Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2417966.cx1/Gau-31917.inp -scrdir=/tmp/pbs.2417966.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 31918. 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 17-Mar-2009 ****************************************** %chk=/work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk7 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- #p opt=(calcall,maxstep=5,restart) guess=read freq geom=check ub3lyp/c c-pvdz ---------------------------------------------------------------------- 1/8=5,10=4,14=-1,18=20,35=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 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; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/8=5,10=4,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; Leave Link 1 at Tue Mar 17 16:31:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Restoring state from the checkpoint file "/work/alasoro/16march/aurelie_opt+freq _int_dftuccpvdz_intchk7.chk". Title: stabilite de la fonction donde et reopt Route: #p opt=(calcall,maxstep=5) guess=read freq geom=check ub3lyp/c c-pvdz Internal Forces: Max 0.000865807 RMS 0.000252769 Search for a local minimum. Step number 19 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.04D+00 RLast= 2.00D-01 DXMaxT set to 2.83D-01 Eigenvalues --- -0.00136 0.00165 0.00580 0.00631 0.04214 Eigenvalues --- 0.04544 0.08074 0.09643 0.09711 0.10127 Eigenvalues --- 0.11482 0.12471 0.17401 0.29778 0.30153 Eigenvalues --- 0.31523 0.34068 0.36077 0.36111 0.36142 Eigenvalues --- 0.362581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.61186614D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.114 Iteration 1 RMS(Cart)= 0.04910911 RMS(Int)= 0.00192775 Iteration 2 RMS(Cart)= 0.00195702 RMS(Int)= 0.00016517 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00016515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82284 0.00002 0.00000 0.00181 0.00181 2.82465 R2 2.82277 0.00009 0.00000 0.00174 0.00174 2.82451 R3 2.10218 -0.00016 0.00000 -0.00220 -0.00220 2.09998 R4 2.10197 -0.00009 0.00000 -0.00215 -0.00215 2.09982 R5 2.06511 0.00001 0.00000 -0.00005 -0.00005 2.06506 R6 2.06368 0.00015 0.00000 0.00023 0.00023 2.06391 R7 2.06472 0.00013 0.00000 -0.00004 -0.00004 2.06468 R8 2.06371 0.00007 0.00000 0.00020 0.00020 2.06391 A1 1.98890 -0.00087 0.00000 -0.01684 -0.01686 1.97204 A2 1.90405 0.00042 0.00000 0.00343 0.00340 1.90745 A3 1.92078 0.00004 0.00000 0.00226 0.00224 1.92302 A4 1.92096 0.00002 0.00000 0.00227 0.00225 1.92321 A5 1.90421 0.00046 0.00000 0.00346 0.00344 1.90765 A6 1.81716 0.00000 0.00000 0.00767 0.00765 1.82481 A7 2.09740 -0.00027 0.00000 -0.00373 -0.00410 2.09330 A8 2.12082 -0.00007 0.00000 0.00486 0.00449 2.12531 A9 2.06447 0.00034 0.00000 0.00035 -0.00002 2.06446 A10 2.09452 0.00001 0.00000 -0.00323 -0.00362 2.09090 A11 2.11931 0.00008 0.00000 0.00519 0.00480 2.12410 A12 2.06842 -0.00007 0.00000 0.00014 -0.00025 2.06817 D1 0.73109 0.00009 0.00000 0.05188 0.05189 0.78298 D2 -2.44505 0.00035 0.00000 0.10335 0.10335 -2.34170 D3 2.88550 -0.00017 0.00000 0.04553 0.04553 2.93102 D4 -0.29064 0.00008 0.00000 0.09699 0.09699 -0.19365 D5 -1.41419 0.00008 0.00000 0.05778 0.05778 -1.35641 D6 1.69286 0.00034 0.00000 0.10924 0.10924 1.80210 D7 0.74394 -0.00001 0.00000 0.05019 0.05019 0.79413 D8 -2.44480 0.00033 0.00000 0.10300 0.10300 -2.34179 D9 -1.40127 0.00005 0.00000 0.05612 0.05612 -1.34514 D10 1.69319 0.00039 0.00000 0.10893 0.10893 1.80212 D11 2.89823 -0.00022 0.00000 0.04384 0.04384 2.94207 D12 -0.29050 0.00012 0.00000 0.09665 0.09665 -0.19386 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.124249 0.001800 NO RMS Displacement 0.049465 0.001200 NO Predicted change in Energy=-2.371900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 16:31:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032158 -0.046141 0.001914 2 6 0 1.459558 0.005392 0.081757 3 6 0 -0.660804 1.308661 -0.055953 4 1 0 -0.331828 -0.646208 -0.884100 5 1 0 -0.443413 -0.605077 0.869773 6 1 0 1.945236 0.706659 0.764780 7 1 0 2.091109 -0.632972 -0.539914 8 1 0 -0.250802 2.069386 -0.724481 9 1 0 -1.524637 1.567345 0.560257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494739 0.000000 3 C 1.494669 2.492671 0.000000 4 H 1.111262 2.136943 2.148387 0.000000 5 H 1.111179 2.148241 2.136965 1.757900 0.000000 6 H 2.249168 1.092785 2.797759 3.119948 2.727145 7 H 2.268526 1.092173 3.402526 2.447298 2.900310 8 H 2.247423 2.799182 1.092581 2.721487 3.119535 9 H 2.267726 3.402070 1.092172 2.899789 2.446275 6 7 8 9 6 H 0.000000 7 H 1.875664 0.000000 8 H 2.982869 3.580691 0.000000 9 H 3.580870 4.373259 1.877566 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000238 0.546302 0.000210 2 6 0 1.245668 -0.278221 -0.045909 3 6 0 -1.245356 -0.279372 0.044699 4 1 0 0.041293 1.225374 0.878867 5 1 0 -0.042118 1.227019 -0.877052 6 1 0 1.305918 -1.138275 -0.717366 7 1 0 2.105869 -0.056438 0.589470 8 1 0 -1.306261 -1.133910 0.722777 9 1 0 -2.105141 -0.056025 -0.590695 --------------------------------------------------------------------- Rotational constants (GHZ): 35.0336424 9.5428794 8.3253105 Leave Link 202 at Tue Mar 17 16:31:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.1446702118 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 Tue Mar 17 16:31:18 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 Tue Mar 17 16:31:20 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 16:31:22 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9556 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= -117.836382309606 Leave Link 401 at Tue Mar 17 16:31:24 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.801891602454 DIIS: error= 2.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.801891602454 IErMin= 1 ErrMin= 2.78D-03 ErrMax= 2.78D-03 EMaxC= 1.00D-01 BMatC= 3.09D-03 BMatP= 3.09D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.193 Goal= None Shift= 0.000 Gap= 0.193 Goal= None Shift= 0.000 GapD= 0.193 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.70D-04 MaxDP=1.42D-02 OVMax= 2.28D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803877756158 Delta-E= -0.001986153704 Rises=F Damp=F DIIS: error= 4.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803877756158 IErMin= 2 ErrMin= 4.55D-04 ErrMax= 4.55D-04 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 3.09D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03 Coeff-Com: -0.122D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.121D+00 0.112D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.05D-04 MaxDP=3.30D-03 DE=-1.99D-03 OVMax= 6.51D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803993063973 Delta-E= -0.000115307816 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803993063973 IErMin= 3 ErrMin= 1.66D-04 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.275D-01 0.974D-01 0.930D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.275D-01 0.972D-01 0.930D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.11D-05 MaxDP=9.80D-04 DE=-1.15D-04 OVMax= 1.76D-03 Cycle 4 Pass 0 IDiag 1: E= -117.804000114866 Delta-E= -0.000007050893 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804000114866 IErMin= 4 ErrMin= 1.11D-04 ErrMax= 1.11D-04 EMaxC= 1.00D-01 BMatC= 6.07D-06 BMatP= 1.27D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.995D-02-0.179D+00 0.427D+00 0.741D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.994D-02-0.178D+00 0.427D+00 0.742D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=4.08D-04 DE=-7.05D-06 OVMax= 7.00D-04 Cycle 5 Pass 0 IDiag 1: E= -117.804002363561 Delta-E= -0.000002248695 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.804002363561 IErMin= 5 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 6.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-02-0.574D-01 0.811D-01 0.233D+00 0.739D+00 Coeff: 0.421D-02-0.574D-01 0.811D-01 0.233D+00 0.739D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.42D-06 MaxDP=8.61D-05 DE=-2.25D-06 OVMax= 9.58D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.804024821733 Delta-E= -0.000022458171 Rises=F Damp=F DIIS: error= 9.53D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.804024821733 IErMin= 1 ErrMin= 9.53D-06 ErrMax= 9.53D-06 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 3.86D-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=4.42D-06 MaxDP=8.61D-05 DE=-2.25D-05 OVMax= 5.99D-05 Cycle 7 Pass 1 IDiag 1: E= -117.804024830125 Delta-E= -0.000000008393 Rises=F Damp=F DIIS: error= 7.04D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.804024830125 IErMin= 2 ErrMin= 7.04D-06 ErrMax= 7.04D-06 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D+00 0.622D+00 Coeff: 0.378D+00 0.622D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.95D-05 DE=-8.39D-09 OVMax= 2.41D-05 Cycle 8 Pass 1 IDiag 1: E= -117.804024834362 Delta-E= -0.000000004237 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.804024834362 IErMin= 3 ErrMin= 2.85D-06 ErrMax= 2.85D-06 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01 0.259D+00 0.729D+00 Coeff: 0.123D-01 0.259D+00 0.729D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=6.48D-06 DE=-4.24D-09 OVMax= 7.50D-06 Cycle 9 Pass 1 IDiag 1: E= -117.804024834955 Delta-E= -0.000000000592 Rises=F Damp=F DIIS: error= 5.04D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804024834955 IErMin= 4 ErrMin= 5.04D-07 ErrMax= 5.04D-07 EMaxC= 1.00D-01 BMatC= 9.36D-11 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.527D-01 0.247D+00 0.720D+00 Coeff: -0.197D-01 0.527D-01 0.247D+00 0.720D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.51D-06 DE=-5.92D-10 OVMax= 3.70D-06 Cycle 10 Pass 1 IDiag 1: E= -117.804024834989 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 8.27D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.804024834989 IErMin= 5 ErrMin= 8.27D-08 ErrMax= 8.27D-08 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 9.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-02-0.329D-01-0.118D+00-0.177D+00 0.132D+01 Coeff: 0.490D-02-0.329D-01-0.118D+00-0.177D+00 0.132D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=5.43D-07 DE=-3.40D-11 OVMax= 2.32D-06 Cycle 11 Pass 1 IDiag 1: E= -117.804024834992 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.804024834992 IErMin= 6 ErrMin= 1.71D-08 ErrMax= 1.71D-08 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 2.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-02-0.894D-02-0.338D-01-0.637D-01 0.277D+00 0.828D+00 Coeff: 0.171D-02-0.894D-02-0.338D-01-0.637D-01 0.277D+00 0.828D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.64D-09 MaxDP=1.34D-07 DE=-3.30D-12 OVMax= 2.27D-07 SCF Done: E(UB+HF-LYP) = -117.804024835 A.U. after 11 cycles Convg = 0.5640D-08 -V/T = 2.0086 S**2 = 0.9411 KE= 1.168048755237D+02 PE=-4.104216667728D+02 EE= 1.066680962023D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9411, after 0.0459 Leave Link 502 at Tue Mar 17 16:31:42 2009, MaxMem= 157286400 cpu: 15.8 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Tue Mar 17 16:31:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 16:31:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 16:31:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 16:32:48 2009, MaxMem= 157286400 cpu: 57.5 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. 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. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 12 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.16D-15 Conv= 1.00D-12. Inverted reduced A of dimension 177 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 33.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 16:33:46 2009, MaxMem= 157286400 cpu: 56.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 16:33:48 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 16:33:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second 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 Tue Mar 17 16:34:43 2009, MaxMem= 157286400 cpu: 50.