00 0.737D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.60D-07 MaxDP=1.74D-05 DE=-1.06D-08 OVMax= 2.19D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803191957675 Delta-E= -0.000000001664 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803191957675 IErMin= 3 ErrMin= 1.98D-06 ErrMax= 1.98D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 6.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-01 0.340D+00 0.721D+00 Coeff: -0.616D-01 0.340D+00 0.721D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.85D-07 MaxDP=7.44D-06 DE=-1.66D-09 OVMax= 1.04D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803191958350 Delta-E= -0.000000000675 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803191958350 IErMin= 4 ErrMin= 3.36D-07 ErrMax= 3.36D-07 EMaxC= 1.00D-01 BMatC= 5.52D-11 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-01 0.157D-01 0.122D+00 0.889D+00 Coeff: -0.271D-01 0.157D-01 0.122D+00 0.889D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=2.32D-06 DE=-6.75D-10 OVMax= 2.92D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803191958377 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803191958377 IErMin= 5 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 5.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.805D-04-0.408D-01-0.588D-01 0.280D+00 0.820D+00 Coeff: 0.805D-04-0.408D-01-0.588D-01 0.280D+00 0.820D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.62D-08 MaxDP=1.03D-06 DE=-2.67D-11 OVMax= 1.29D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803191958381 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.45D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803191958381 IErMin= 6 ErrMin= 7.45D-08 ErrMax= 7.45D-08 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-02-0.200D-01-0.359D-01 0.641D-01 0.379D+00 0.611D+00 Coeff: 0.208D-02-0.200D-01-0.359D-01 0.641D-01 0.379D+00 0.611D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.89D-07 DE=-3.87D-12 OVMax= 2.37D-07 Cycle 8 Pass 1 IDiag 1: E= -117.803191958381 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.51D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803191958381 IErMin= 7 ErrMin= 9.51D-09 ErrMax= 9.51D-09 EMaxC= 1.00D-01 BMatC= 3.13D-14 BMatP= 1.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-03-0.346D-02-0.707D-02 0.367D-02 0.610D-01 0.165D+00 Coeff-Com: 0.780D+00 Coeff: 0.583D-03-0.346D-02-0.707D-02 0.367D-02 0.610D-01 0.165D+00 Coeff: 0.780D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.69D-09 MaxDP=2.38D-08 DE=-3.98D-13 OVMax= 4.11D-08 SCF Done: E(UB+HF-LYP) = -117.803191958 A.U. after 8 cycles Convg = 0.1689D-08 -V/T = 2.0085 S**2 = 0.9849 KE= 1.168077734697D+02 PE=-4.102595694972D+02 EE= 1.065843200343D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9849, after 0.0524 Leave Link 502 at Mon Mar 23 09:47:29 2009, MaxMem= 157286400 cpu: 14.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 23 09:47:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 23 09:47:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Mon Mar 23 09:47:38 2009, MaxMem= 157286400 cpu: 4.