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-9.38649107D-04 1.22606596D-01 1.95455230D-03 Polarizability= 4.26142263D+01-7.21869895D-04 3.08796468D+01 2.37142661D+00-4.63442343D-04 2.69124131D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548720 -0.000950543 0.000082260 2 6 0.000184942 0.000087616 0.000928383 3 6 0.000029848 -0.000232957 -0.001052185 4 1 0.000122330 0.000166624 0.000046308 5 1 0.000077460 0.000140158 -0.000003317 6 1 -0.000198335 -0.000000346 0.000193515 7 1 -0.000075331 0.000368638 -0.000695621 8 1 -0.000018868 0.000120236 -0.000103572 9 1 0.000426674 0.000300575 0.000604230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052185 RMS 0.000417808 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.455416D+00 2 0.131328D-01 0.468993D+00 3 -0.887356D-02 0.494838D-02 0.494125D+00 4 -0.232187D+00 -0.104311D-01 -0.187225D-01 0.538196D+00 5 -0.100617D-01 -0.544617D-01 -0.186238D-01 -0.771774D-02 0.345824D+00 6 -0.108744D-02 -0.188305D-01 -0.598198D-01 -0.704613D-02 0.286912D+00 7 -0.828901D-01 0.658376D-01 0.930007D-02 -0.223249D-01 0.266496D-01 8 0.647328D-01 -0.204748D+00 0.226993D-01 0.904695D-02 -0.420588D-02 9 0.172601D-01 0.741094D-02 -0.589986D-01 -0.142098D-02 -0.128621D-02 10 -0.545754D-01 -0.277477D-01 -0.490084D-01 -0.134787D-01 -0.195821D-01 11 -0.385535D-01 -0.106498D+00 -0.107635D+00 -0.142897D-02 -0.619888D-03 12 -0.564434D-01 -0.970613D-01 -0.195942D+00 0.158964D-02 -0.127276D-02 13 -0.709158D-01 -0.489212D-01 0.744400D-01 -0.196324D-01 -0.100728D-01 14 -0.377395D-01 -0.963974D-01 0.941992D-01 -0.363328D-02 0.666709D-03 15 0.618449D-01 0.959203D-01 -0.189856D+00 0.497902D-02 -0.219966D-02 16 -0.723766D-02 -0.163668D-01 -0.184042D-01 -0.107261D+00 -0.796076D-01 17 0.316960D-02 -0.198965D-02 -0.164379D-02 -0.830836D-01 -0.152533D+00 18 0.197236D-02 0.346032D-02 0.337648D-02 -0.789364D-01 -0.141179D+00 19 -0.800140D-02 0.152877D-01 0.139441D-01 -0.146686D+00 0.982443D-01 20 -0.174947D-02 0.647126D-02 0.246870D-02 0.984607D-01 -0.133114D+00 21 -0.903278D-02 -0.425158D-03 0.183998D-02 0.970857D-01 -0.122482D+00 22 0.235754D-02 0.811885D-02 -0.677223D-02 0.264652D-02 0.110909D-02 23 -0.116248D-01 -0.118901D-01 0.169176D-01 -0.209975D-02 0.230402D-02 24 -0.237512D-02 -0.359376D-02 0.352093D-02 0.116049D-02 0.118558D-02 25 -0.196618D-02 0.108993D-02 0.409682D-02 0.727106D-03 0.103889D-02 26 0.186938D-01 0.520860D-03 -0.133307D-01 0.886823D-03 -0.386001D-02 27 -0.326505D-02 0.817076D-02 0.175416D-02 0.131120D-02 -0.105390D-02 6 7 8 9 10 6 0.329707D+00 7 0.775627D-03 0.397562D+00 8 0.185944D-02 -0.761077D-01 0.495865D+00 9 0.223047D-02 -0.259985D+00 -0.122360D+00 0.320870D+00 10 -0.273374D-01 0.180663D-02 0.724658D-02 0.101253D-01 0.682308D-01 11 -0.155758D-02 0.106461D-02 -0.204708D-01 -0.185852D-01 0.348855D-01 12 -0.285741D-02 0.418228D-02 -0.389261D-02 0.388707D-02 0.577898D-01 13 0.205446D-01 0.533429D-02 0.833572D-02 -0.107385D-01 0.314156D-02 14 -0.725926D-03 -0.104531D-01 -0.198070D-01 0.246017D-01 0.494728D-02 15 0.422968D-02 0.171438D-02 -0.110170D-02 -0.246514D-02 0.842072D-02 16 -0.789632D-01 0.277886D-02 -0.202230D-02 0.427663D-03 -0.580064D-02 17 -0.141161D+00 0.117602D-02 0.217112D-02 0.132078D-02 -0.398744D-03 18 -0.147048D+00 -0.492553D-03 -0.155421D-02 -0.958308D-04 0.233377D-03 19 0.942007D-01 -0.372535D-02 -0.138165D-02 0.145796D-02 0.174849D-02 20 -0.123722D+00 -0.125951D-02 0.575963D-03 0.969192D-03 0.123270D-03 21 -0.126314D+00 0.147815D-02 -0.734960D-03 -0.722613D-05 0.548058D-03 22 -0.918590D-03 -0.789519D-01 -0.704019D-01 0.894985D-01 0.327947D-03 23 -0.961622D-03 -0.669953D-01 -0.186467D+00 0.133342D+00 -0.164233D-03 24 -0.838160D-04 0.897946D-01 0.133663D+00 -0.141784D+00 -0.189007D-04 25 -0.168210D-03 -0.219590D+00 0.605515D-01 0.153375D+00 -0.140065D-02 26 -0.181225D-02 0.600877D-01 -0.629140D-01 -0.254130D-01 0.690224D-03 27 -0.441919D-04 0.153233D+00 -0.285779D-01 -0.123636D+00 -0.752464D-03 11 12 13 14 15 11 0.121008D+00 12 0.114745D+00 0.215022D+00 13 0.393691D-02 -0.640204D-02 0.841503D-01 14 0.768053D-02 -0.121838D-01 0.450692D-01 0.112047D+00 15 0.119664D-01 -0.219613D-01 -0.769226D-01 -0.105291D+00 0.208227D+00 16 -0.441047D-03 -0.137407D-03 0.374900D-04 -0.302712D-03 0.313818D-03 17 0.852526D-03 0.545147D-03 0.206742D-03 0.356854D-03 0.128822D-03 18 -0.267283D-03 0.111576D-02 -0.755941D-03 -0.377439D-03 -0.210888D-03 19 0.215965D-03 -0.495007D-04 -0.244093D-02 0.147303D-03 0.352017D-03 20 0.318768D-03 0.175068D-03 -0.575497D-03 -0.136644D-02 0.810770D-03 21 0.821600D-03 0.106497D-02 -0.441598D-04 0.810946D-03 -0.126341D-03 22 0.352242D-03 0.529861D-04 -0.162450D-03 0.246791D-02 -0.498123D-03 23 0.980293D-04 -0.333164D-03 0.243862D-02 -0.479505D-02 -0.202300D-03 24 0.873564D-03 -0.162699D-03 0.380029D-03 -0.192167D-03 0.113230D-02 25 -0.316956D-04 -0.582346D-03 0.487968D-03 -0.503145D-03 -0.204104D-03 26 -0.236900D-02 -0.721748D-03 -0.417704D-03 0.161463D-02 -0.321405D-04 27 -0.361695D-03 -0.167224D-03 -0.501382D-03 -0.841981D-03 0.103070D-02 16 17 18 19 20 16 0.109312D+00 17 0.874380D-01 0.156340D+00 18 0.864463D-01 0.147633D+00 0.148429D+00 19 0.841586D-02 -0.845230D-02 -0.828714D-02 0.151044D+00 20 0.109025D-01 -0.534400D-02 -0.809594D-02 -0.105371D+00 0.132630D+00 21 0.106584D-01 -0.701223D-02 -0.512274D-02 -0.101193D+00 0.128359D+00 22 -0.174787D-03 -0.647973D-04 -0.165123D-03 0.106736D-03 0.976339D-04 23 0.316352D-03 -0.516311D-04 0.243350D-03 0.175787D-03 0.258623D-04 24 -0.283681D-03 0.381463D-04 -0.208249D-03 -0.120304D-03 -0.479455D-04 25 -0.698874D-04 0.910488D-05 -0.148814D-04 -0.461763D-03 -0.628594D-03 26 0.836585D-04 0.197758D-03 0.137359D-03 0.113392D-02 -0.198050D-03 27 -0.577318D-04 0.151495D-03 -0.236157D-03 -0.305169D-03 -0.916842D-03 21 22 23 24 25 21 0.127715D+00 22 -0.150567D-03 0.774424D-01 23 -0.130048D-04 0.731361D-01 0.194314D+00 24 -0.232303D-03 -0.918836D-01 -0.142926D+00 0.142682D+00 25 0.649792D-03 -0.359199D-02 0.481733D-02 0.334646D-02 0.225865D+00 26 0.675721D-03 -0.148151D-01 0.646186D-02 0.109992D-01 -0.663433D-01 27 0.118232D-02 0.108367D-01 -0.606748D-02 -0.486415D-02 -0.160499D+00 26 27 26 0.605460D-01 27 0.294975D-01 0.124980D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.308750D+00 2 0.134420D-01 0.308892D+00 3 0.512461D-02 0.142575D-01 0.310755D+00 4 0.143242D-01 0.512765D-02 0.393070D-02 0.310884D+00 5 0.203604D-02 -0.594089D-03 -0.161001D-03 0.263007D-03 0.360291D+00 6 0.898918D-03 0.810268D-03 0.700359D-03 0.236845D-04 -0.148455D-03 7 -0.601280D-03 0.208044D-02 0.266453D-03 -0.162628D-03 0.242845D-03 8 0.794834D-03 0.911201D-03 0.180515D-04 0.700822D-03 0.467552D-04 9 0.844027D-02 0.842003D-02 -0.612974D-02 -0.611940D-02 -0.378931D-02 10 0.114409D-01 -0.135693D-01 0.404416D-02 -0.900549D-03 0.378079D-02 11 0.947801D-02 -0.115395D-01 -0.199473D-02 0.247665D-02 0.598355D-03 12 -0.115441D-01 0.944210D-02 0.247674D-02 -0.200347D-02 -0.164978D-03 13 -0.135508D-01 0.114776D-01 -0.896638D-03 0.404225D-02 0.859258D-03 14 -0.535657D-02 -0.532749D-02 0.324235D-02 0.324595D-02 -0.105289D-02 15 0.800932D-02 -0.448636D-02 0.384407D-02 -0.477593D-03 0.372107D-02 16 0.979924D-02 0.365357D-02 -0.314254D-02 0.158766D-02 -0.104277D-01 17 -0.177724D-01 0.806856D-03 -0.708239D-03 -0.111901D-02 0.671198D-02 18 -0.447701D-02 0.804801D-02 -0.500913D-03 0.386415D-02 0.159678D-03 19 0.367169D-02 0.981289D-02 0.160716D-02 -0.314948D-02 0.194903D-03 20 0.796715D-03 -0.178502D-01 -0.110920D-02 -0.716976D-03 -0.353923D-03 21 -0.652166D-04 0.460521D-03 -0.298905D-02 0.360203D-02 -0.204516D-03 22 -0.244974D-02 0.228626D-02 -0.250976D-02 0.424514D-02 -0.649084D-03 23 -0.688659D-03 0.851172D-02 -0.108092D-02 -0.388814D-02 -0.270832D-03 24 -0.307318D-02 0.103375D-01 -0.601628D-03 -0.324504D-02 -0.715400D-03 25 0.453245D-02 -0.118524D-01 0.398130D-02 0.861804D-03 0.919950D-03 26 0.214793D-02 -0.100266D-01 0.446060D-02 0.150491D-02 0.475382D-03 27 0.413346D-03 -0.205521D-03 0.361788D-02 -0.300428D-02 0.124748D-02 28 0.221810D-02 -0.240106D-02 0.424191D-02 -0.251875D-02 0.111046D-02 29 -0.118647D-01 0.445630D-02 0.882961D-03 0.397150D-02 -0.851148D-03 30 -0.100600D-01 0.226076D-02 0.150699D-02 0.445704D-02 -0.988166D-03 31 0.854003D-02 -0.809104D-03 -0.386662D-02 -0.109109D-02 0.195431D-04 32 0.103448D-01 -0.300465D-02 -0.324259D-02 -0.605557D-03 -0.117475D-03 6 7 8 9 10 6 0.360442D+00 7 0.471043D-04 0.360715D+00 8 0.119565D-03 -0.218812D-03 0.360458D+00 9 0.396395D-02 -0.378550D-02 0.395018D-02 0.104510D+00 10 -0.230195D-02 0.862565D-03 -0.193693D-02 -0.350419D-01 0.539744D-01 11 0.206592D-03 -0.173011D-03 -0.681536D-03 -0.321216D-01 -0.169605D-02 12 -0.686539D-03 0.577554D-03 0.202821D-03 -0.321148D-01 -0.232330D-01 13 -0.194520D-02 0.379567D-02 -0.229715D-02 -0.349847D-01 0.193092D-01 14 0.474622D-03 -0.104670D-02 0.475166D-03 0.226132D-01 -0.114628D-01 15 -0.998026D-02 0.159863D-03 -0.311597D-03 -0.810596D-02 0.965733D-02 16 0.268907D-02 0.193988D-03 0.659075D-03 0.837492D-02 -0.777106D-02 17 0.729645D-02 -0.351903D-03 -0.346419D-03 -0.273798D-03 -0.188629D-02 18 -0.309969D-03 0.374505D-02 -0.996417D-02 -0.816088D-02 0.414787D-02 19 0.658868D-03 -0.104151D-01 0.270824D-02 0.843801D-02 -0.502477D-02 20 -0.348542D-03 0.667159D-02 0.725743D-02 -0.278853D-03 0.877009D-03 21 0.425722D-03 0.126020D-02 -0.841507D-03 0.269495D-02 0.318679D-02 22 -0.132314D-04 0.112598D-02 -0.912786D-03 0.304267D-02 0.320344D-02 23 0.601396D-03 0.110678D-04 0.739007D-03 0.809384D-02 -0.114491D-01 24 0.162443D-03 -0.123145D-03 0.667729D-03 0.844156D-02 -0.114325D-01 25 -0.894407D-05 -0.854788D-03 -0.154494D-03 -0.215644D-02 0.419369D-02 26 -0.447898D-03 -0.989001D-03 -0.225772D-03 -0.180873D-02 0.421034D-02 27 -0.845168D-03 -0.256789D-03 0.375564D-03 0.263301D-02 0.129094D-01 28 -0.919006D-03 -0.601996D-03 0.363700D-04 0.299759D-02 0.128849D-01 29 -0.158407D-03 0.876583D-03 -0.578015D-04 -0.216211D-02 -0.151144D-01 30 -0.232245D-03 0.531375D-03 -0.396995D-03 -0.179753D-02 -0.151390D-01 31 0.744280D-03 -0.320341D-03 0.552140D-03 0.807819D-02 0.578184D-03 32 0.670442D-03 -0.665549D-03 0.212946D-03 0.844277D-02 0.553609D-03 11 12 13 14 15 11 0.510631D-01 12 0.188488D-01 0.510190D-01 13 -0.232862D-01 -0.171936D-02 0.539823D-01 14 -0.106024D-01 -0.106052D-01 -0.114664D-01 0.211538D-01 15 -0.877211D-03 -0.225305D-02 0.411533D-02 -0.204931D-02 0.755265D-01 16 0.128943D-02 0.944283D-03 -0.499804D-02 0.161441D-02 -0.420172D-01 17 -0.408894D-03 0.131251D-02 0.883041D-03 0.432633D-03 -0.335022D-01 18 -0.225450D-02 -0.914314D-03 0.971851D-02 -0.204627D-02 0.811243D-03 19 0.930944D-03 0.130198D-02 -0.781117D-02 0.161423D-02 -0.120165D-02 20 0.132496D-02 -0.386472D-03 -0.190745D-02 0.431282D-03 0.391061D-03 21 -0.576804D-02 -0.132806D-01 0.129085D-01 -0.717802D-04 0.715444D-03 22 -0.599859D-02 -0.135569D-01 0.128752D-01 0.847307D-04 0.514354D-03 23 -0.500747D-02 0.131398D-01 0.591945D-03 -0.646592D-02 -0.723302D-03 24 -0.523802D-02 0.128634D-01 0.558666D-03 -0.630941D-02 -0.924392D-03 25 0.943350D-02 -0.225477D-02 -0.151289D-01 0.662584D-02 0.176175D-02 26 0.920295D-02 -0.253112D-02 -0.151622D-01 0.678235D-02 0.156066D-02 27 -0.132573D-01 -0.573234D-02 0.319612D-02 -0.735497D-04 0.303267D-02 28 -0.135550D-01 -0.598285D-02 0.322543D-02 0.845914D-04 0.289411D-02 29 -0.225223D-02 0.943300D-02 0.418402D-02 0.661928D-02 -0.208832D-02 30 -0.254998D-02 0.918250D-02 0.421333D-02 0.677742D-02 -0.222688D-02 31 0.131741D-01 -0.498806D-02 -0.114681D-01 -0.646443D-02 -0.702835D-03 32 0.128763D-01 -0.523856D-02 -0.114387D-01 -0.630629D-02 -0.841394D-03 16 17 18 19 20 16 0.755912D-01 17 -0.335666D-01 0.670550D-01 18 -0.119790D-02 0.388456D-03 0.756502D-01 19 0.216079D-02 -0.959521D-03 -0.421766D-01 0.756512D-01 20 -0.963116D-03 0.570611D-03 -0.334725D-01 -0.334733D-01 0.669436D-01 21 -0.784314D-03 0.103009D-03 0.306504D-02 -0.242874D-02 -0.635998D-03 22 -0.965819D-03 0.430830D-03 0.293415D-02 -0.239209D-02 -0.539716D-03 23 0.538977D-03 0.219910D-03 -0.731278D-03 0.141576D-02 -0.683762D-03 24 0.357472D-03 0.547731D-03 -0.862162D-03 0.145242D-02 -0.587480D-03 25 -0.118099D-02 -0.546072D-03 -0.209593D-02 0.104110D-02 0.105547D-02 26 -0.136250D-02 -0.218251D-03 -0.222682D-02 0.107775D-02 0.115176D-02 27 -0.241314D-02 -0.618533D-03 0.651902D-03 -0.785118D-03 0.144767D-03 28 -0.236199D-02 -0.525040D-03 0.527222D-03 -0.938259D-03 0.404078D-03 29 0.103873D-02 0.105128D-02 0.172332D-02 -0.120207D-02 -0.509489D-03 30 0.108988D-02 0.114478D-02 0.159864D-02 -0.135522D-02 -0.250178D-03 31 0.139230D-02 -0.687299D-03 -0.782979D-03 0.536409D-03 0.258639D-03 32 0.144345D-02 -0.593806D-03 -0.907658D-03 0.383268D-03 0.517951D-03 21 22 23 24 25 21 0.111101D-01 22 0.869724D-02 0.101504D-01 23 -0.179879D-02 -0.431433D-02 0.123491D-01 24 -0.421163D-02 -0.286116D-02 0.983354D-02 0.111840D-01 25 -0.326962D-02 -0.571503D-02 -0.459343D-02 -0.703884D-02 0.109011D-01 26 -0.568246D-02 -0.426186D-02 -0.710897D-02 -0.568837D-02 0.845571D-02 27 -0.297481D-02 -0.304049D-02 0.941527D-03 0.875849D-03 0.808214D-03 28 -0.303683D-02 -0.353327D-02 0.791553D-03 0.295118D-03 0.670180D-03 29 0.793636D-03 0.664442D-03 0.355361D-03 0.226166D-03 -0.143776D-02 30 0.731612D-03 0.171660D-03 0.205388D-03 -0.354565D-03 -0.157579D-02 31 0.938427D-03 0.792465D-03 0.539062D-03 0.393100D-03 0.363516D-03 32 0.876403D-03 0.299683D-03 0.389088D-03 -0.187631D-03 0.225482D-03 26 27 28 29 30 26 0.987630D-02 27 0.742536D-03 0.111233D-01 28 0.173744D-03 0.869651D-02 0.101568D-01 29 -0.156695D-02 -0.324156D-02 -0.570943D-02 0.109160D-01 30 -0.213575D-02 -0.566834D-02 -0.424910D-02 0.844815D-02 0.986739D-02 31 0.217554D-03 -0.179224D-02 -0.432827D-02 -0.457348D-02 -0.710951D-02 32 -0.351237D-03 -0.421902D-02 -0.286794D-02 -0.704135D-02 -0.569026D-02 31 32 31 0.123770D-01 32 0.984099D-02 0.111921D-01 Leave Link 716 at Tue Mar 17 16:34:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001237147 RMS 0.000350512 Search for a local minimum. Step number 20 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.06D+00 RLast= 2.83D-01 DXMaxT set to 4.00D-01 Eigenvalues --- -0.00237 0.00171 0.00606 0.00643 0.04335 Eigenvalues --- 0.04543 0.08033 0.09639 0.09692 0.10044 Eigenvalues --- 0.11525 0.12728 0.16526 0.29866 0.30254 Eigenvalues --- 0.31544 0.33981 0.36072 0.36109 0.36142 Eigenvalues --- 0.362341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.87675108D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.400) exceeded in Quadratic search. -- Step size scaled by 0.169 Iteration 1 RMS(Cart)= 0.07219013 RMS(Int)= 0.00403276 Iteration 2 RMS(Cart)= 0.00401612 RMS(Int)= 0.00037962 Iteration 3 RMS(Cart)= 0.00001005 RMS(Int)= 0.00037953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82465 -0.00005 0.00000 0.00230 0.00230 2.82694 R2 2.82451 0.00001 0.00000 0.00221 0.00221 2.82672 R3 2.09998 -0.00016 0.00000 -0.00352 -0.00352 2.09646 R4 2.09982 -0.00010 0.00000 -0.00347 -0.00347 2.09635 R5 2.06506 0.00004 0.00000 0.00000 0.00000 2.06506 R6 2.06391 0.00013 0.00000 0.00055 0.00055 2.06446 R7 2.06468 0.00014 0.00000 0.00002 0.00002 2.06470 R8 2.06391 0.00007 0.00000 0.00051 0.00051 2.06442 A1 1.97204 -0.00124 0.00000 -0.03257 -0.03264 1.93940 A2 1.90745 0.00055 0.00000 0.00752 0.00744 1.91488 A3 1.92302 0.00013 0.00000 0.00462 0.00456 1.92757 A4 1.92321 0.00012 0.00000 0.00459 0.00453 1.92774 A5 1.90765 0.00058 0.00000 0.00760 0.00752 1.91516 A6 1.82481 -0.00004 0.00000 0.01182 0.01172 1.83653 A7 2.09330 -0.00019 0.00000 -0.00573 -0.00658 2.08672 A8 2.12531 -0.00011 0.00000 0.00524 0.00439 2.12970 A9 2.06446 0.00030 0.00000 -0.00061 -0.00147 2.06299 A10 2.09090 0.00005 0.00000 -0.00513 -0.00602 2.08488 A11 2.12410 0.00002 0.00000 0.00568 0.00479 2.12889 A12 2.06817 -0.00007 0.00000 -0.00093 -0.00183 2.06634 D1 0.78298 0.00018 0.00000 0.06947 0.06951 0.85249 D2 -2.34170 0.00053 0.00000 0.14760 0.14760 -2.19410 D3 2.93102 -0.00013 0.00000 0.05831 0.05832 2.98934 D4 -0.19365 0.00023 0.00000 0.13644 0.13640 -0.05724 D5 -1.35641 0.00020 0.00000 0.07925 0.07927 -1.27714 D6 1.80210 0.00056 0.00000 0.15738 0.15736 1.95946 D7 0.79413 0.00009 0.00000 0.06749 0.06753 0.86166 D8 -2.34179 0.00052 0.00000 0.14743 0.14743 -2.19437 D9 -1.34514 0.00017 0.00000 0.07739 0.07741 -1.26773 D10 1.80212 0.00060 0.00000 0.15733 0.15731 1.95942 D11 2.94207 -0.00017 0.00000 0.05642 0.05642 2.99849 D12 -0.19386 0.00026 0.00000 0.13636 0.13632 -0.05754 Item Value Threshold Converged? Maximum Force 0.001237 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.203751 0.001800 NO RMS Displacement 0.072924 0.001200 NO Predicted change in Energy=-6.747686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 16:34:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047604 -0.071430 0.001507 2 6 0 1.443025 0.005098 0.101755 3 6 0 -0.653340 1.294034 -0.076703 4 1 0 -0.332612 -0.673333 -0.885764 5 1 0 -0.466862 -0.617877 0.871138 6 1 0 1.900437 0.676349 0.832761 7 1 0 2.098336 -0.525151 -0.593143 8 1 0 -0.256633 2.017558 -0.792867 9 1 0 -1.432486 1.621797 0.615348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495955 0.000000 3 C 1.495836 2.467377 0.000000 4 H 1.109399 2.142043 2.151274 0.000000 5 H 1.109342 2.151212 2.142097 1.762896 0.000000 6 H 2.246113 1.092782 2.780366 3.124336 2.698259 7 H 2.272560 1.092465 3.338842 2.452976 2.955158 8 H 2.244682 2.781939 1.092591 2.693566 3.123881 9 H 2.271941 3.338571 1.092443 2.954773 2.452346 6 7 8 9 6 H 0.000000 7 H 1.875092 0.000000 8 H 3.015702 3.471475 0.000000 9 H 3.471241 4.305408 1.876786 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000212 0.566124 0.000067 2 6 0 1.232687 -0.279398 -0.054088 3 6 0 -1.232354 -0.280353 0.053239 4 1 0 0.045982 1.239211 0.880741 5 1 0 -0.046645 1.240259 -0.879719 6 1 0 1.292615 -1.099763 -0.773521 7 1 0 2.048128 -0.161218 0.663247 8 1 0 -1.293270 -1.095564 0.778136 9 1 0 -2.047534 -0.161165 -0.664192 --------------------------------------------------------------------- Rotational constants (GHZ): 33.6405842 9.7155828 8.4789451 Leave Link 202 at Tue Mar 17 16:34:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2522933955 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 Tue Mar 17 16:34:49 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= 557 NPtTot= 70664 NUsed= 74600 NTot= 74632 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 16:34:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 16:34:53 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9370 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= -117.840098857545 Leave Link 401 at Tue Mar 17 16:34:55 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. Integral symmetry usage will be decided dynamically. 74599 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950862. IEnd= 112308 IEndB= 112308 NGot= 157286400 MDV= 149071069 LenX= 149071069 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= -117.800218657905 DIIS: error= 3.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.800218657905 IErMin= 1 ErrMin= 3.94D-03 ErrMax= 3.94D-03 EMaxC= 1.00D-01 BMatC= 6.50D-03 BMatP= 6.50D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 GapD= 0.229 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.27D-03 MaxDP=2.09D-02 OVMax= 3.46D-02 Cycle 2 Pass 0 IDiag 1: E= -117.804445133505 Delta-E= -0.004226475600 Rises=F Damp=F DIIS: error= 6.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.804445133505 IErMin= 2 ErrMin= 6.93D-04 ErrMax= 6.93D-04 EMaxC= 1.00D-01 BMatC= 2.23D-04 BMatP= 6.50D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.93D-03 Coeff-Com: -0.120D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.119D+00 0.112D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.07D-04 MaxDP=4.84D-03 DE=-4.23D-03 OVMax= 9.67D-03 Cycle 3 Pass 0 IDiag 1: E= -117.804692812186 Delta-E= -0.000247678680 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.804692812186 IErMin= 3 ErrMin= 2.54D-04 ErrMax= 2.54D-04 EMaxC= 1.00D-01 BMatC= 3.38D-05 BMatP= 2.23D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: -0.356D-01 0.178D+00 0.858D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.355D-01 0.177D+00 0.858D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.11D-05 MaxDP=1.45D-03 DE=-2.48D-04 OVMax= 2.75D-03 Cycle 4 Pass 0 IDiag 1: E= -117.804709921255 Delta-E= -0.000017109070 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804709921255 IErMin= 4 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 3.38D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: 0.100D-01-0.181D+00 0.379D+00 0.792D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.100D-01-0.181D+00 0.378D+00 0.793D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.51D-05 MaxDP=7.13D-04 DE=-1.71D-05 OVMax= 1.38D-03 Cycle 5 Pass 0 IDiag 1: E= -117.804715589303 Delta-E= -0.000005668048 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.804715589303 IErMin= 5 ErrMin= 3.46D-05 ErrMax= 3.46D-05 EMaxC= 1.00D-01 BMatC= 4.72D-07 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-02-0.633D-01 0.752D-01 0.252D+00 0.732D+00 Coeff: 0.464D-02-0.633D-01 0.752D-01 0.252D+00 0.732D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=1.32D-04 DE=-5.67D-06 OVMax= 2.06D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.804746907085 Delta-E= -0.000031317782 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.804746907085 IErMin= 1 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 6.75D-08 BMatP= 6.75D-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=7.40D-06 MaxDP=1.32D-04 DE=-3.13D-05 OVMax= 1.05D-04 Cycle 7 Pass 1 IDiag 1: E= -117.804746920466 Delta-E= -0.000000013381 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.804746920466 IErMin= 1 ErrMin= 1.03D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 6.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D+00 0.561D+00 Coeff: 0.439D+00 0.561D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=2.99D-05 DE=-1.34D-08 OVMax= 3.61D-05 Cycle 8 Pass 1 IDiag 1: E= -117.804746932114 Delta-E= -0.000000011648 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.804746932114 IErMin= 3 ErrMin= 2.99D-06 ErrMax= 2.99D-06 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 4.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-02 0.178D+00 0.826D+00 Coeff: -0.402D-02 0.178D+00 0.826D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.05D-07 MaxDP=6.90D-06 DE=-1.16D-08 OVMax= 2.14D-05 Cycle 9 Pass 1 IDiag 1: E= -117.804746933144 Delta-E= -0.000000001030 Rises=F Damp=F DIIS: error= 6.65D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804746933144 IErMin= 4 ErrMin= 6.65D-07 ErrMax= 6.65D-07 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 2.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-01 0.108D-02 0.215D+00 0.822D+00 Coeff: -0.380D-01 0.108D-02 0.215D+00 0.822D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=2.14D-06 DE=-1.03D-09 OVMax= 1.06D-05 Cycle 10 Pass 1 IDiag 1: E= -117.804746933269 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.804746933269 IErMin= 5 ErrMin= 1.97D-07 ErrMax= 1.97D-07 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-02-0.272D-01-0.144D+00-0.507D-01 0.122D+01 Coeff: 0.510D-02-0.272D-01-0.144D+00-0.507D-01 0.122D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.24D-06 DE=-1.25D-10 OVMax= 5.85D-06 Cycle 11 Pass 1 IDiag 1: E= -117.804746933287 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 8.28D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.804746933287 IErMin= 6 ErrMin= 8.28D-08 ErrMax= 8.28D-08 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 1.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-02-0.125D-01-0.738D-01-0.516D-01 0.555D+00 0.579D+00 Coeff: 0.383D-02-0.125D-01-0.738D-01-0.516D-01 0.555D+00 0.579D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=2.87D-07 DE=-1.72D-11 OVMax= 4.08D-07 Cycle 12 Pass 1 IDiag 1: E= -117.804746933288 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.26D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.804746933288 IErMin= 7 ErrMin= 1.26D-08 ErrMax= 1.26D-08 EMaxC= 1.00D-01 BMatC= 6.74D-14 BMatP= 2.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03 0.155D-02 0.728D-02-0.118D-03-0.738D-01 0.783D-01 Coeff-Com: 0.987D+00 Coeff: -0.129D-03 0.155D-02 0.728D-02-0.118D-03-0.738D-01 0.783D-01 Coeff: 0.987D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.86D-09 MaxDP=4.49D-08 DE=-9.66D-13 OVMax= 5.33D-08 SCF Done: E(UB+HF-LYP) = -117.804746933 A.U. after 12 cycles Convg = 0.2864D-08 -V/T = 2.0086 S**2 = 0.9047 KE= 1.168027502637D+02 PE=-4.106321121737D+02 EE= 1.067723215812D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9047, after 0.0407 Leave Link 502 at Tue Mar 17 16:35:13 2009, MaxMem= 157286400 cpu: 16.5 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Tue Mar 17 16:35:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 16:35:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 16:35:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 16:36:18 2009, MaxMem= 157286400 cpu: 57.6 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. 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. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 12 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.09D-15 Conv= 1.00D-12. Inverted reduced A of dimension 177 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 34.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 16:37:18 2009, MaxMem= 157286400 cpu: 58.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 16:37:20 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 16:37:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second 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 Tue Mar 17 16:38:16 2009, MaxMem= 157286400 cpu: 51.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-9.60899601D-04 9.32905758D-02 1.48595370D-03 Polarizability= 4.39887892D+01 1.18869923D-03 3.03646177D+01 2.27720136D+00 1.21103700D-03 2.79379164D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000791133 -0.001342281 0.000061373 2 6 -0.000228525 0.000197128 0.001515932 3 6 0.000295426 -0.000474613 -0.001622188 4 1 0.000347592 0.000021242 0.000057667 5 1 -0.000150346 0.000287760 -0.000019661 6 1 -0.000092965 -0.000263811 0.000434609 7 1 -0.000120436 0.001007819 -0.001125489 8 1 -0.000258785 0.000064825 -0.000355389 9 1 0.000999173 0.000501932 0.001053145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622188 RMS 0.000696974 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.446086D+00 2 0.226152D-01 0.469210D+00 3 -0.133140D-01 0.754071D-02 0.514296D+00 4 -0.231299D+00 -0.182840D-01 -0.204835D-01 0.534610D+00 5 -0.146781D-01 -0.475264D-01 -0.193389D-01 0.671516D-02 0.288956D+00 6 0.171594D-03 -0.175916D-01 -0.649389D-01 -0.217722D-01 0.279604D+00 7 -0.721686D-01 0.662531D-01 0.928519D-02 -0.214825D-01 0.221826D-01 8 0.619223D-01 -0.207714D+00 0.246668D-01 0.109753D-01 -0.470665D-02 9 0.168612D-01 0.577380D-02 -0.640793D-01 -0.295624D-02 0.636179D-03 10 -0.533609D-01 -0.274320D-01 -0.468697D-01 -0.126730D-01 -0.192601D-01 11 -0.376449D-01 -0.109856D+00 -0.109395D+00 -0.153502D-02 -0.337831D-03 12 -0.539517D-01 -0.997554D-01 -0.201198D+00 0.169694D-02 -0.154029D-02 13 -0.738627D-01 -0.500896D-01 0.769400D-01 -0.192017D-01 -0.913239D-02 14 -0.395421D-01 -0.954981D-01 0.931794D-01 -0.302325D-02 0.694892D-03 15 0.653235D-01 0.949996D-01 -0.195157D+00 0.421351D-02 -0.204910D-02 16 -0.711124D-02 -0.156694D-01 -0.196195D-01 -0.100525D+00 -0.718941D-01 17 0.323108D-02 -0.353516D-02 -0.207989D-02 -0.769928D-01 -0.138376D+00 18 0.152675D-02 0.337959D-02 0.313834D-02 -0.774566D-01 -0.142299D+00 19 -0.869942D-02 0.112260D-01 0.162803D-01 -0.153679D+00 0.844881D-01 20 0.930624D-04 0.743763D-02 0.302028D-02 0.831680D-01 -0.976445D-01 21 -0.105009D-01 -0.900624D-03 0.236890D-02 0.113558D+00 -0.114673D+00 22 0.858567D-03 0.735917D-02 -0.695406D-02 0.273905D-02 0.173097D-02 23 -0.117762D-01 -0.118073D-01 0.181517D-01 -0.214145D-02 0.249294D-02 24 -0.252962D-02 -0.314295D-02 0.331160D-02 