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.31097889D-01 2.25245545D-04-8.05683092D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003589 0.000028874 -0.000006308 2 6 -0.000155979 -0.000004406 -0.000053254 3 6 -0.000419960 0.000039275 -0.000264024 4 1 -0.000000745 -0.000001750 -0.000000658 5 1 0.000022683 -0.000030328 0.000011845 6 1 0.000022402 0.000116321 0.000057770 7 1 0.000126253 -0.000056380 -0.000025187 8 1 0.000020508 0.000068423 0.000061621 9 1 0.000388427 -0.000160027 0.000218196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419960 RMS 0.000142385 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000004( 1) 0.000029( 10) -0.000006( 19) 2 C -0.000156( 2) -0.000004( 11) -0.000053( 20) 3 C -0.000420( 3) 0.000039( 12) -0.000264( 21) 4 H -0.000001( 4) -0.000002( 13) -0.000001( 22) 5 H 0.000023( 5) -0.000030( 14) 0.000012( 23) 6 H 0.000022( 6) 0.000116( 15) 0.000058( 24) 7 H 0.000126( 7) -0.000056( 16) -0.000025( 25) 8 H 0.000021( 8) 0.000068( 17) 0.000062( 26) 9 H 0.000388( 9) -0.000160( 18) 0.000218( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000419960 RMS 0.000142385 Leave Link 716 at Mon Mar 23 09:47:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 6 Step number 6 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48073 Y1 0.00014 0.41975 Z1 -0.00744 -0.00066 0.48879 X2 -0.08119 0.00602 -0.00595 0.63454 Y2 -0.00285 -0.03450 -0.00174 0.03395 0.04494 Z2 0.00759 0.00298 -0.24058 0.01195 0.00703 X3 -0.20028 -0.00535 0.06896 -0.01315 -0.00069 Y3 0.00074 -0.03774 0.00080 -0.02158 -0.00198 Z3 0.06112 0.00251 -0.11757 0.01391 0.00761 X4 -0.09960 -0.10233 -0.03710 -0.00051 -0.00084 Y4 -0.09756 -0.17611 -0.05979 0.00134 0.00255 Z4 -0.03699 -0.06264 -0.06193 -0.01748 -0.01896 X5 -0.10020 0.10269 -0.03674 0.00235 0.00212 Y5 0.09818 -0.17618 0.05984 -0.00547 0.00079 Z5 -0.03728 0.06279 -0.06177 -0.01560 0.01965 X6 0.00562 -0.00684 0.00769 -0.27305 -0.02350 Y6 0.00113 0.00452 0.00145 -0.02833 -0.00890 Z6 -0.02046 -0.00352 -0.00496 -0.13360 -0.01283 X7 0.00470 0.00059 -0.00399 -0.27337 -0.00866 Y7 0.00108 -0.00371 0.00028 -0.00691 -0.00707 Z7 0.02542 0.00073 -0.00648 0.11990 0.00538 X8 0.00372 0.00097 0.02774 -0.00940 -0.00077 Y8 0.00000 -0.00052 -0.00097 0.01063 0.00157 Z8 -0.00363 -0.00374 -0.00218 0.01419 -0.00774 X9 -0.01348 0.00412 -0.01316 0.01379 0.00122 Y9 -0.00085 0.00450 0.00079 0.01035 0.00260 Z9 0.01167 0.00155 0.00668 0.01268 0.00161 Z2 X3 Y3 Z3 X4 Z2 0.56163 X3 0.00206 0.55762 Y3 0.00277 -0.02625 0.05093 Z3 -0.01333 0.05853 -0.04638 0.64508 X4 -0.00308 -0.02333 -0.01712 -0.00596 0.11662 Y4 -0.00191 -0.00068 0.00328 0.00233 0.10777 Z4 -0.01799 0.00780 0.00805 0.00435 0.04205 X5 -0.00487 -0.02187 0.01690 -0.00575 0.00713 Y5 0.00237 0.00119 0.00295 -0.00284 0.01180 Z5 -0.01894 0.00765 -0.00801 0.00422 0.00276 X6 -0.13675 0.01102 0.00891 0.01063 -0.00002 Y6 -0.01578 0.00386 -0.00005 -0.00339 -0.00024 Z6 -0.13777 0.00172 0.00501 0.00392 -0.00072 X7 0.12454 -0.00133 0.01220 0.01179 0.00104 Y7 0.00760 0.00003 0.00321 -0.00633 0.00063 Z7 -0.12805 -0.00416 -0.00729 -0.01642 -0.00052 X8 -0.00522 -0.05765 -0.00154 0.00399 0.00092 Y8 -0.00032 0.00340 -0.01224 0.01915 0.00078 Z8 -0.01521 -0.02020 0.02691 -0.37073 0.00065 X9 0.00377 -0.25102 0.02775 -0.14826 -0.00225 Y9 -0.00473 0.02450 -0.00837 0.02733 -0.00044 Z9 0.01024 -0.12237 0.01814 -0.13952 0.00192 Y4 Z4 X5 Y5 Z5 Y4 0.19882 Z4 0.06603 0.07378 X5 -0.01179 0.00279 0.11697 Y5 -0.02674 0.00717 -0.10824 0.19928 Z5 -0.00723 0.00433 0.04223 -0.06623 0.07387 X6 0.00114 0.00033 -0.00097 0.00198 -0.00049 Y6 -0.00119 -0.00054 -0.00049 -0.00075 0.00016 Z6 0.00054 -0.00331 -0.00078 0.00061 -0.00346 X7 -0.00021 0.00083 -0.00078 0.00114 -0.00014 Y7 0.00071 0.00080 -0.00116 0.00182 -0.00109 Z7 -0.00053 0.00065 0.00103 -0.00086 0.00157 X8 -0.00053 -0.00034 0.00101 0.00008 -0.00011 Y8 0.00054 0.00002 -0.00100 0.00038 -0.00022 Z8 0.00013 0.00060 0.00071 0.00024 0.00073 X9 0.00053 0.00101 -0.00364 -0.00064 0.00097 Y9 -0.00185 0.00007 0.00097 -0.00155 0.00018 Z9 0.00043 -0.00046 0.00139 -0.00029 -0.00054 X6 Y6 Z6 X7 Y7 X6 0.28230 Y6 0.02985 0.00466 Z6 0.14281 0.01610 0.13770 X7 -0.01637 -0.00215 0.01302 0.28381 Y7 -0.00400 0.00222 -0.00204 0.01016 0.00434 Z7 -0.01186 -0.00068 0.01119 -0.13313 -0.00489 X8 0.00188 -0.00037 0.00333 0.00224 0.00048 Y8 -0.00196 -0.00090 -0.00265 -0.00808 0.00059 Z8 -0.00328 0.00429 0.00351 -0.01049 0.00660 X9 -0.01041 -0.00325 -0.00533 0.00006 -0.00031 Y9 -0.00557 0.00039 -0.00122 -0.00500 -0.00211 Z9 -0.00908 -0.00161 -0.00681 -0.00242 -0.00092 Z7 X8 Y8 Z8 X9 Z7 0.12738 X8 0.00312 0.05198 Y8 0.00295 -0.00108 0.00667 Z8 0.01093 -0.00906 -0.01802 0.36990 X9 0.00022 0.00530 -0.00270 0.03111 0.26165 Y9 0.00521 0.00277 0.00391 -0.00867 -0.02672 Z9 -0.00078 -0.02345 0.00005 0.00245 0.12967 Y9 Z9 Y9 0.00247 Z9 -0.01896 0.12874 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 166.39350 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 8 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 Y1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 Z1 0.00365 0.00000 0.00000 -0.00001 -0.00001 0.00365 X2 0.00665 -0.00002 0.00000 -0.00002 -0.00002 0.00664 Y2 0.00340 -0.00001 0.00000 -0.00010 -0.00010 0.00330 Z2 2.81899 0.00000 0.00000 -0.00001 -0.00001 2.81898 X3 2.51876 0.00000 0.00000 -0.00001 -0.00001 2.51875 Y3 -0.00143 0.00000 0.00000 -0.00007 -0.00007 -0.00150 Z3 -1.27058 0.00000 0.00000 0.00000 0.00000 -1.27058 X4 -1.12516 0.00000 0.00000 -0.00007 -0.00007 -1.12523 Y4 -1.63997 0.00000 0.00000 0.00007 0.00007 -1.63989 Z4 -0.68341 0.00000 0.00000 -0.00007 -0.00007 -0.68349 X5 -1.11746 0.00000 0.00000 0.00009 0.00009 -1.11737 Y5 1.64109 0.00000 0.00000 0.00005 0.00005 1.64113 Z5 -0.69673 0.00000 0.00000 0.00005 0.00005 -0.69668 X6 1.75075 0.00002 0.00000 0.00004 0.00004 1.75079 Y6 0.24574 -0.00001 0.00000 0.00024 0.00024 0.24598 Z6 3.89716 0.00001 0.00000 0.00006 0.00006 3.89721 