0.122564D-02 0.138869D-02 25 -0.443314D-03 0.402171D-02 0.473534D-02 0.151201D-02 -0.152199D-03 26 0.157797D-01 -0.709692D-03 -0.157451D-01 0.111807D-02 -0.355248D-02 27 -0.358675D-02 0.969683D-02 0.225832D-02 0.197440D-02 -0.172883D-02 6 7 8 9 10 6 0.385784D+00 7 -0.170446D-02 0.340017D+00 8 0.238579D-02 -0.893979D-01 0.492691D+00 9 0.165650D-02 -0.261699D+00 -0.107046D+00 0.377188D+00 10 -0.283399D-01 0.129497D-02 0.735684D-02 0.105728D-01 0.668971D-01 11 -0.129622D-02 0.154563D-02 -0.195043D-01 -0.195021D-01 0.335978D-01 12 -0.342578D-02 0.370656D-02 -0.324728D-02 0.405889D-02 0.557959D-01 13 0.216208D-01 0.564470D-02 0.798325D-02 -0.114224D-01 0.296459D-02 14 -0.704645D-03 -0.103831D-01 -0.190373D-01 0.254031D-01 0.538191D-02 15 0.439176D-02 0.201810D-02 -0.104447D-02 -0.302141D-02 0.863871D-02 16 -0.785963D-01 0.271100D-02 -0.214234D-02 0.445415D-03 -0.583708D-02 17 -0.144714D+00 0.172103D-02 0.251391D-02 0.165265D-02 -0.745134D-03 18 -0.168063D+00 -0.640318D-03 -0.170050D-02 -0.102667D-03 0.339776D-03 19 0.110192D+00 -0.293864D-02 -0.113218D-02 0.103919D-02 0.183596D-02 20 -0.115126D+00 -0.246803D-02 0.885822D-03 0.974962D-03 0.832360D-04 21 -0.155496D+00 0.236647D-02 -0.101164D-02 0.224196D-03 0.616538D-03 22 -0.119233D-02 -0.719974D-01 -0.643172D-01 0.931324D-01 0.437732D-03 23 -0.112430D-02 -0.592863D-01 -0.172935D+00 0.135215D+00 -0.227776D-03 24 -0.920892D-04 0.917649D-01 0.133347D+00 -0.162347D+00 -0.113754D-03 25 -0.379185D-03 -0.181080D+00 0.687519D-01 0.154026D+00 -0.155933D-02 26 -0.143315D-02 0.698330D-01 -0.721928D-01 -0.431077D-01 0.124522D-02 27 0.183953D-03 0.154902D+00 -0.463502D-01 -0.153578D+00 -0.640388D-03 11 12 13 14 15 11 0.123558D+00 12 0.117298D+00 0.219128D+00 13 0.408757D-02 -0.624208D-02 0.869591D-01 14 0.780979D-02 -0.123635D-01 0.458729D-01 0.110350D+00 15 0.118742D-01 -0.210170D-01 -0.800632D-01 -0.104749D+00 0.212372D+00 16 -0.391187D-03 -0.257897D-03 0.311440D-03 -0.288555D-03 0.355525D-03 17 0.779759D-03 0.410495D-03 0.161737D-03 0.409393D-03 0.241010D-04 18 -0.130210D-03 0.128349D-02 -0.818208D-03 -0.301766D-03 0.531203D-04 19 0.259778D-03 0.283157D-05 -0.319193D-02 0.405354D-03 0.152348D-03 20 0.299323D-03 0.191293D-03 -0.987972D-03 -0.145816D-02 0.107128D-02 21 0.583963D-03 0.116331D-02 -0.607600D-04 0.692360D-03 -0.470143D-04 22 0.221835D-03 0.159505D-03 -0.110082D-03 0.216567D-02 -0.442186D-03 23 0.302608D-03 -0.322781D-03 0.252778D-02 -0.495164D-02 -0.408761D-04 24 0.882430D-03 0.931631D-04 0.304536D-03 -0.356009D-03 0.129197D-02 25 -0.141535D-03 -0.910114D-03 0.486600D-03 -0.588825D-03 -0.196318D-03 26 -0.305081D-02 -0.670858D-03 -0.423258D-03 0.168100D-02 -0.859449D-04 27 -0.315364D-03 -0.869160D-04 -0.258733D-03 -0.800142D-03 0.113397D-02 16 17 18 19 20 16 0.102546D+00 17 0.796067D-01 0.141703D+00 18 0.860909D-01 0.150102D+00 0.170830D+00 19 0.827054D-02 -0.699406D-02 -0.879454D-02 0.158597D+00 20 0.104273D-01 -0.368739D-02 -0.931294D-02 -0.894688D-01 0.945391D-01 21 0.118925D-01 -0.557600D-02 -0.665039D-02 -0.118582D+00 0.120217D+00 22 -0.156952D-03 -0.417400D-04 -0.119159D-03 0.939320D-04 0.203147D-03 23 0.256349D-03 -0.522714D-04 0.182014D-03 0.250390D-03 -0.545368D-04 24 -0.208967D-03 0.254233D-04 -0.202497D-03 -0.118939D-03 0.794345D-04 25 -0.208312D-03 0.532360D-04 -0.128677D-03 -0.287603D-03 -0.105002D-02 26 0.952716D-04 0.245355D-03 0.808097D-04 0.965377D-03 -0.317277D-03 27 -0.101685D-03 0.155428D-03 -0.286370D-03 -0.170864D-03 -0.111520D-02 21 22 23 24 25 21 0.157666D+00 22 -0.170985D-03 0.708747D-01 23 0.255645D-04 0.655322D-01 0.179910D+00 24 -0.280690D-03 -0.945732D-01 -0.144317D+00 0.164605D+00 25 0.881452D-03 -0.273956D-02 0.486510D-02 0.424933D-02 0.184320D+00 26 0.642605D-03 -0.128540D-01 0.709548D-02 0.120924D-01 -0.757594D-01 27 0.105155D-02 0.101600D-01 -0.776948D-02 -0.637998D-02 -0.162278D+00 26 27 26 0.708012D-01 27 0.482270D-01 0.155703D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.306358D+00 2 0.140329D-01 0.306542D+00 3 0.485505D-02 0.132499D-01 0.315045D+00 4 0.133091D-01 0.486422D-02 0.351719D-02 0.315127D+00 5 0.218557D-02 -0.665187D-03 -0.239957D-03 0.313286D-03 0.360362D+00 6 0.971748D-03 0.926692D-03 0.687152D-03 -0.357568D-04 -0.179358D-03 7 -0.674117D-03 0.221712D-02 0.315484D-03 -0.240843D-03 0.209189D-03 8 0.910176D-03 0.981610D-03 -0.408612D-04 0.686544D-03 0.841388D-04 9 0.272465D-02 0.266938D-02 -0.625088D-02 -0.623955D-02 -0.387545D-02 10 0.130377D-01 -0.114949D-01 0.387384D-02 -0.962619D-03 0.376246D-02 11 0.108621D-01 -0.962559D-02 -0.196425D-02 0.273052D-02 0.605568D-03 12 -0.964503D-02 0.108421D-01 0.273056D-02 -0.197302D-02 -0.608251D-04 13 -0.114857D-01 0.130798D-01 -0.958149D-03 0.387061D-02 0.801365D-03 14 -0.592599D-02 -0.590818D-02 0.311348D-02 0.311741D-02 -0.102892D-02 15 0.840942D-02 -0.423478D-02 0.391217D-02 -0.720284D-03 0.364707D-02 16 0.992774D-02 0.298300D-02 -0.329713D-02 0.181943D-02 -0.103495D-01 17 -0.179943D-01 0.104343D-02 -0.651985D-03 -0.114620D-02 0.677102D-02 18 -0.422698D-02 0.842357D-02 -0.740167D-03 0.392720D-02 0.544889D-04 19 0.300392D-02 0.992179D-02 0.183678D-02 -0.330175D-02 0.281818D-03 20 0.103681D-02 -0.180543D-01 -0.113860D-02 -0.659295D-03 -0.322340D-03 21 0.876147D-03 0.267307D-03 -0.307872D-02 0.362681D-02 0.161516D-03 22 -0.245149D-02 0.283435D-02 -0.259013D-02 0.428241D-02 -0.108351D-02 23 -0.555968D-03 0.788405D-02 -0.116007D-02 -0.370761D-02 0.666204D-04 24 -0.388360D-02 0.104511D-01 -0.671479D-03 -0.305201D-02 -0.117840D-02 25 0.612821D-02 -0.115350D-01 0.374857D-02 0.108043D-02 0.136640D-02 26 0.280057D-02 -0.896798D-02 0.423716D-02 0.173602D-02 0.121379D-03 27 0.224192D-03 0.749257D-03 0.363842D-02 -0.309076D-02 0.124661D-02 28 0.276952D-02 -0.241190D-02 0.428025D-02 -0.259778D-02 0.106862D-02 29 -0.115499D-01 0.606534D-02 0.109595D-02 0.374063D-02 -0.850415D-03 30 -0.900459D-02 0.290418D-02 0.173779D-02 0.423361D-02 -0.102841D-02 31 0.791046D-02 -0.664958D-03 -0.369218D-02 -0.116777D-02 -0.363049D-04 32 0.104558D-01 -0.382611D-02 -0.305035D-02 -0.674784D-03 -0.214296D-03 6 7 8 9 10 6 0.359952D+00 7 0.838916D-04 0.360756D+00 8 0.115535D-03 -0.240193D-03 0.360016D+00 9 0.343809D-02 -0.387382D-02 0.342064D-02 0.888110D-01 10 -0.221001D-02 0.804604D-03 -0.194162D-02 -0.287149D-01 0.512600D-01 11 0.742410D-03 -0.654322D-04 -0.644545D-03 -0.287459D-01 -0.402498D-02 12 -0.651659D-03 0.589424D-03 0.741040D-03 -0.287495D-01 -0.236130D-01 13 -0.194970D-02 0.377213D-02 -0.220512D-02 -0.286527D-01 0.171900D-01 14 0.430999D-03 -0.102355D-02 0.430736D-03 0.210610D-01 -0.108746D-01 15 -0.988292D-02 0.559889D-04 -0.149860D-03 -0.635210D-02 0.934608D-02 16 0.260929D-02 0.279612D-03 0.487540D-03 0.566699D-02 -0.724883D-02 17 0.734669D-02 -0.320168D-03 -0.333519D-03 0.598184D-03 -0.207540D-02 18 -0.148545D-03 0.366481D-02 -0.987699D-02 -0.641366D-02 0.406686D-02 19 0.487452D-03 -0.103468D-01 0.262146D-02 0.573920D-02 -0.482461D-02 20 -0.335090D-03 0.674089D-02 0.731857D-02 0.594942D-03 0.784261D-03 21 0.889244D-03 0.125560D-02 -0.101630D-02 0.415809D-02 0.274902D-02 22 -0.406262D-03 0.107961D-02 -0.104961D-02 0.523275D-02 0.256401D-02 23 0.854364D-03 -0.433063D-04 0.881665D-03 0.763831D-02 -0.112103D-01 24 -0.441141D-03 -0.219302D-03 0.848350D-03 0.871296D-02 -0.113953D-01 25 0.512491D-03 -0.851699D-03 -0.101654D-03 -0.147325D-03 0.324660D-02 26 -0.783015D-03 -0.102769D-02 -0.134969D-03 0.927332D-03 0.306158D-02 27 -0.101922D-02 0.119586D-03 0.847723D-03 0.407730D-02 0.131928D-01 28 -0.105512D-02 -0.104420D-02 -0.368109D-03 0.516815D-02 0.127750D-01 29 -0.105474D-03 0.133053D-02 0.473497D-03 -0.151210D-03 -0.160944D-01 30 -0.141370D-03 0.166739D-03 -0.742335D-03 0.939631D-03 -0.165121D-01 31 0.887615D-03 0.258912D-04 0.814182D-03 0.762534D-02 0.638754D-03 32 0.851719D-03 -0.113790D-02 -0.401650D-03 0.871618D-02 0.221001D-03 11 12 13 14 15 11 0.500770D-01 12 0.185312D-01 0.500487D-01 13 -0.236634D-01 -0.404629D-02 0.512554D-01 14 -0.104896D-01 -0.104966D-01 -0.108769D-01 0.211928D-01 15 -0.220997D-02 -0.274416D-02 0.404050D-02 -0.177665D-02 0.761972D-01 16 0.314647D-02 0.174022D-02 -0.480000D-02 0.120980D-02 -0.421230D-01 17 -0.909667D-03 0.103644D-02 0.788539D-03 0.548559D-03 -0.338638D-01 18 -0.273532D-02 -0.223003D-02 0.939486D-02 -0.177663D-02 0.655565D-03 19 0.172138D-02 0.314840D-02 -0.728603D-02 0.121220D-02 -0.915673D-03 20 0.104497D-02 -0.893942D-03 -0.209030D-02 0.548055D-03 0.274644D-03 21 -0.621898D-02 -0.143948D-01 0.131796D-01 0.173222D-03 0.993420D-03 22 -0.649902D-02 -0.148522D-01 0.127605D-01 0.377193D-03 0.173978D-04 23 -0.481084D-02 0.134296D-01 0.647996D-03 -0.643801D-02 -0.326340D-03 24 -0.509088D-02 0.129723D-01 0.228955D-03 -0.623404D-02 -0.130236D-02 25 0.893087D-02 -0.243454D-02 -0.161079D-01 0.686595D-02 0.171011D-02 26 0.865083D-02 -0.289192D-02 -0.165269D-01 0.706992D-02 0.734089D-03 27 -0.143672D-01 -0.618430D-02 0.276699D-02 0.167409D-03 0.337737D-02 28 -0.148433D-01 -0.647315D-02 0.259011D-02 0.372043D-03 0.316012D-02 29 -0.243408D-02 0.892847D-02 0.323728D-02 0.686080D-02 -0.227681D-02 30 -0.291014D-02 0.863962D-02 0.306041D-02 0.706544D-02 -0.249405D-02 31 0.134560D-01 -0.480054D-02 -0.112227D-01 -0.643306D-02 -0.905105D-03 32 0.129799D-01 -0.508939D-02 -0.113995D-01 -0.622843D-02 -0.112235D-02 16 17 18 19 20 16 0.758366D-01 17 -0.335742D-01 0.671168D-01 18 -0.912470D-03 0.272409D-03 0.762610D-01 19 0.169687D-02 -0.791470D-03 -0.422661D-01 0.758428D-01 20 -0.794774D-03 0.512262D-03 -0.338218D-01 -0.334661D-01 0.670272D-01 21 -0.758055D-03 -0.122401D-04 0.340103D-02 -0.288182D-02 -0.510077D-03 22 -0.531864D-03 0.395769D-03 0.318969D-02 -0.270663D-02 -0.440500D-03 23 0.270870D-03 0.276415D-03 -0.928069D-03 0.163705D-02 -0.704068D-03 24 0.497061D-03 0.684424D-03 -0.113941D-02 0.181224D-02 -0.634491D-03 25 -0.688362D-03 -0.794778D-03 -0.227911D-02 0.127755D-02 0.101996D-02 26 -0.462171D-03 -0.386769D-03 -0.249045D-02 0.145274D-02 0.108954D-02 27 -0.286975D-02 -0.497449D-03 0.936015D-03 -0.753703D-03 0.186694D-04 28 -0.268365D-02 -0.429304D-03 0.269409D-04 -0.509770D-03 0.376434D-03 29 0.127863D-02 0.101743D-02 0.167497D-02 -0.703167D-03 -0.767152D-03 30 0.146473D-02 0.108557D-02 0.765894D-03 -0.459233D-03 -0.409388D-03 31 0.161687D-02 -0.706031D-03 -0.381458D-03 0.275305D-03 0.305761D-03 32 0.180297D-02 -0.637887D-03 -0.129053D-02 0.519238D-03 0.663526D-03 21 22 23 24 25 21 0.119529D-01 22 0.915240D-02 0.106191D-01 23 -0.157456D-02 -0.435999D-02 0.128375D-01 24 -0.437502D-02 -0.289327D-02 0.100521D-01 0.115338D-01 25 -0.333605D-02 -0.614343D-02 -0.428740D-02 -0.709478D-02 0.110727D-01 26 -0.613651D-02 -0.467671D-02 -0.707283D-02 -0.561303D-02 0.826533D-02 27 -0.300159D-02 -0.311099D-02 0.953755D-03 0.844357D-03 0.600623D-03 28 -0.311167D-02 -0.368819D-02 0.923086D-03 0.346564D-03 0.300011D-03 29 0.586245D-03 0.294742D-03 0.741878D-03 0.450375D-03 -0.174623D-02 30 0.476163D-03 -0.282463D-03 0.711208D-03 -0.474185D-04 -0.204684D-02 31 0.957648D-03 0.927320D-03 0.435755D-03 0.405427D-03 0.751374D-03 32 0.847566D-03 0.350114D-03 0.405085D-03 -0.923660D-04 0.450762D-03 26 27 28 29 30 26 0.972513D-02 27 0.491225D-03 0.119547D-01 28 -0.276510D-03 0.916038D-02 0.106190D-01 29 -0.203773D-02 -0.332072D-02 -0.612856D-02 0.110761D-01 30 -0.280547D-02 -0.611500D-02 -0.466996D-02 0.826830D-02 0.971334D-02 31 0.721046D-03 -0.158040D-02 -0.436660D-02 -0.428038D-02 -0.706658D-02 32 -0.466891D-04 -0.437469D-02 -0.290800D-02 -0.708823D-02 -0.562154D-02 31 32 31 0.128509D-01 32 0.100647D-01 0.115314D-01 Leave Link 716 at Tue Mar 17 16:38:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002376661 RMS 0.000663238 Search for a local minimum. Step number 21 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.07D+00 RLast= 4.00D-01 DXMaxT set to 5.66D-01 Eigenvalues --- -0.00435 0.00202 0.00678 0.00700 0.04504 Eigenvalues --- 0.04556 0.07940 0.09614 0.09664 0.09971 Eigenvalues --- 0.11622 0.12890 0.14769 0.29912 0.30410 Eigenvalues --- 0.31694 0.33902 0.36037 0.36084 0.36138 Eigenvalues --- 0.362031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.60636763D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.566) exceeded in Quadratic search. -- Step size scaled by 0.269 Iteration 1 RMS(Cart)= 0.10870426 RMS(Int)= 0.00991630 Iteration 2 RMS(Cart)= 0.01093710 RMS(Int)= 0.00074176 Iteration 3 RMS(Cart)= 0.00008496 RMS(Int)= 0.00073460 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00073460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82694 -0.00034 0.00000 0.00106 0.00106 2.82800 R2 2.82672 -0.00029 0.00000 0.00094 0.00094 2.82766 R3 2.09646 -0.00015 0.00000 -0.00586 -0.00586 2.09060 R4 2.09635 -0.00010 0.00000 -0.00581 -0.00581 2.09055 R5 2.06506 0.00009 0.00000 -0.00004 -0.00004 2.06502 R6 2.06446 0.00015 0.00000 0.00155 0.00155 2.06601 R7 2.06470 0.00018 0.00000 0.00001 0.00001 2.06471 R8 2.06442 0.00010 0.00000 0.00151 0.00151 2.06592 A1 1.93940 -0.00238 0.00000 -0.07594 -0.07616 1.86324 A2 1.91488 0.00092 0.00000 0.01925 0.01888 1.93377 A3 1.92757 0.00042 0.00000 0.01195 0.01172 1.93929 A4 1.92774 0.00040 0.00000 0.01182 0.01159 1.93933 A5 1.91516 0.00095 0.00000 0.01939 0.01903 1.93419 A6 1.83653 -0.00017 0.00000 0.01938 0.01882 1.85535 A7 2.08672 -0.00003 0.00000 -0.00841 -0.01001 2.07670 A8 2.12970 -0.00028 0.00000 0.00231 0.00071 2.13041 