X7 -1.77247 0.00004 0.00000 0.00016 0.00016 -1.77231 Y7 -0.15968 0.00002 0.00000 0.00085 0.00085 -0.15883 Z7 3.85209 -0.00002 0.00000 -0.00001 -0.00001 3.85207 X8 2.63588 -0.00001 0.00000 -0.00006 -0.00006 2.63582 Y8 0.15828 0.00000 0.00000 0.00020 0.00020 0.15848 Z8 -3.32467 -0.00002 0.00000 -0.00003 -0.00003 -3.32470 X9 4.26850 0.00000 0.00000 0.00018 0.00018 4.26868 Y9 -0.23797 0.00002 0.00000 0.00058 0.00058 -0.23740 Z9 -0.20239 0.00001 0.00000 0.00016 0.00016 -0.20223 Item Value Threshold Pt 6 Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in energy=-1.397248D-08 Optimization completed. -- Optimized point # 6 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0044 -DE/DX = 0.0 ! ! Y1 0.0003 -DE/DX = 0.0 ! ! Z1 0.0019 -DE/DX = 0.0 ! ! X2 0.0035 -DE/DX = -0.0002 ! ! Y2 0.0017 -DE/DX = 0.0 ! ! Z2 1.4917 -DE/DX = -0.0001 ! ! X3 1.3329 -DE/DX = -0.0004 ! ! Y3 -0.0008 -DE/DX = 0.0 ! ! Z3 -0.6724 -DE/DX = -0.0003 ! ! X4 -0.5954 -DE/DX = 0.0 ! ! Y4 -0.8678 -DE/DX = 0.0 ! ! Z4 -0.3617 -DE/DX = 0.0 ! ! X5 -0.5913 -DE/DX = 0.0 ! ! Y5 0.8685 -DE/DX = 0.0 ! ! Z5 -0.3687 -DE/DX = 0.0 ! ! X6 0.9265 -DE/DX = 0.0 ! ! Y6 0.1302 -DE/DX = 0.0001 ! ! Z6 2.0623 -DE/DX = 0.0001 ! ! X7 -0.9379 -DE/DX = 0.0001 ! ! Y7 -0.084 -DE/DX = -0.0001 ! ! Z7 2.0384 -DE/DX = 0.0 ! ! X8 1.3948 -DE/DX = 0.0 ! ! Y8 0.0839 -DE/DX = 0.0001 ! ! Z8 -1.7594 -DE/DX = 0.0001 ! ! X9 2.2589 -DE/DX = 0.0004 ! ! Y9 -0.1256 -DE/DX = -0.0002 ! ! Z9 -0.107 -DE/DX = 0.0002 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.01562 NET REACTION COORDINATE UP TO THIS POINT = 0.44273 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 6 Minimum found on this side of the potential ---------------------------------------------------------------------- Summary of reaction path following: (Int. Coord: Angstroms, and Degrees) ---------------------------------------------------------------------- ENERGY RX.COORD X1 Y1 Z1 1 -117.80316 0.00000 0.00454 0.00045 0.00278 2 -117.80315 0.09987 0.00475 0.00044 0.00267 3 -117.80316 0.19828 0.00481 0.00041 0.00246 4 -117.80317 0.28969 0.00470 0.00033 0.00224 5 -117.80318 0.37177 0.00455 0.00033 0.00207 6 -117.80319 0.40312 0.00448 0.00040 0.00202 7 -117.80319 0.44273 0.00442 0.00030 0.00193 X2 Y2 Z2 X3 Y3 1 0.00439 0.00032 1.49243 1.33150 0.00067 2 0.00390 0.00063 1.49230 1.33185 0.00036 3 0.00348 0.00078 1.49211 1.33227 0.00019 4 0.00337 0.00115 1.49194 1.33252 -0.00015 5 0.00345 0.00136 1.49180 1.33270 -0.00032 6 0.00341 0.00174 1.49170 1.33265 -0.00069 7 0.00351 0.00175 1.49174 1.33286 -0.00079 Z3 X4 Y4 Z4 X5 1 -0.67414 -0.59400 -0.86737 -0.36396 -0.59418 2 -0.67389 -0.59424 -0.86737 -0.36337 -0.59336 3 -0.67344 -0.59444 -0.86742 -0.36306 -0.59260 4 -0.67301 -0.59481 -0.86758 -0.36257 -0.59202 5 -0.67265 -0.59502 -0.86779 -0.36209 -0.59175 6 -0.67259 -0.59508 -0.86789 -0.36174 -0.59165 7 -0.67236 -0.59545 -0.86779 -0.36169 -0.59129 Y5 Z5 X6 Y6 Z6 1 0.86819 -0.36385 0.93575 0.00103 2.06386 2 0.86821 -0.36494 0.93432 0.03242 2.06441 3 0.86826 -0.36608 0.93232 0.06340 2.06429 4 0.86827 -0.36717 0.93033 0.09103 2.06374 5 0.86829 -0.36796 0.92800 0.11482 2.06304 6 0.86819 -0.36840 0.92740 0.12078 2.06302 7 0.86845 -0.36867 0.92648 0.13017 2.06232 X7 Y7 Z7 X8 Y8 1 -0.94067 -0.00029 2.03934 1.38935 0.00123 2 -0.94127 -0.02060 2.03864 1.39001 0.02135 3 -0.94119 -0.04050 2.03821 1.39132 0.04076 4 -0.94017 -0.05900 2.03821 1.39277 0.05863 5 -0.93889 -0.07330 2.03837 1.39396 0.07304 6 -0.93779 -0.07911 2.03879 1.39503 0.07793 7 -0.93787 -0.08405 2.03843 1.39482 0.08386 Z8 X9 Y9 Z9 1 -1.76451 2.26369 0.00004 -0.10407 2 -1.76405 2.26368 -0.03100 -0.10404 3 -1.76303 2.26304 -0.06088 -0.10425 4 -1.76166 2.26190 -0.08713 -0.10492 5 -1.76040 2.26051 -0.11127 -0.10596 6 -1.75965 2.26073 -0.11722 -0.10588 7 -1.75936 2.25889 -0.12562 -0.10701 ---------------------------------------------------------------------- Total number of gradient calculations: 30 Total number of points: 6 Average number of gradient calculations: 5.00000 ---------------------------------------------------------------------- IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Mon Mar 23 09:47:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004421 0.000300 0.001930 2 2 C 0 0.003512 0.001748 1.491740 3 3 C 0 1.332864 -0.000791 -0.672364 4 4 H 0 -0.595445 -0.867795 -0.361687 5 5 H 0 -0.591288 0.868450 -0.368668 6 6 H 0 0.926479 0.130169 2.062317 7 7 H 0 -0.937867 -0.084049 2.038429 8 8 H 0 1.394818 0.083864 -1.759357 9 9 H 0 2.258888 -0.125625 -0.107013 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004421 0.000300 0.001930 2 6 0 0.003512 0.001748 1.491740 3 6 0 1.332864 -0.000791 -0.672364 4 1 0 -0.595445 -0.867795 -0.361687 5 1 0 -0.591288 0.868450 -0.368668 6 1 0 0.926479 0.130169 2.062317 7 1 0 -0.937867 -0.084049 2.038429 8 1 0 1.394818 0.083864 -1.759357 9 1 0 2.258888 -0.125625 -0.107013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489811 0.000000 3 C 1.489776 2.539790 0.000000 4 H 1.116085 2.133084 2.136958 0.000000 5 H 1.116198 2.136838 2.133113 1.736264 0.000000 6 H 2.261029 1.092666 2.767811 3.031168 2.959453 7 H 2.245518 1.091981 3.537167 2.547953 2.611798 8 H 2.245510 3.537246 1.092043 2.611567 2.548373 9 H 2.260607 2.767482 1.092120 2.960218 3.029876 6 7 8 9 6 H 0.000000 7 H 1.876765 0.000000 8 H 3.850542 4.460133 0.000000 9 H 2.558659 3.850180 1.876364 0.000000 Interatomic angles: C2-C1-C3=116.9466 C2-C1-H4=109.0398 C3-C1-H4=109.344 C2-H4-C3= 72.9956 C2-C1-H5=109.3256 C3-C1-H5=109.0378 C2-H5-C3= 72.9974 H4-C1-H5=102.1187 C2-H4-H5= 66.1201 C3-H5-H4= 66.1238 C1-C2-H6=121.4521 C3-C1-H6= 92.8 C3-C2-H6= 90.1686 H4-C1-H6=124.1073 H4-C2-H6=137.6311 H4-C3-H6= 75.1117 H5-C1-H6=118.3935 H5-C2-H6=129.9478 H5-C3-H6= 72.9988 H4-H5-H6= 75.4315 C1-C2-H7=120.0721 C3-C1-H7=141.6877 C3-C2-H7=151.3696 H4-C1-H7= 92.3333 H4-C2-H7= 99.2595 C3-H4-H7= 97.6672 H5-C1-H7= 96.1063 H5-C2-H7=103.1663 C3-H5-H7= 95.8717 H5-H4-H7= 72.3329 C1-H7-H6= 65.8204 H6-C2-H7=118.4247 C3-H6-H7= 97.3469 H4-H7-H6= 85.0433 H5-H7-H6= 80.6935 