A9 2.06299 0.00026 0.00000 -0.00245 -0.00408 2.05891 A10 2.08488 0.00017 0.00000 -0.00774 -0.00941 2.07546 A11 2.12889 -0.00017 0.00000 0.00284 0.00117 2.13006 A12 2.06634 -0.00004 0.00000 -0.00299 -0.00469 2.06165 D1 0.85249 0.00040 0.00000 0.09922 0.09941 0.95190 D2 -2.19410 0.00098 0.00000 0.20651 0.20652 -1.98758 D3 2.98934 -0.00006 0.00000 0.07647 0.07644 3.06578 D4 -0.05724 0.00053 0.00000 0.18376 0.18355 0.12631 D5 -1.27714 0.00052 0.00000 0.11808 0.11819 -1.15895 D6 1.95946 0.00110 0.00000 0.22538 0.22530 2.18476 D7 0.86166 0.00032 0.00000 0.09688 0.09708 0.95874 D8 -2.19437 0.00097 0.00000 0.20647 0.20648 -1.98788 D9 -1.26773 0.00049 0.00000 0.11602 0.11613 -1.15160 D10 1.95942 0.00114 0.00000 0.22561 0.22553 2.18496 D11 2.99849 -0.00010 0.00000 0.07437 0.07435 3.07284 D12 -0.05754 0.00056 0.00000 0.18396 0.18375 0.12621 Item Value Threshold Converged? Maximum Force 0.002377 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.352224 0.001800 NO RMS Displacement 0.114906 0.001200 NO Predicted change in Energy=-2.201190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 16:38:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077129 -0.119689 0.000795 2 6 0 1.408228 0.014651 0.124164 3 6 0 -0.628847 1.267565 -0.099941 4 1 0 -0.344646 -0.720552 -0.888754 5 1 0 -0.503129 -0.649898 0.873281 6 1 0 1.818957 0.643705 0.917716 7 1 0 2.089591 -0.338763 -0.654368 8 1 0 -0.247633 1.932457 -0.878635 9 1 0 -1.263131 1.697568 0.679774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496513 0.000000 3 C 1.496334 2.402018 0.000000 4 H 1.106300 2.153856 2.157686 0.000000 5 H 1.106269 2.157797 2.153981 1.770559 0.000000 6 H 2.240236 1.092763 2.723339 3.131407 2.658470 7 H 2.274182 1.093283 3.205867 2.475118 3.025345 8 H 2.239145 2.724970 1.092597 2.654802 3.130982 9 H 2.273771 3.205787 1.093240 3.025095 2.475004 6 7 8 9 6 H 0.000000 7 H 1.873481 0.000000 8 H 3.026311 3.266703 0.000000 9 H 3.265963 4.143346 1.874846 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000190 0.606787 -0.000103 2 6 0 1.199680 -0.285533 -0.060347 3 6 0 -1.199327 -0.286233 0.059890 4 1 0 0.047486 1.269956 0.884111 5 1 0 -0.047995 1.270488 -0.883871 6 1 0 1.255049 -1.046374 -0.842770 7 1 0 1.930786 -0.330590 0.751270 8 1 0 -1.255977 -1.042518 0.846397 9 1 0 -1.930323 -0.331085 -0.751779 --------------------------------------------------------------------- Rotational constants (GHZ): 31.0611029 10.2171510 8.8207936 Leave Link 202 at Tue Mar 17 16:38:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5869718771 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 Tue Mar 17 16:38:22 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= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 16:38:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 16:38:24 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.8941 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= -117.848750041796 Leave Link 401 at Tue Mar 17 16:38:26 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. Integral symmetry usage will be decided dynamically. 74307 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950570. IEnd= 112016 IEndB= 112016 NGot= 157286400 MDV= 149071361 LenX= 149071361 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= -117.796422069164 DIIS: error= 5.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.796422069164 IErMin= 1 ErrMin= 5.81D-03 ErrMax= 5.81D-03 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 1.48D-02 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.298 Goal= None Shift= 0.000 Gap= 0.298 Goal= None Shift= 0.000 GapD= 0.298 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.91D-03 MaxDP=3.27D-02 OVMax= 5.83D-02 Cycle 2 Pass 0 IDiag 1: E= -117.806451779166 Delta-E= -0.010029710001 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.806451779166 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 5.37D-04 BMatP= 1.48D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: -0.119D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D+00 0.112D+01 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=5.06D-04 MaxDP=7.14D-03 DE=-1.00D-02 OVMax= 1.94D-02 Cycle 3 Pass 0 IDiag 1: E= -117.807068749879 Delta-E= -0.000616970713 Rises=F Damp=F DIIS: error= 4.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.807068749879 IErMin= 3 ErrMin= 4.53D-04 ErrMax= 4.53D-04 EMaxC= 1.00D-01 BMatC= 9.80D-05 BMatP= 5.37D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.53D-03 Coeff-Com: -0.413D-01 0.238D+00 0.804D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.411D-01 0.237D+00 0.805D+00 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=2.23D-03 DE=-6.17D-04 OVMax= 6.01D-03 Cycle 4 Pass 0 IDiag 1: E= -117.807121266417 Delta-E= -0.000052516538 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.807121266417 IErMin= 4 ErrMin= 2.94D-04 ErrMax= 2.94D-04 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 9.80D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: 0.113D-01-0.194D+00 0.342D+00 0.841D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.113D-01-0.193D+00 0.341D+00 0.841D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=8.79D-05 MaxDP=1.30D-03 DE=-5.25D-05 OVMax= 3.90D-03 Cycle 5 Pass 0 IDiag 1: E= -117.807139961959 Delta-E= -0.000018695542 Rises=F Damp=F DIIS: error= 4.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.807139961959 IErMin= 5 ErrMin= 4.95D-05 ErrMax= 4.95D-05 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 3.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-02-0.637D-01 0.522D-01 0.229D+00 0.778D+00 Coeff: 0.499D-02-0.637D-01 0.522D-01 0.229D+00 0.778D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=2.35D-04 DE=-1.87D-05 OVMax= 9.07D-04 Cycle 6 Pass 0 IDiag 1: E= -117.807140769641 Delta-E= -0.000000807683 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.807140769641 IErMin= 6 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-03 0.144D-01-0.327D-01-0.702D-01 0.187D+00 0.902D+00 Coeff: -0.536D-03 0.144D-01-0.327D-01-0.702D-01 0.187D+00 0.902D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=8.50D-06 MaxDP=1.12D-04 DE=-8.08D-07 OVMax= 5.03D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.807185549268 Delta-E= -0.000044779626 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.807185549268 IErMin= 1 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 8.58D-08 BMatP= 8.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=8.50D-06 MaxDP=1.12D-04 DE=-4.48D-05 OVMax= 1.84D-04 Cycle 8 Pass 1 IDiag 1: E= -117.807185575759 Delta-E= -0.000000026492 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.807185575759 IErMin= 2 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 6.00D-08 BMatP= 8.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D+00 0.555D+00 Coeff: 0.445D+00 0.555D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=3.34D-05 DE=-2.65D-08 OVMax= 6.35D-05 Cycle 9 Pass 1 IDiag 1: E= -117.807185592604 Delta-E= -0.000000016845 Rises=F Damp=F DIIS: error= 3.17D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.807185592604 IErMin= 3 ErrMin= 3.17D-06 ErrMax= 3.17D-06 EMaxC= 1.00D-01 BMatC= 4.19D-09 BMatP= 6.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.115D+00 0.990D+00 Coeff: -0.105D+00 0.115D+00 0.990D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.48D-05 DE=-1.68D-08 OVMax= 7.25D-05 Cycle 10 Pass 1 IDiag 1: E= -117.807185595809 Delta-E= -0.000000003205 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.807185595809 IErMin= 4 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 4.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-01-0.287D-01 0.164D+00 0.921D+00 Coeff: -0.558D-01-0.287D-01 0.164D+00 0.921D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=4.57D-07 MaxDP=6.97D-06 DE=-3.21D-09 OVMax= 3.19D-05 Cycle 11 Pass 1 IDiag 1: E= -117.807185596214 Delta-E= -0.000000000404 Rises=F Damp=F DIIS: error= 7.11D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.807185596214 IErMin= 5 ErrMin= 7.11D-07 ErrMax= 7.11D-07 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 4.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.470D-01-0.187D+00 0.493D+00 0.740D+00 Coeff: 0.104D-02-0.470D-01-0.187D+00 0.493D+00 0.740D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=4.99D-06 DE=-4.04D-10 OVMax= 1.80D-05 Cycle 12 Pass 1 IDiag 1: E= -117.807185596321 Delta-E= -0.000000000108 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.807185596321 IErMin= 6 ErrMin= 2.25D-07 ErrMax= 2.25D-07 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-02-0.216D-01-0.107D+00 0.165D+00 0.363D+00 0.594D+00 Coeff: 0.530D-02-0.216D-01-0.107D+00 0.165D+00 0.363D+00 0.594D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=4.82D-08 MaxDP=1.01D-06 DE=-1.08D-10 OVMax= 3.46D-06 Cycle 13 Pass 1 IDiag 1: E= -117.807185596328 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.33D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.807185596328 IErMin= 7 ErrMin= 5.33D-08 ErrMax= 5.33D-08 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 1.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-02-0.677D-02-0.360D-01 0.372D-01 0.110D+00 0.280D+00 Coeff-Com: 0.613D+00 Coeff: 0.242D-02-0.677D-02-0.360D-01 0.372D-01 0.110D+00 0.280D+00 Coeff: 0.613D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=2.01D-07 DE=-6.74D-12 OVMax= 6.51D-07 Cycle 14 Pass 1 IDiag 1: E= -117.807185596329 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.807185596329 IErMin= 8 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 5.74D-14 BMatP= 1.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-03 0.121D-02 0.572D-02-0.110D-01-0.205D-01-0.176D-01 Coeff-Com: 0.115D+00 0.927D+00 Coeff: -0.192D-03 0.121D-02 0.572D-02-0.110D-01-0.205D-01-0.176D-01 Coeff: 0.115D+00 0.927D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=3.94D-09 MaxDP=5.15D-08 DE=-7.11D-13 OVMax= 1.22D-07 SCF Done: E(UB+HF-LYP) = -117.807185596 A.U. after 14 cycles Convg = 0.3938D-08 -V/T = 2.0087 S**2 = 0.7990 KE= 1.167945182596D+02 PE=-4.112815443724D+02 EE= 1.070928686394D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7990, after 0.0286 Leave Link 502 at Tue Mar 17 16:38:45 2009, MaxMem= 157286400 cpu: 18.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Tue Mar 17 16:38:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 16:38:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 16:38:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 16:39:48 2009, MaxMem= 157286400 cpu: 58.2 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. 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. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 12 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.40D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 35.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 16:40:47 2009, MaxMem= 157286400 cpu: 56.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 16:40:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 16:40:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second 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 Tue Mar 17 16:41:44 2009, MaxMem= 157286400 cpu: 51.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-9.97004908D-04 4.74874202D-02 1.00765053D-03 Polarizability= 4.73049167D+01 3.88333579D-03 3.00435537D+01 1.77536633D+00 2.85355193D-03 2.93521426D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001571882 -0.002613729 0.000025072 2 6 -0.001731830 0.001174599 0.002550225 3 6 0.001825665 -0.001260213 -0.002639081 4 1 0.000964649 -0.000356459 0.000046377 5 1 -0.000761010 0.000683050 -0.000014130 6 1 0.000175424 -0.001066312 0.001012913 7 1 -0.000531628 0.002699016 -0.001806519 8 1 -0.001037865 -0.000098010 -0.000954560 9 1 0.002668476 0.000838058 0.001779703 ------------------------------------------------------------------- Cartesian Forces: Max 0.002699016 RMS 0.001493073 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.432303D+00 2 0.425541D-01 0.475538D+00 3 -0.204715D-01 0.117809D-01 0.546566D+00 4 -0.231705D+00 -0.365255D-01 -0.205979D-01 0.522633D+00 5 -0.243175D-01 -0.362867D-01 -0.197717D-01 0.445481D-01 0.215533D+00 6 0.188925D-02 -0.156681D-01 -0.725118D-01 -0.425917D-01 0.248137D+00 7 -0.520681D-01 0.670575D-01 0.989975D-02 -0.169869D-01 0.969644D-02 8 0.541980D-01 -0.217016D+00 0.249193D-01 0.138324D-01 -0.519894D-02 9 0.161148D-01 0.335101D-02 -0.716773D-01 -0.600985D-02 0.354833D-02 10 -0.526727D-01 -0.273275D-01 -0.448408D-01 -0.111733D-01 -0.186035D-01 11 -0.358524D-01 -0.114251D+00 -0.111402D+00 -0.203194D-02 0.323279D-03 12 -0.507352D-01 -0.104293D+00 -0.210069D+00 0.193965D-02 -0.170986D-02 13 -0.780429D-01 -0.507254D-01 0.796489D-01 -0.185339D-01 -0.833514D-02 14 -0.419479D-01 -0.949832D-01 0.924386D-01 -0.227067D-02 0.615119D-03 15 0.707901D-01 0.943511D-01 -0.204029D+00 0.264822D-02 -0.163086D-02 16 -0.695858D-02 -0.143318D-01 -0.211451D-01 -0.898885D-01 -0.615822D-01 17 0.343100D-02 -0.627852D-02 -0.368546D-02 -0.702149D-01 -0.119172D+00 18 0.823907D-03 0.331547D-02 0.312356D-02 -0.723910D-01 -0.140596D+00 19 -0.102531D-01 0.468139D-02 0.192964D-01 -0.160691D+00 0.574365D-01 20 0.295539D-02 0.815817D-02 0.498243D-02 0.537813D-01 -0.556189D-01 21 -0.117372D-01 -0.137946D-02 0.270200D-02 0.132642D+00 -0.874052D-01 22 -0.190978D-02 0.606984D-02 -0.625652D-02 0.240903D-02 0.373344D-02 23 -0.119557D-01 -0.116561D-01 0.201882D-01 -0.239520D-02 0.279647D-02 24 -0.283590D-02 -0.248106D-02 0.336091D-02 0.111922D-02 0.206498D-02 25 0.130682D-02 0.854740D-02 0.446672D-02 0.393657D-02 -0.257609D-02 26 0.109349D-01 -0.322498D-02 -0.194501D-01 0.127651D-02 -0.299089D-02 27 -0.383834D-02 0.110228D-01 0.253462D-02 0.324101D-02 -0.263678D-02 6 7 8 9 10 6 0.462249D+00 7 -0.584285D-02 0.248183D+00 8 0.385270D-02 -0.927446D-01 0.497825D+00 9 -0.519890D-03 -0.245042D+00 -0.754087D-01 0.455001D+00 10 -0.294322D-01 0.747194D-03 0.745428D-02 0.114814D-01 0.652571D-01 11 -0.791927D-03 0.176985D-02 -0.183649D-01 -0.213901D-01 0.321505D-01 12 -0.371169D-02 0.262800D-02 -0.200808D-02 0.417979D-02 0.534644D-01 13 0.237672D-01 0.642914D-02 0.712874D-02 -0.123736D-01 0.276180D-02 14 -0.654888D-03 -0.100923D-01 -0.176563D-01 0.261821D-01 0.594988D-02 15 0.451279D-02 0.230573D-02 -0.115503D-02 -0.330223D-02 0.888259D-02 16 -0.749244D-01 0.217985D-02 -0.249167D-02 0.225456D-03 -0.576197D-02 17 -0.146250D+00 0.362758D-02 0.300409D-02 0.260031D-02 -0.146145D-02 18 -0.197733D+00 -0.126769D-02 -0.190103D-02 -0.405371D-03 0.541327D-03 19 0.128996D+00 -0.108632D-02 -0.123952D-02 0.341661D-03 0.189838D-02 20 -0.869523D-01 -0.519820D-02 0.205455D-02 -0.102960D-03 0.107756D-03 21 -0.192891D+00 0.370955D-02 -0.171772D-02 0.101921D-02 0.706467D-03 22 -0.209715D-02 -0.615848D-01 -0.577608D-01 0.966181D-01 0.472058D-03 23 -0.134978D-02 -0.491804D-01 -0.153839D+00 0.133558D+00 -0.370635D-03 24 -0.395125D-03 0.930245D-01 0.128853D+00 -0.191660D+00 -0.329286D-03 25 0.236176D-03 -0.125813D+00 0.716231D-01 0.138645D+00 -0.152849D-02 26 -0.323068D-03 0.750642D-01 -0.908087D-01 -0.723378D-01 0.210065D-02 27 0.100179D-02 0.140586D+00 -0.754343D-01 -0.192636D+00 -0.473906D-03 11 12 13 14 15 11 0.126838D+00 12 0.120779D+00 0.226126D+00 13 0.414252D-02 -0.600588D-02 0.904366D-01 14 0.793549D-02 -0.125355D-01 0.470274D-01 0.108450D+00 15 0.117053D-01 -0.198143D-01 -0.842005D-01 -0.104393D+00 0.219369D+00 16 -0.264037D-03 -0.339505D-03 0.700004D-03 -0.259073D-03 0.398430D-03 17 0.492965D-03 0.270479D-03 0.202355D-03 0.387766D-03 -0.124446D-03 18 0.109690D-03 0.143245D-02 -0.902081D-03 -0.104515D-03 0.372843D-03 19 0.260692D-03 0.273532D-04 -0.417826D-02 0.752353D-03 -0.286073D-03 20 0.336983D-03 0.169733D-03 -0.161791D-02 -0.131685D-02 0.125863D-02 21 0.190449D-03 0.124289D-02 -0.248191D-03 0.430986D-03 0.240535D-03 22 0.792981D-04 0.302113D-03 -0.857649D-04 0.142280D-02 -0.373382D-03 23 0.622756D-03 -0.294568D-03 0.262485D-02 -0.517782D-02 0.858330D-04 24 0.859045D-03 0.402072D-03 0.181445D-03 -0.657210D-03 0.142925D-02 25 -0.254504D-03 -0.128092D-02 0.513386D-03 -0.582566D-03 -0.165100D-03 26 -0.393309D-02 -0.378082D-03 -0.447405D-03 0.174562D-02 -0.974901D-04 27 -0.589823D-04 0.211523D-03 0.132853D-03 -0.706505D-03 0.122193D-02 16 17 18 19 20 16 0.922522D-01 17 0.692015D-01 0.122638D+00 18 0.825212D-01 0.149753D+00 0.202538D+00 19 0.799701D-02 -0.484460D-02 -0.897252D-02 0.166146D+00 20 0.935263D-02 -0.133893D-02 -0.106794D-01 -0.581749D-01 0.481518D-01 21 0.134522D-01 -0.268738D-02 -0.886505D-02 -0.139335D+00 0.921209D-01 22 -0.104748D-03 -0.107526D-03 -0.146419D-04 0.404921D-04 0.390179D-03 23 0.210649D-03 -0.553415D-04 0.829597D-04 0.396872D-03 -0.133475D-03 24 -0.737682D-04 -0.233387D-04 -0.166575D-03 -0.156455D-03 0.295695D-03 25 -0.415245D-03 0.166049D-03 -0.338485D-03 0.127358D-03 -0.159618D-02 26 0.164025D-03 0.322888D-03 0.196158D-04 0.731276D-03 -0.293359D-03 27 -0.114525D-03 0.146346D-03 -0.296714D-03 0.884891D-04 -0.109274D-02 21 22 23 24 25 21 0.196131D+00 22 -0.166123D-03 0.621585D-01 23 0.425605D-04 0.560340D-01 0.159608D+00 24 -0.289133D-03 -0.963960D-01 -0.141912D+00 0.195930D+00 25 0.975488D-03 -0.139495D-02 0.463566D-02 0.546624D-02 0.123267D+00 26 0.404828D-03 -0.986126D-02 0.783444D-02 0.130006D-01 -0.799629D-01 27 0.710082D-03 0.838357D-02 -0.104014D-01 -0.861232D-02 -0.148005D+00 26 27 26 0.913481D-01 27 0.791615D-01 0.195865D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.302607D+00 2 0.130979D-01 0.302835D+00 3 0.452776D-02 0.113154D-01 0.322165D+00 4 0.113639D-01 0.454164D-02 0.303897D-02 0.322200D+00 5 0.237967D-02 -0.838055D-03 -0.374806D-03 0.358286D-03 0.360665D+00 6 0.124798D-02 0.957617D-03 0.631442D-03 -0.142095D-03 -0.217634D-03 7 -0.848405D-03 0.239702D-02 0.360343D-03 -0.375248D-03 0.146125D-03 8 0.940933D-03 0.125614D-02 -0.145999D-03 0.629792D-03 0.156131D-03 9 -0.116003D-01 -0.116995D-01 -0.617699D-02 -0.616537D-02 -0.395785D-02 10 0.169173D-01 -0.600313D-02 0.347363D-02 -0.126020D-02 0.367036D-02 11 0.141288D-01 -0.512256D-02 -0.200064D-02 0.307547D-02 0.556130D-03 12 -0.516799D-02 0.141226D-01 0.307787D-02 -0.200991D-02 0.146549D-03 13 -0.600223D-02 0.169654D-01 -0.125558D-02 0.347105D-02 0.726055D-03 14 -0.774097D-02 -0.773632D-02 0.300475D-02 0.300953D-02 -0.999885D-03 15 0.990304D-02 -0.339695D-02 0.377255D-02 -0.102938D-02 0.377737D-02 16 0.972000D-02 0.109431D-02 -0.324843D-02 0.206861D-02 -0.101454D-01 17 -0.183741D-01 0.156966D-02 -0.603509D-03 -0.111490D-02 0.665234D-02 18 -0.339545D-02 0.989197D-02 -0.104561D-02 0.378190D-02 -0.881496D-04 19 0.112478D-02 0.969362D-02 0.208275D-02 -0.325013D-02 0.422166D-03 20 0.156689D-02 -0.184124D-01 -0.110960D-02 -0.609181D-03 -0.287252D-03 21 0.319363D-02 0.110416D-03 -0.320463D-02 0.354385D-02 0.770709D-03 22 -0.196697D-02 0.421286D-02 -0.269905D-02 0.412364D-02 -0.169875D-02 23 -0.523816D-03 0.649749D-02 -0.130299D-02 -0.349045D-02 0.606218D-03 24 -0.568441D-02 0.105999D-01 -0.797408D-03 -0.291066D-02 -0.186324D-02 25 0.960245D-02 -0.102247D-01 0.338843D-02 0.140612D-02 0.205718D-02 26 0.444185D-02 -0.612226D-02 0.389401D-02 0.198591D-02 -0.412279D-03 27 0.706035D-04 0.308201D-02 0.355137D-02 -0.321240D-02 0.125062D-02 28 0.415300D-02 -0.194458D-02 0.412222D-02 -0.270382D-02 0.100258D-02 29 -0.102446D-01 0.955858D-02 0.141618D-02 0.338165D-02 -0.816971D-03 30 -0.616216D-02 0.453198D-02 0.198703D-02 0.389023D-02 -0.106501D-02 31 0.652199D-02 -0.616822D-03 -0.348190D-02 -0.130962D-02 -0.128032D-03 32 0.106044D-01 -0.564342D-02 -0.291106D-02 -0.801040D-03 -0.376072D-03 6 7 8 9 10 6 0.358549D+00 7 0.154843D-03 0.361015D+00 8 0.936370D-04 -0.264561D-03 0.358658D+00 9 0.229338D-02 -0.395870D-02 0.227365D-02 0.480115D-01 10 -0.191515D-02 0.730159D-03 -0.166350D-02 -0.133745D-01 0.445894D-01 11 0.159278D-02 0.143650D-03 -0.647147D-03 -0.200821D-01 -0.899497D-02 12 -0.655356D-03 0.543990D-03 0.159451D-02 -0.201055D-01 -0.241548D-01 13 -0.167046D-02 0.367632D-02 -0.191013D-02 -0.133109D-01 0.119587D-01 14 0.282350D-03 -0.995511D-03 0.280837D-03 0.169866D-01 -0.948295D-02 15 -0.972017D-02 -0.865411D-04 0.673690D-04 -0.237944D-02 0.836085D-02 16 0.266073D-02 0.420119D-03 0.258429D-03 0.104237D-03 -0.601236D-02 17 0.732762D-02 -0.284967D-03 -0.321427D-03 0.199380D-02 -0.228303D-02 18 0.682865D-04 0.378799D-02 -0.972348D-02 -0.245985D-02 0.335756D-02 19 0.258312D-03 -0.101510D-01 0.266797D-02 0.190546D-03 -0.378181D-02 20 -0.322265D-03 0.663337D-02 0.731021D-02 0.199594D-02 0.522095D-03 21 0.162993D-02 0.125702D-02 -0.126982D-02 0.796041D-02 0.158012D-02 22 -0.726823D-03 0.100866D-02 -0.125765D-02 0.937844D-02 0.140851D-02 23 0.115382D-02 -0.132274D-03 0.112661D-02 0.574183D-02 -0.102832D-01 24 -0.120293D-02 -0.380634D-03 0.113878D-02 0.715987D-02 -0.104548D-01 25 0.129365D-02 -0.815058D-03 0.354053D-05 0.561712D-02 0.665337D-03 26 -0.106310D-02 -0.106342D-02 0.157047D-04 0.703516D-02 0.493733D-03 27 -0.127177D-02 0.745767D-03 0.159884D-02 0.786002D-02 0.134867D-01 28 -0.126146D-02 -0.166846D-02 -0.701641D-03 0.929512D-02 0.128137D-01 29 0.000000D+00 0.203396D-02 0.126647D-02 0.561324D-02 -0.184125D-01 30 0.105272D-04 -0.380264D-03 -0.103401D-02 0.704834D-02 -0.190855D-01 31 0.113231D-02 0.579558D-03 0.112383D-02 0.572778D-02 0.111325D-02 32 0.114262D-02 -0.183467D-02 -0.117665D-02 0.716288D-02 0.440229D-03 11 12 13 14 15 11 0.473551D-01 12 0.169977D-01 0.473460D-01 13 -0.242079D-01 -0.900905D-02 0.445741D-01 14 -0.101184D-01 -0.101317D-01 -0.948152D-02 0.212274D-01 15 -0.437261D-02 -0.368783D-02 0.333531D-02 -0.117562D-02 0.776640D-01 16 0.612475D-02 0.317758D-02 -0.376111D-02 0.374319D-03 -0.418174D-01 17 -0.166421D-02 0.590526D-03 0.525749D-03 0.758708D-03 -0.347844D-01 18 -0.366559D-02 -0.437214D-02 0.840133D-02 -0.118036D-02 0.389334D-03 19 0.315253D-02 0.611246D-02 -0.604826D-02 0.380127D-03 -0.387550D-03 20 0.593485D-03 -0.165644D-02 -0.229171D-02 0.759471D-03 0.513515D-04 21 -0.709631D-02 -0.170221D-01 0.134604D-01 0.811197D-03 0.167829D-02 22 -0.737854D-02 -0.175319D-01 0.127923D-01 0.977690D-03 -0.949211D-03 23 -0.418983D-02 0.140048D-01 0.111708D-02 -0.640780D-02 0.558309D-03 24 -0.447206D-02 0.134950D-01 0.448919D-03 -0.624131D-02 -0.206920D-02 25 0.751820D-02 -0.325178D-02 -0.184238D-01 0.755944D-02 0.165701D-02 26 0.723597D-02 -0.376161D-02 -0.190920D-01 0.772594D-02 -0.970496D-03 27 -0.169907D-01 -0.705827D-02 0.160629D-02 0.798236D-03 0.381981D-02 28 -0.175165D-01 -0.734216D-02 0.143885D-02 0.965217D-03 0.349121D-02 29 -0.325381D-02 0.751829D-02 0.654365D-03 0.755604D-02 -0.273228D-02 30 -0.377962D-02 0.723440D-02 0.486921D-03 0.772302D-02 -0.306088D-02 31 0.140234D-01 -0.418673D-02 -0.102891D-01 -0.639962D-02 -0.105503D-02 32 0.134976D-01 -0.447062D-02 -0.104565D-01 -0.623264D-02 -0.138363D-02 16 17 18 19 20 16 0.761140D-01 17 -0.337588D-01 0.671343D-01 18 -0.384851D-03 0.498187D-04 0.776743D-01 19 0.830070D-03 -0.502334D-03 -0.419371D-01 0.760717D-01 20 -0.504442D-03 0.445938D-03 -0.347431D-01 -0.336420D-01 0.670739D-01 21 -0.818439D-03 -0.240458D-03 0.383570D-02 -0.357188D-02 -0.248973D-03 22 0.359740D-03 0.256272D-03 0.351108D-02 -0.316159D-02 -0.260583D-03 23 -0.378086D-03 0.398938D-03 -0.107415D-02 0.179077D-02 -0.713800D-03 24 0.800093D-03 0.895668D-03 -0.139877D-02 0.220106D-02 -0.725410D-03 25 0.136641D-03 -0.116994D-02 -0.272732D-02 0.185049D-02 0.942391D-03 26 0.131482D-02 -0.673211D-03 -0.305194D-02 0.226078D-02 0.930781D-03 27 -0.356298D-02 -0.241984D-03 0.162397D-02 -0.808239D-03 -0.220845D-03 28 -0.314588D-02 -0.253797D-03 -0.942253D-03 0.379355D-03 0.244099D-03 29 0.185565D-02 0.942305D-03 0.162426D-02 0.126413D-03 -0.115164D-02 30 0.227274D-02 0.930492D-03 -0.941958D-03 0.131401D-02 -0.686697D-03 31 0.177333D-02 -0.714433D-03 0.504942D-03 -0.366672D-03 0.419057D-03 32 0.219042D-02 -0.726246D-03 -0.206128D-02 0.820922D-03 0.884001D-03 21 22 23 24 25 21 0.138635D-01 22 0.102768D-01 0.121916D-01 23 -0.960666D-03 -0.438086D-02 0.137038D-01 24 -0.454736D-02 -0.246612D-02 0.102836D-01 0.123649D-01 25 -0.344525D-02 -0.694673D-02 -0.350424D-02 -0.700572D-02 0.111098D-01 26 -0.703194D-02 -0.503200D-02 -0.692443D-02 -0.492449D-02 0.760836D-02 27 -0.311574D-02 -0.320151D-02 0.104275D-02 0.956986D-03 -0.135404D-03 28 -0.320422D-02 -0.373221D-02 0.111519D-02 0.587198D-03 -0.618421D-03 29 -0.151780D-03 -0.625341D-03 0.181390D-02 0.134034D-02 -0.259498D-02 30 -0.240255D-03 -0.115604D-02 0.188634D-02 0.970548D-03 -0.307800D-02 31 0.105304D-02 0.112297D-02 0.185378D-03 0.255310D-03 0.182448D-02 32 0.964564D-03 0.592269D-03 0.257817D-03 -0.114478D-03 0.134147D-02 26 27 28 29 30 26 0.960830D-02 27 -0.221171D-03 0.138581D-01 28 -0.114642D-02 0.102900D-01 0.121882D-01 29 -0.306854D-02 -0.343964D-02 -0.692616D-02 0.111054D-01 30 -0.399379D-02 -0.700773D-02 -0.502789D-02 0.761889D-02 0.959873D-02 31 0.189442D-02 -0.975388D-03 -0.438258D-02 -0.350682D-02 -0.691401D-02 32 0.969172D-03 -0.454348D-02 -0.248431D-02 -0.699333D-02 -0.493417D-02 31 32 31 0.137040D-01 32 0.102968D-01 0.123560D-01 Leave Link 716 at Tue Mar 17 16:41:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006666646 RMS 0.001758463 Search for a local minimum. Step number 22 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.11D+00 RLast= 5.66D-01 DXMaxT set to 8.00D-01 Maximum step size ( 0.800) exceeded in linear search. -- Step size scaled by 0.707 Quintic linear search produced a step of 1.41433. Iteration 1 RMS(Cart)= 0.13018484 RMS(Int)= 0.04180925 Iteration 2 RMS(Cart)= 0.04251619 RMS(Int)= 0.00301131 Iteration 3 RMS(Cart)= 0.00136606 RMS(Int)= 0.00253454 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00253454 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00253454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82800 -0.00168 0.00149 0.00000 0.00149 2.82949 R2 2.82766 -0.00163 0.00133 0.00000 0.00133 2.82899 R3 2.09060 -0.00008 -0.00828 0.00000 -0.00828 2.08232 R4 2.09055 -0.00005 -0.00821 0.00000 -0.00821 2.08233 R5 2.06502 0.00019 -0.00005 0.00000 -0.00005 2.06497 R6 2.06601 0.00008 0.00219 0.00000 0.00219 2.06819 R7 2.06471 0.00026 0.00002 0.00000 0.00002 2.06473 R8 2.06592 0.00005 0.00213 0.00000 0.00213 2.06806 A1 1.86324 -0.00667 -0.10772 0.00000 -0.10840 1.75484 A2 1.93377 0.00229 0.02671 0.00000 0.02543 1.95919 A3 1.93929 0.00146 0.01658 0.00000 0.01584 1.95514 A4 1.93933 0.00145 0.01639 0.00000 0.01562 1.95495 A5 1.93419 0.00231 0.02692 0.00000 0.02566 1.95985 A6 1.85535 -0.00063 0.02662 0.00000 0.02473 1.88007 A7 2.07670 0.00043 -0.01416 0.00000 -0.01961 2.05710 A8 2.13041 -0.00089 0.00100 0.00000 -0.00441 2.12600 A9 2.05891 0.00027 -0.00577 0.00000 -0.01154 2.04737 A10 2.07546 0.00059 -0.01331 0.00000 -0.01898 2.05648 A11 2.13006 -0.00081 0.00165 0.00000 -0.00399 2.12608 A12 2.06165 0.00004 -0.00663 0.00000 -0.01263 2.04902 D1 0.95190 0.00105 0.14060 0.00000 0.14151 1.09341 D2 -1.98758 0.00209 0.29208 0.00000 0.29187 -1.69571 D3 3.06578 -0.00002 0.10812 0.00000 0.10829 -3.10911 D4 0.12631 0.00101 0.25960 0.00000 0.25865 0.38496 D5 -1.15895 0.00158 0.16716 0.00000 0.16776 -0.99118 D6 2.18476 0.00262 0.31865 0.00000 0.31813 2.50289 D7 0.95874 0.00098 0.13730 0.00000 0.13825 1.09699 D8 -1.98788 0.00208 0.29204 0.00000 0.29182 -1.69606 D9 -1.15160 0.00154 0.16425 0.00000 0.16486 -0.98675 D10 2.18496 0.00264 0.31898 0.00000 0.31843 2.50339 D11 3.07284 -0.00006 0.10515 0.00000 0.10533 -3.10502 D12 0.12621 0.00104 0.25988 0.00000 0.25890 0.38512 Item Value Threshold Converged? Maximum Force 0.006667 0.000450 NO RMS Force 0.001758 0.000300 NO Maximum Displacement 0.549777 0.001800 NO RMS Displacement 0.168184 0.001200 NO Predicted change in Energy=-7.728335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 16:41:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117592 -0.185754 -0.000098 2 6 0 1.356593 0.030726 0.147667 3 6 0 -0.591138 1.228958 -0.124456 4 1 0 -0.364209 -0.783724 -0.892193 5 1 0 -0.550111 -0.695850 0.875667 6 1 0 1.706064 0.587305 1.020685 7 1 0 2.039437 -0.047833 -0.704009 8 1 0 -0.244841 1.809119 -0.983106 9 1 0 -0.981942 1.784097 0.733876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497304 0.000000 3 C 1.497037 2.302925 0.000000 4 H 1.101917 2.169284 2.166058 0.000000 5 H 1.101923 2.166430 2.169519 1.779778 0.000000 6 H 2.228304 1.092735 2.645789 3.134461 2.599585 7 H 2.273167 1.094441 2.980940 2.520806 3.101784 8 H 2.227558 2.646870 1.092606 2.597181 3.134182 9 H 2.272913 2.981057 1.094368 3.101516 2.521254 6 7 8 9 6 H 0.000000 7 H 1.867915 0.000000 8 H 3.051891 2.957042 0.000000 9 H 2.956340 3.814737 1.868682 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000204 0.662602 -0.000177 2 6 0 1.150436 -0.294064 -0.052479 3 6 0 -1.150103 -0.294526 0.052340 4 1 0 0.037317 1.312242 0.889082 5 1 0 -0.037752 1.312694 -0.889112 6 1 0 1.220542 -0.961925 -0.914522 7 1 0 1.709722 -0.573401 0.845836 8 1 0 -1.221155 -0.959509 0.916365 9 1 0 -1.709452 -0.574170 -0.845752 --------------------------------------------------------------------- Rotational constants (GHZ): 27.8988624 11.1210424 9.3578147 Leave Link 202 at Tue Mar 17 16:41:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.1695917169 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 Tue Mar 17 16:41:54 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= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 16:41:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 16:41:57 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.7744 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= -117.863974508513 Leave Link 401 at Tue Mar 17 16:41:59 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. Integral symmetry usage will be decided dynamically. 74307 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950570. IEnd= 112016 IEndB= 112016 NGot= 157286400 MDV= 149071361 LenX= 149071361 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= -117.791321854218 DIIS: error= 8.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.791321854218 IErMin= 1 ErrMin= 8.92D-03 ErrMax= 8.92D-03 EMaxC= 1.00D-01 BMatC= 3.15D-02 BMatP= 3.15D-02 IDIUse=3 WtCom= 9.11D-01 WtEn= 8.92D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.423 Goal= None Shift= 0.000 Gap= 0.424 Goal= None Shift= 0.000 GapD= 0.423 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.79D-03 MaxDP=4.66D-02 OVMax= 9.03D-02 Cycle 2 Pass 0 IDiag 1: E= -117.813248515624 Delta-E= -0.021926661406 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.813248515624 IErMin= 2 ErrMin= 1.39D-03 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 3.15D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: -0.115D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.114D+00 0.111D+01 Gap= 0.168 Goal= None Shift= 0.000 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=7.88D-04 MaxDP=8.71D-03 DE=-2.19D-02 OVMax= 3.54D-02 Cycle 3 Pass 0 IDiag 1: E= -117.814703417377 Delta-E= -0.001454901753 Rises=F Damp=F DIIS: error= 8.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.814703417377 IErMin= 3 ErrMin= 8.05D-04 ErrMax= 8.05D-04 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.05D-03 Coeff-Com: -0.435D-01 0.273D+00 0.771D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.432D-01 0.270D+00 0.773D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=3.62D-03 DE=-1.45D-03 OVMax= 1.33D-02 Cycle 4 Pass 0 IDiag 1: E= -117.814891372112 Delta-E= -0.000187954735 Rises=F Damp=F DIIS: error= 6.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.814891372112 IErMin= 4 ErrMin= 6.00D-04 ErrMax= 6.00D-04 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 2.61D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.00D-03 Coeff-Com: 0.128D-01-0.214D+00 0.336D+00 0.865D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.128D-01-0.213D+00 0.334D+00 0.866D+00 Gap= 0.164 Goal= None Shift= 0.000 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=2.44D-03 DE=-1.88D-04 OVMax= 1.24D-02 Cycle 5 Pass 0 IDiag 1: E= -117.814992733132 Delta-E= -0.000101361020 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.814992733132 IErMin= 5 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 9.62D-06 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: 0.545D-02-0.549D-01-0.293D-01 0.104D+00 0.974D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.544D-02-0.548D-01-0.293D-01 0.104D+00 0.974D+00 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=9.93D-05 MaxDP=1.51D-03 DE=-1.01D-04 OVMax= 6.50D-03 Cycle 6 Pass 0 IDiag 1: E= -117.815013571361 Delta-E= -0.000020838229 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.815013571361 IErMin= 6 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 3.52D-06 BMatP= 9.62D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.264D-02 0.527D-01-0.983D-01-0.249D+00 0.255D+00 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.264D-02 0.526D-01-0.982D-01-0.249D+00 0.255D+00 0.104D+01 Gap= 0.162 Goal= None Shift= 0.000 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=7.53D-05 MaxDP=1.41D-03 DE=-2.08D-05 OVMax= 5.13D-03 Cycle 7 Pass 0 IDiag 1: E= -117.815021661026 Delta-E= -0.000008089665 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.815021661026 IErMin= 7 ErrMin= 4.75D-05 ErrMax= 4.75D-05 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 3.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-02 0.377D-01-0.351D-01-0.149D+00-0.141D+00 0.470D+00 Coeff-Com: 0.820D+00 Coeff: -0.280D-02 0.377D-01-0.351D-01-0.149D+00-0.141D+00 0.470D+00 Coeff: 0.820D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=6.44D-04 DE=-8.09D-06 OVMax= 2.63D-03 Cycle 8 Pass 0 IDiag 1: E= -117.815023212301 Delta-E= -0.000001551275 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.815023212301 IErMin= 8 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.111D-01-0.315D-02-0.410D-01-0.110D+00 0.830D-01 Coeff-Com: 0.395D+00 0.666D+00 Coeff: -0.104D-02 0.111D-01-0.315D-02-0.410D-01-0.110D+00 0.830D-01 Coeff: 0.395D+00 0.666D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=2.63D-04 DE=-1.55D-06 OVMax= 9.07D-04 Cycle 9 Pass 0 IDiag 1: E= -117.815023347122 Delta-E= -0.000000134821 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.815023347122 IErMin= 9 ErrMin= 1.91D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-04-0.192D-02 0.700D-02 0.900D-02-0.425D-01-0.638D-01 Coeff-Com: 0.680D-01 0.487D+00 0.538D+00 Coeff: -0.187D-04-0.192D-02 0.700D-02 0.900D-02-0.425D-01-0.638D-01 Coeff: 0.680D-01 0.487D+00 0.538D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=1.15D-04 DE=-1.35D-07 OVMax= 3.70D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -117.815064355306 Delta-E= -0.000041008184 Rises=F Damp=F DIIS: error= 7.90D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.815064355306 IErMin= 1 ErrMin= 7.90D-06 ErrMax= 7.90D-06 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=1.15D-04 DE=-4.10D-05 OVMax= 6.68D-05 Cycle 11 Pass 1 IDiag 1: E= -117.815064365748 Delta-E= -0.000000010442 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.815064365748 IErMin= 2 ErrMin= 2.67D-06 ErrMax= 2.67D-06 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D+00 0.878D+00 Coeff: 0.122D+00 0.878D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=9.32D-07 MaxDP=1.79D-05 DE=-1.04D-08 OVMax= 5.23D-05 Cycle 12 Pass 1 IDiag 1: E= -117.815064364876 Delta-E= 0.000000000872 Rises=F Damp=F DIIS: error= 4.12D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.815064365748 IErMin= 2 ErrMin= 2.67D-06 ErrMax= 4.12D-06 EMaxC= 1.00D-01 BMatC= 6.25D-09 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.589D+00 0.414D+00 Coeff: -0.288D-02 0.589D+00 0.414D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=6.16D-07 MaxDP=1.23D-05 DE= 8.72D-10 OVMax= 3.65D-05 Cycle 13 Pass 1 IDiag 1: E= -117.815064366760 Delta-E= -0.000000001883 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.815064366760 IErMin= 4 ErrMin= 7.09D-07 ErrMax= 7.09D-07 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-01 0.178D+00 0.204D+00 0.632D+00 Coeff: -0.143D-01 0.178D+00 0.204D+00 0.632D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=2.24D-06 DE=-1.88D-09 OVMax= 8.13D-06 Cycle 14 Pass 1 IDiag 1: E= -117.815064366834 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.815064366834 IErMin= 5 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-03-0.169D-01-0.642D-02 0.412D-01 0.983D+00 Coeff: -0.697D-03-0.169D-01-0.642D-02 0.412D-01 0.983D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=8.72D-07 DE=-7.41D-11 OVMax= 3.41D-06 Cycle 15 Pass 1 IDiag 1: E= -117.815064366841 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 7.13D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.815064366841 IErMin= 6 ErrMin= 7.13D-08 ErrMax= 7.13D-08 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 3.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-02-0.310D-01-0.335D-01-0.982D-01-0.744D-01 0.123D+01 Coeff: 0.278D-02-0.310D-01-0.335D-01-0.982D-01-0.744D-01 0.123D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=7.42D-07 DE=-6.99D-12 OVMax= 3.07D-06 Cycle 16 Pass 1 IDiag 1: E= -117.815064366844 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.75D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.815064366844 IErMin= 7 ErrMin= 2.75D-08 ErrMax= 2.75D-08 EMaxC= 1.00D-01 BMatC= 3.49D-13 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.796D-03-0.531D-02-0.683D-02-0.279D-01-0.225D+00 0.327D+00 Coeff-Com: 0.938D+00 Coeff: 0.796D-03-0.531D-02-0.683D-02-0.279D-01-0.225D+00 0.327D+00 Coeff: 0.938D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=3.70D-07 DE=-3.69D-12 OVMax= 1.51D-06 Cycle 17 Pass 1 IDiag 1: E= -117.815064366845 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.815064366845 IErMin= 8 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 1.37D-13 BMatP= 3.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-03 0.908D-02 0.967D-02 0.259D-01-0.891D-01-0.329D+00 Coeff-Com: 0.475D+00 0.900D+00 Coeff: -0.549D-03 0.908D-02 0.967D-02 0.259D-01-0.891D-01-0.329D+00 Coeff: 0.475D+00 0.900D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=2.54D-07 DE=-7.96D-13 OVMax= 1.02D-06 Cycle 18 Pass 1 IDiag 1: E= -117.815064366845 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.75D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.815064366845 IErMin= 9 ErrMin= 2.75D-09 ErrMax= 2.75D-09 EMaxC= 1.00D-01 BMatC= 4.48D-15 BMatP= 1.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-04-0.255D-03-0.663D-05 0.173D-02 0.428D-01-0.205D-01 Coeff-Com: -0.162D+00-0.830D-01 0.122D+01 Coeff: -0.567D-04-0.255D-03-0.663D-05 0.173D-02 0.428D-01-0.205D-01 Coeff: -0.162D+00-0.830D-01 0.122D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=5.52D-08 DE=-1.14D-13 OVMax= 2.17D-07 SCF Done: E(UB+HF-LYP) = -117.815064367 A.U. after 18 cycles Convg = 0.3445D-08 -V/T = 2.0091 S**2 = 0.5195 KE= 1.167535281853D+02 PE=-4.123740185105D+02 EE= 1.076358342415D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.5195, after 0.0096 Leave Link 502 at Tue Mar 17 16:42:25 2009, MaxMem= 157286400 cpu: 24.3 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Tue Mar 17 16:42:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 16:42:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 16:42:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 16:43:34 2009, MaxMem= 157286400 cpu: 58.8 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. 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. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 8 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.96D-15 Conv= 1.00D-12. Inverted reduced A of dimension 173 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 37.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 16:44:34 2009, MaxMem= 157286400 cpu: 57.