C2-C1-H8=141.693 C1-C3-H8=120.0697 C2-C3-H8=151.3729 H4-C1-H8= 96.0964 C2-H4-H8= 95.882 H4-C3-H8=103.1414 H5-C1-H8= 92.3551 C2-H5-H8= 97.6607 H5-C3-H8= 99.2823 H4-H5-H8= 72.3132 H6-C1-H8=117.3942 H6-C3-H8=171.1605 H6-H5-H8= 88.382 H7-C1-H8=166.5511 H7-H4-H8=119.6342 H7-H5-H8=119.6094 C2-C1-H9= 92.8003 C1-C3-H9=121.4579 C2-C3-H9= 90.1622 H4-C1-H9=118.4888 H4-C2-H9= 73.0294 H4-C3-H9=130.0526 H5-C1-H9=124.0261 H5-C2-H9= 75.0815 H5-C3-H9=137.5384 H5-H4-H9= 75.3642 H6-C1-H9= 68.9255 C2-H6-H9= 89.1629 C3-H9-H6= 89.1933 H4-H9-H6= 66.1645 H5-H6-H9= 66.1443 H7-C1-H9=117.3938 H7-C2-H9=171.174 H7-H4-H9= 88.3625 H7-H6-H9=119.6761 C1-H8-H9= 65.8121 C2-H9-H8= 97.371 H8-C3-H9=118.4262 H4-H8-H9= 80.7336 H5-H8-H9= 84.9922 H6-H9-H8=119.7125 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.2837100 9.4383098 7.9444843 Leave Link 202 at Mon Mar 23 09:47:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20004 -10.19063 -10.17673 -0.77966 -0.65043 Alpha occ. eigenvalues -- -0.56781 -0.45145 -0.42345 -0.41197 -0.36331 Alpha occ. eigenvalues -- -0.35690 -0.20194 Alpha virt. eigenvalues -- -0.04648 0.07179 0.09488 0.10994 0.12998 Alpha virt. eigenvalues -- 0.13959 0.16093 0.22556 0.29608 0.40654 Alpha virt. eigenvalues -- 0.42813 0.48361 0.48550 0.50888 0.53810 Alpha virt. eigenvalues -- 0.55837 0.57021 0.63774 0.64473 0.66203 Alpha virt. eigenvalues -- 0.66346 0.68072 0.69928 0.85651 0.87141 Alpha virt. eigenvalues -- 0.91201 0.94866 0.97368 1.01685 1.27020 Alpha virt. eigenvalues -- 1.30723 1.35275 1.38502 1.41578 1.45803 Alpha virt. eigenvalues -- 1.46412 1.49044 1.57755 1.57941 1.65160 Alpha virt. eigenvalues -- 1.66519 1.69477 1.72433 1.77484 1.79199 Alpha virt. eigenvalues -- 1.86378 1.87334 1.96717 2.03360 2.06057 Alpha virt. eigenvalues -- 2.16138 2.17171 2.21351 2.24015 2.38479 Alpha virt. eigenvalues -- 2.47593 2.52438 2.57521 2.58085 2.82027 Beta occ. eigenvalues -- -10.20004 -10.19056 -10.17679 -0.77966 -0.65045 Beta occ. eigenvalues -- -0.56779 -0.45145 -0.42345 -0.41197 -0.36330 Beta occ. eigenvalues -- -0.35689 -0.20194 Beta virt. eigenvalues -- -0.04648 0.07180 0.09492 0.10991 0.12997 Beta virt. eigenvalues -- 0.13959 0.16093 0.22556 0.29608 0.40653 Beta virt. eigenvalues -- 0.42814 0.48367 0.48552 0.50881 0.53811 Beta virt. eigenvalues -- 0.55835 0.57020 0.63773 0.64477 0.66204 Beta virt. eigenvalues -- 0.66345 0.68070 0.69926 0.85652 0.87139 Beta virt. eigenvalues -- 0.91201 0.94865 0.97372 1.01682 1.27021 Beta virt. eigenvalues -- 1.30724 1.35277 1.38496 1.41578 1.45805 Beta virt. eigenvalues -- 1.46415 1.49042 1.57742 1.57951 1.65163 Beta virt. eigenvalues -- 1.66522 1.69475 1.72432 1.77481 1.79202 Beta virt. eigenvalues -- 1.86381 1.87333 1.96708 2.03360 2.06058 Beta virt. eigenvalues -- 2.16139 2.17170 2.21357 2.24008 2.38480 Beta virt. eigenvalues -- 2.47593 2.52437 2.57554 2.58052 2.82026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.504634 0.444470 0.444535 0.366895 0.366862 -0.034137 2 C 0.444470 4.977409 -0.052814 -0.031349 -0.037816 0.395949 3 C 0.444535 -0.052814 4.976862 -0.037772 -0.031386 -0.009487 4 H 0.366895 -0.031349 -0.037772 0.699882 -0.039359 0.006153 5 H 0.366862 -0.037816 -0.031386 -0.039359 0.699903 0.003936 6 H -0.034137 0.395949 -0.009487 0.006153 0.003936 0.651658 7 H -0.012275 0.375383 0.005437 -0.004904 -0.002022 -0.044616 8 H -0.012276 0.005439 0.375404 -0.002046 -0.004877 0.000380 9 H -0.034124 -0.009496 0.396040 0.003955 0.006144 0.004219 7 8 9 1 C -0.012275 -0.012276 -0.034124 2 C 0.375383 0.005439 -0.009496 3 C 0.005437 0.375404 0.396040 4 H -0.004904 -0.002046 0.003955 5 H -0.002022 -0.004877 0.006144 6 H -0.044616 0.000380 0.004219 7 H 0.663151 -0.000409 0.000380 8 H -0.000409 0.663210 -0.044650 9 H 0.000380 -0.044650 0.651757 Mulliken atomic charges: 1 1 C -0.034583 2 C -0.067175 3 C -0.066820 4 H 0.038545 5 H 0.038614 6 H 0.025946 7 H 0.019876 8 H 0.019823 9 H 0.025773 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042577 2 C -0.021354 3 C -0.021223 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000031 -0.039732 0.039716 -0.000292 0.000287 -0.000029 2 C -0.039732 1.120216 -0.000010 -0.020603 -0.030395 0.006941 3 C 0.039716 -0.000010 -1.120091 0.030350 0.020644 0.000191 4 H -0.000292 -0.020603 0.030350 -0.020466 0.000019 -0.000468 5 H 0.000287 -0.030395 0.020644 0.000019 0.020399 0.000139 6 H -0.000029 0.006941 0.000191 -0.000468 0.000139 -0.050570 7 H -0.001994 0.008655 -0.000179 -0.000169 0.000218 0.003286 8 H 0.001994 0.000180 -0.008667 -0.000229 0.000182 -0.000034 9 H 0.000030 -0.000188 -0.006964 -0.000139 0.000469 -0.000001 7 8 9 1 C -0.001994 0.001994 0.000030 2 C 0.008655 0.000180 -0.000188 3 C -0.000179 -0.008667 -0.006964 4 H -0.000169 -0.000229 -0.000139 5 H 0.000218 0.000182 0.000469 6 H 0.003286 -0.000034 -0.000001 7 H -0.049214 0.000000 0.000034 8 H 0.000000 0.049224 -0.003286 9 H 0.000034 -0.003286 0.050561 Mulliken atomic spin densities: 1 1 C 0.000010 2 C 1.045065 3 C -1.045011 4 H -0.011998 5 H 0.011961 6 H -0.040546 7 H -0.039364 8 H 0.039363 9 H 0.040518 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 222.6570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3328 Y= 0.0031 Z= -0.2046 Tot= 0.3907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7004 YY= -21.6998 ZZ= -20.0835 XY= 0.0323 XZ= 0.3789 YZ= -0.0401 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7942 YY= -1.2052 ZZ= 0.4111 XY= 0.0323 XZ= 0.3789 YZ= -0.0401 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.2386 YYY= -0.0322 ZZZ= -17.7810 XYY= -10.7019 XXY= -0.3593 XXZ= -3.5379 XZZ= -8.5523 YZZ= 0.3616 YYZ= -6.5577 XYZ= 0.1853 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.9054 YYYY= -30.6481 ZZZZ= -157.8538 XXXY= -0.8615 XXXZ= 21.5909 YYYX= -0.0798 YYYZ= 0.0709 ZZZX= 17.8860 ZZZY= 0.0089 XXYY= -27.5014 XXZZ= -44.1609 YYZZ= -35.3532 XXYZ= -0.0968 YYXZ= 7.7653 ZZXY= 0.9203 N-N= 6.906428403481D+01 E-N=-4.102595703320D+02 KE= 1.168077734697D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00001 0.00632 0.00226 0.00211 2 C(13) 0.12329 69.30281 24.72897 23.11693 3 C(13) -0.12320 -69.24786 -24.70936 -23.09860 4 H(1) -0.00546 -12.19447 -4.35129 -4.06764 5 H(1) 0.00544 12.15499 4.33720 4.05447 6 H(1) -0.01305 -29.17606 -10.41074 -9.73209 7 H(1) -0.01263 -28.22351 -10.07085 -9.41435 8 H(1) 0.01263 28.22342 10.07082 9.41432 9 H(1) 0.01305 29.16698 10.40750 9.72906 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.023993 -0.000004 0.023996 2 Atom -0.513307 1.063889 -0.550583 3 Atom 0.534752 -1.064807 0.530056 4 Atom -0.019392 0.000052 0.019340 5 Atom -0.020148 -0.000050 0.020198 6 Atom 0.039919 0.004331 -0.044250 7 Atom 0.039669 0.000217 -0.039886 8 Atom 0.070310 -0.000215 -0.070095 9 Atom -0.026778 -0.004342 0.031120 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003017 0.012162 -0.001843 2 Atom -0.181016 0.010619 -0.022543 3 Atom -0.099167 -0.020855 -0.148187 4 Atom -0.004418 0.010806 0.006975 5 Atom 0.004209 0.009235 -0.007074 6 Atom 0.005820 0.066704 0.007276 7 Atom 0.002186 -0.057873 -0.006783 8 Atom -0.004932 0.002135 0.004874 9 Atom 0.008953 -0.073449 0.001828 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0271 -3.641 -1.299 -1.214 0.9694 0.0924 -0.2273 1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0685 0.9915 0.1108 Bcc 0.0271 3.641 1.299 1.215 0.2356 -0.0919 0.9675 Baa -0.5541 -74.354 -26.531 -24.802 -0.3667 -0.0281 0.9299 2 C(13) Bbb -0.5306 -71.208 -25.409 -23.752 0.9235 0.1100 0.3675 Bcc 1.0847 145.562 51.940 48.554 -0.1126 0.9935 -0.0144 Baa -1.0847 -145.559 -51.939 -48.553 0.0620 0.9938 0.0920 3 C(13) Bbb 0.5306 71.206 25.408 23.752 0.7452 -0.1074 0.6581 Bcc 0.5541 74.353 26.531 24.801 -0.6639 -0.0277 0.7473 Baa -0.0238 -12.686 -4.527 -4.231 0.9282 0.2522 -0.2734 4 H(1) Bbb 0.0002 0.120 0.043 0.040 -0.3046 0.9372 -0.1698 Bcc 0.0236 12.566 4.484 4.191 0.2135 0.2409 0.9468 Baa -0.0236 -12.566 -4.484 -4.192 0.9413 -0.2400 -0.2375 5 H(1) Bbb -0.0002 -0.119 -0.043 -0.040 0.2882 0.9376 0.1945 Bcc 0.0238 12.685 4.526 4.231 0.1760 -0.2515 0.9517 Baa -0.0812 -43.316 -15.456 -14.449 -0.4805 -0.0418 0.8760 6 H(1) Bbb 0.0035 1.851 0.660 0.617 -0.1223 0.9923 -0.0197 Bcc 0.0777 41.465 14.796 13.831 0.8684 0.1166 0.4819 Baa -0.0707 -37.714 -13.457 -12.580 0.4622 0.0703 0.8840 7 H(1) Bbb 0.0002 0.106 0.038 0.035 -0.0969 0.9949 -0.0285 Bcc 0.0705 37.608 13.420 12.545 0.8815 0.0725 -0.4666 Baa -0.0705 -37.603 -13.418 -12.543 -0.0176 -0.0704 0.9974 8 H(1) Bbb -0.0002 -0.106 -0.038 -0.035 0.0674 0.9952 0.0715 Bcc 0.0707 37.710 13.456 12.579 0.9976 -0.0685 0.0128 Baa -0.0777 -41.481 -14.802 -13.837 0.8227 -0.1142 0.5569 9 H(1) Bbb -0.0035 -1.878 -0.670 -0.626 0.0711 0.9926 0.0985 Bcc 0.0813 43.359 15.472 14.463 -0.5641 -0.0414 0.8247 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 23 09:47:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) This type of calculation cannot be archived. ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 20 minutes 0.7 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 23 09:47:48 2009.