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 16:44:36 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 Tue Mar 17 16:44:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second 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 Tue Mar 17 16:45:33 2009, MaxMem= 157286400 cpu: 53.6 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-9.26872544D-04-2.35449792D-02 5.31665827D-04 Polarizability= 5.27405104D+01 4.14914648D-03 3.01762954D+01 7.00487744D-01 2.79874696D-03 3.09718980D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005124619 -0.008456803 -0.000088947 2 6 -0.011368538 0.012133884 0.002608975 3 6 0.015941645 -0.004728012 -0.002552396 4 1 0.001205687 -0.001098800 -0.000094614 5 1 -0.001521502 0.000589106 0.000099595 6 1 0.001639998 -0.002592237 0.001858133 7 1 -0.002148888 0.003837429 -0.001763356 8 1 -0.003011694 0.000453672 -0.001854736 9 1 0.004387911 -0.000138238 0.001787346 ------------------------------------------------------------------- Cartesian Forces: Max 0.015941645 RMS 0.005234905 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.410137D+00 2 0.786314D-01 0.489924D+00 3 -0.289178D-01 0.169072D-01 0.587452D+00 4 -0.229002D+00 -0.703569D-01 -0.170495D-01 0.480012D+00 5 -0.393990D-01 -0.208367D-01 -0.184706D-01 0.124567D+00 0.137985D+00 6 -0.104835D-03 -0.154561D-01 -0.807887D-01 -0.613650D-01 0.176522D+00 7 -0.195192D-01 0.671461D-01 0.108027D-01 0.295965D-02 -0.261719D-01 8 0.357656D-01 -0.231493D+00 0.209244D-01 0.147769D-01 -0.301932D-02 9 0.151732D-01 0.493850D-02 -0.799817D-01 -0.694786D-02 0.284973D-02 10 -0.530544D-01 -0.278173D-01 -0.429402D-01 -0.966462D-02 -0.171058D-01 11 -0.327920D-01 -0.118853D+00 -0.113441D+00 -0.302521D-02 0.140538D-02 12 -0.466830D-01 -0.110902D+00 -0.222298D+00 0.192235D-02 -0.192104D-02 13 -0.828785D-01 -0.498699D-01 0.823688D-01 -0.183523D-01 -0.825603D-02 14 -0.447701D-01 -0.950950D-01 0.918764D-01 -0.187188D-02 0.702755D-03 15 0.784887D-01 0.939765D-01 -0.216245D+00 -0.167149D-03 -0.110366D-02 16 -0.736655D-02 -0.118749D-01 -0.225437D-01 -0.760883D-01 -0.492117D-01 17 0.459250D-02 -0.959142D-02 -0.723287D-02 -0.640245D-01 -0.920218D-01 18 -0.241202D-03 0.219858D-02 0.289736D-02 -0.658021D-01 -0.129525D+00 19 -0.122628D-01 -0.331830D-02 0.208665D-01 -0.158711D+00 0.117968D-01 20 0.612834D-02 0.459665D-02 0.952939D-02 0.228214D-02 -0.256428D-01 21 -0.108086D-01 -0.366990D-03 0.300356D-02 0.145221D+00 -0.295642D-01 22 -0.610967D-02 0.526976D-02 -0.378270D-02 0.137652D-02 0.772799D-02 23 -0.114838D-01 -0.112621D-01 0.230074D-01 -0.246688D-02 0.255140D-02 24 -0.237840D-02 -0.101212D-02 0.326381D-02 0.999259D-03 0.266806D-02 25 0.563659D-04 0.121900D-01 0.119579D-02 0.747032D-02 -0.394736D-02 26 0.332702D-02 -0.738886D-02 -0.231003D-01 0.119420D-03 -0.112402D-02 27 -0.452806D-02 0.971654D-02 0.269660D-02 0.318861D-02 -0.145502D-02 6 7 8 9 10 6 0.552743D+00 7 -0.604568D-02 0.111995D+00 8 0.517557D-02 -0.613021D-01 0.511361D+00 9 -0.704697D-02 -0.191756D+00 -0.270668D-01 0.548111D+00 10 -0.301370D-01 0.679071D-03 0.766869D-02 0.125144D-01 0.637307D-01 11 -0.370558D-03 0.178655D-02 -0.180325D-01 -0.238057D-01 0.305560D-01 12 -0.329849D-02 0.890987D-03 0.277256D-03 0.425379D-02 0.508778D-01 13 0.264106D-01 0.740597D-02 0.586884D-02 -0.130903D-01 0.257117D-02 14 -0.472000D-03 -0.886737D-02 -0.160412D-01 0.266508D-01 0.673027D-02 15 0.457842D-02 0.252800D-02 -0.103368D-02 -0.288413D-02 0.920577D-02 16 -0.682298D-01 0.201177D-03 -0.303151D-02 -0.741058D-03 -0.548164D-02 17 -0.140054D+00 0.711056D-02 0.368270D-02 0.488462D-02 -0.268853D-02 18 -0.237294D+00 -0.179440D-02 -0.204275D-02 -0.132287D-02 0.643807D-03 19 0.139946D+00 0.215299D-02 -0.256083D-02 0.827285D-03 0.171073D-02 20 -0.248964D-01 -0.664983D-02 0.430538D-02 -0.410899D-02 0.293149D-03 21 -0.229751D+00 0.261762D-02 -0.218559D-02 0.211331D-02 0.725124D-03 22 -0.449514D-02 -0.448446D-01 -0.501541D-01 0.949482D-01 0.307137D-03 23 -0.151206D-02 -0.353020D-01 -0.129786D+00 0.126108D+00 -0.587787D-03 24 -0.133248D-02 0.870302D-01 0.119103D+00 -0.231014D+00 -0.625898D-03 25 0.402083D-02 -0.610297D-01 0.529685D-01 0.890723D-01 -0.798136D-03 26 0.106307D-02 0.622500D-01 -0.120976D+00 -0.110450D+00 0.295127D-02 27 0.219034D-02 0.957266D-01 -0.113151D+00 -0.232228D+00 -0.263775D-03 11 12 13 14 15 11 0.130872D+00 12 0.124982D+00 0.235612D+00 13 0.394322D-02 -0.561862D-02 0.946426D-01 14 0.805782D-02 -0.127192D-01 0.483520D-01 0.106682D+00 15 0.114000D-01 -0.184802D-01 -0.890902D-01 -0.104180D+00 0.228855D+00 16 0.134013D-04 -0.440961D-03 0.109272D-02 -0.199790D-03 0.397064D-03 17 -0.845474D-05 0.113660D-03 0.458500D-03 0.234445D-03 -0.178425D-03 18 0.337250D-03 0.157704D-02 -0.925317D-03 0.210573D-03 0.652785D-03 19 0.132880D-03 -0.272001D-04 -0.490070D-02 0.875642D-03 -0.908746D-03 20 0.362394D-03 0.122926D-03 -0.276413D-02 -0.728453D-03 0.910281D-03 21 -0.183884D-03 0.113646D-02 -0.555350D-03 0.597437D-04 0.832300D-03 22 0.488135D-04 0.338408D-03 -0.449351D-04 0.796598D-04 -0.311923D-03 23 0.101942D-02 -0.269913D-03 0.277744D-02 -0.543079D-02 0.236619D-03 24 0.735315D-03 0.667596D-03 0.262212D-04 -0.870397D-03 0.156541D-02 25 -0.663620D-03 -0.125968D-02 0.463965D-03 -0.328458D-03 -0.141483D-03 26 -0.482281D-02 0.316310D-03 -0.509961D-03 0.161862D-02 -0.272243D-04 27 0.346613D-03 0.829829D-03 0.474289D-03 -0.555511D-03 0.112505D-02 16 17 18 19 20 16 0.803465D-01 17 0.566972D-01 0.963967D-01 18 0.768421D-01 0.140025D+00 0.245274D+00 19 0.788055D-02 -0.213350D-02 -0.843229D-02 0.163830D+00 20 0.701214D-02 0.973077D-03 -0.111950D-01 -0.577290D-02 0.162213D-01 21 0.146448D-01 0.249791D-02 -0.116593D-01 -0.152181D+00 0.296578D-01 22 -0.170126D-05 -0.178889D-03 0.343153D-04 -0.870213D-04 0.409890D-03 23 0.241263D-03 0.302475D-04 -0.752337D-04 0.608226D-03 -0.193686D-03 24 0.892395D-04 0.532386D-05 -0.124719D-03 -0.194955D-03 0.259821D-03 25 -0.582776D-03 0.166668D-03 -0.324921D-03 0.387226D-03 -0.938812D-03 26 0.353806D-03 0.304499D-03 0.672101D-04 0.372003D-03 0.106127D-03 27 -0.178573D-04 -0.612838D-04 0.000000D+00 0.104183D-03 -0.279782D-03 21 22 23 24 25 21 0.234174D+00 22 0.559186D-04 0.491171D-01 23 0.477808D-04 0.429723D-01 0.134625D+00 24 0.497238D-05 -0.912290D-01 -0.133793D+00 0.238476D+00 25 0.279744D-03 0.287208D-03 0.324119D-02 0.628334D-02 0.537455D-01 26 0.375003D-04 -0.617548D-02 0.844705D-02 0.129043D-01 -0.626880D-01 27 0.145654D-03 0.444186D-02 -0.137489D-01 -0.115065D-01 -0.991259D-01 26 27 26 0.123835D+00 27 0.119189D+00 0.236748D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.290661D+00 2 0.589013D-02 0.290990D+00 3 0.471985D-02 0.861686D-02 0.331841D+00 4 0.864263D-02 0.473159D-02 0.256569D-02 0.331815D+00 5 0.268248D-02 -0.101557D-02 -0.516926D-03 0.390839D-03 0.361497D+00 6 0.131954D-02 0.489175D-03 0.525896D-03 -0.312987D-03 -0.256206D-03 7 -0.102240D-02 0.268879D-02 0.393098D-03 -0.516628D-03 0.554176D-04 8 0.479482D-03 0.132965D-02 -0.314766D-03 0.523709D-03 0.260253D-03 9 -0.461248D-01 -0.462287D-01 -0.577925D-02 -0.577209D-02 -0.424594D-02 10 0.260400D-01 0.563798D-02 0.294195D-02 -0.174065D-02 0.368185D-02 11 0.230502D-01 0.484211D-02 -0.205457D-02 0.317725D-02 0.424257D-03 12 0.477679D-02 0.230443D-01 0.318346D-02 -0.206377D-02 0.478668D-03 13 0.563964D-02 0.260790D-01 -0.173821D-02 0.294360D-02 0.689998D-03 14 -0.128505D-01 -0.128573D-01 0.298735D-02 0.299234D-02 -0.997827D-03 15 0.140870D-01 -0.157764D-02 0.334252D-02 -0.138088D-02 0.435284D-02 16 0.958938D-02 -0.255938D-02 -0.275230D-02 0.231756D-02 -0.958817D-02 17 -0.193318D-01 0.220862D-02 -0.712376D-03 -0.996804D-03 0.612271D-02 18 -0.157988D-02 0.140714D-01 -0.139029D-02 0.334423D-02 -0.140358D-03 19 -0.253023D-02 0.954442D-02 0.232659D-02 -0.275055D-02 0.462061D-03 20 0.220866D-02 -0.193509D-01 -0.995034D-03 -0.715439D-03 -0.235440D-03 21 0.753232D-02 -0.170599D-03 -0.326551D-02 0.323482D-02 0.162427D-02 22 -0.264738D-02 0.559961D-02 -0.277851D-02 0.365858D-02 -0.257817D-02 23 -0.180425D-02 0.273967D-02 -0.155943D-02 -0.325082D-02 0.137826D-02 24 -0.119840D-01 0.850988D-02 -0.107243D-02 -0.282706D-02 -0.282419D-02 25 0.170365D-01 -0.638619D-02 0.296004D-02 0.168604D-02 0.305034D-02 26 0.685679D-02 -0.615983D-03 0.344704D-02 0.210980D-02 -0.115211D-02 27 -0.184110D-03 0.746806D-02 0.323781D-02 -0.326709D-02 0.130478D-02 28 0.557105D-02 -0.264174D-02 0.365679D-02 -0.277790D-02 0.107504D-02 29 -0.640417D-02 0.170220D-01 0.169149D-02 0.295536D-02 -0.782274D-03 30 -0.649011D-03 0.691216D-02 0.211047D-02 0.344456D-02 -0.101201D-02 31 0.275786D-02 -0.186472D-02 -0.324922D-02 -0.156599D-02 -0.331497D-03 32 0.851302D-02 -0.119745D-01 -0.283024D-02 -0.107679D-02 -0.561233D-03 6 7 8 9 10 6 0.357271D+00 7 0.259297D-03 0.361760D+00 8 0.438465D-04 -0.282059D-03 0.357434D+00 9 -0.501126D-03 -0.424975D-02 -0.508529D-03 -0.468899D-01 10 -0.105758D-02 0.691401D-03 -0.678146D-03 0.162600D-01 0.341373D-01 11 0.281089D-02 0.479746D-03 -0.368135D-03 0.296092D-02 -0.179660D-01 12 -0.373300D-03 0.417924D-03 0.281223D-02 0.290869D-02 -0.275640D-01 13 -0.680114D-03 0.368423D-02 -0.105649D-02 0.163202D-01 0.280474D-02 14 -0.191250D-03 -0.995002D-03 -0.192878D-03 0.672804D-02 -0.650641D-02 15 -0.924034D-02 -0.138536D-03 0.316897D-03 0.484899D-02 0.626376D-02 16 0.296430D-02 0.460517D-03 0.273262D-04 -0.672530D-02 -0.440479D-02 17 0.702270D-02 -0.234334D-03 -0.318445D-03 0.270647D-02 -0.220590D-02 18 0.316389D-03 0.435085D-02 -0.924803D-02 0.476969D-02 0.178006D-02 19 0.272508D-04 -0.959481D-02 0.296881D-02 -0.666621D-02 -0.246844D-02 20 -0.318194D-03 0.611657D-02 0.701430D-02 0.271688D-02 0.414021D-03 21 0.264141D-02 0.130710D-02 -0.138622D-02 0.138044D-01 0.946338D-05 22 -0.107401D-02 0.107620D-02 -0.140796D-02 0.104901D-01 0.148333D-02 23 0.145098D-02 -0.334041D-03 0.130570D-02 -0.247496D-02 -0.776226D-02 24 -0.226444D-02 -0.564948D-03 0.128396D-02 -0.578932D-02 -0.628840D-02 25 0.247720D-02 -0.779683D-03 0.297681D-03 0.201731D-01 -0.457874D-02 26 -0.123821D-02 -0.101059D-02 0.275940D-03 0.168587D-01 -0.310488D-02 27 -0.138584D-02 0.160917D-02 0.262504D-02 0.137407D-01 0.139266D-01 28 -0.140812D-02 -0.256220D-02 -0.106265D-02 0.104339D-01 0.147047D-01 29 0.296450D-03 0.303618D-02 0.246350D-02 0.201780D-01 -0.229411D-01 30 0.274178D-03 -0.113519D-02 -0.122418D-02 0.168712D-01 -0.221631D-01 31 0.130836D-02 0.136152D-02 0.143528D-02 -0.249054D-02 0.351878D-02 32 0.128609D-02 -0.280985D-02 -0.225241D-02 -0.579735D-02 0.429681D-02 11 12 13 14 15 11 0.409224D-01 12 0.108774D-01 0.409404D-01 13 -0.276234D-01 -0.179693D-01 0.341112D-01 14 -0.825196D-02 -0.827640D-02 -0.649831D-02 0.205890D-01 15 -0.707173D-02 -0.566046D-02 0.176352D-02 -0.212378D-04 0.810922D-01 16 0.914670D-02 0.519673D-02 -0.246290D-02 -0.815721D-03 -0.403153D-01 17 -0.219985D-02 0.272379D-03 0.419976D-03 0.952875D-03 -0.371396D-01 18 -0.563664D-02 -0.705525D-02 0.629013D-02 -0.290876D-04 0.575546D-04 19 0.517760D-02 0.913049D-02 -0.442509D-02 -0.811259D-03 0.350150D-03 20 0.271390D-03 -0.219927D-02 -0.221095D-02 0.955403D-03 -0.266142D-03 21 -0.836227D-02 -0.210919D-01 0.139048D-01 0.184305D-02 0.343817D-02 22 -0.738654D-02 -0.204407D-01 0.146875D-01 0.127181D-02 -0.184713D-02 23 -0.190991D-02 0.161835D-01 0.351688D-02 -0.684086D-02 0.237715D-02 24 -0.934178D-03 0.168348D-01 0.429956D-02 -0.741210D-02 -0.290815D-02 25 0.406543D-02 -0.660864D-02 -0.229443D-01 0.923434D-02 0.174672D-02 26 0.504116D-02 -0.595738D-02 -0.221616D-01 0.866311D-02 -0.353858D-02 27 -0.210715D-01 -0.832842D-02 0.265893D-04 0.182482D-02 0.404729D-02 28 -0.204252D-01 -0.735625D-02 0.150548D-02 0.125390D-02 0.364077D-02 29 -0.661838D-02 0.407246D-02 -0.459457D-02 0.923316D-02 -0.351251D-02 30 -0.597212D-02 0.504462D-02 -0.311568D-02 0.866225D-02 -0.391902D-02 31 0.161917D-01 -0.191180D-02 -0.776218D-02 -0.682891D-02 -0.647836D-03 32 0.168380D-01 -0.939641D-03 -0.628329D-02 -0.739982D-02 -0.105435D-02 16 17 18 19 20 16 0.772821D-01 17 -0.347979D-01 0.672780D-01 18 0.352657D-03 -0.267495D-03 0.810726D-01 19 -0.231607D-03 -0.250979D-03 -0.403998D-01 0.772218D-01 20 -0.252813D-03 0.494807D-03 -0.371117D-01 -0.347068D-01 0.672558D-01 21 -0.113099D-02 -0.795144D-03 0.405427D-02 -0.416792D-02 0.537847D-04 22 -0.198628D-03 0.780544D-03 0.364988D-02 -0.369520D-02 0.326940D-04 23 -0.864454D-03 0.981856D-04 -0.662663D-03 0.158084D-02 -0.774142D-03 24 0.679081D-04 0.167387D-02 -0.106705D-02 0.205357D-02 -0.795233D-03 25 0.152711D-02 -0.185365D-02 -0.350318D-02 0.249829D-02 0.964032D-03 26 0.245948D-02 -0.277958D-03 -0.390757D-02 0.297101D-02 0.942941D-03 27 -0.416318D-02 0.553838D-04 0.340178D-02 -0.111726D-02 -0.793234D-03 28 -0.368815D-02 0.346362D-04 -0.184534D-02 -0.178246D-03 0.776430D-03 29 0.250204D-02 0.966538D-03 0.172798D-02 0.152166D-02 -0.185048D-02 30 0.297706D-02 0.945791D-03 -0.351915D-02 0.246067D-02 -0.280819D-03 31 0.156866D-02 -0.774374D-03 0.234191D-02 -0.856294D-03 0.104236D-03 32 0.204369D-02 -0.795122D-03 -0.290521D-02 0.827158D-04 0.167390D-02 21 22 23 24 25 21 0.171316D-01 22 0.123761D-01 0.163145D-01 23 0.421262D-03 -0.482116D-02 0.144647D-01 24 -0.433423D-02 -0.882751D-03 0.922228D-02 0.126738D-01 25 -0.324286D-02 -0.745460D-02 -0.142489D-02 -0.563663D-02 0.102193D-01 26 -0.799835D-02 -0.351619D-02 -0.666732D-02 -0.218515D-02 0.600757D-02 27 -0.308687D-02 -0.296976D-02 0.121922D-02 0.133633D-02 -0.162917D-02 28 -0.296929D-02 -0.299492D-02 0.921213D-03 0.895578D-03 -0.163809D-02 29 -0.164137D-02 -0.164415D-02 0.453101D-02 0.452823D-02 -0.485078D-02 30 -0.152379D-02 -0.166931D-02 0.423300D-02 0.408747D-02 -0.485970D-02 31 0.122831D-02 0.929079D-03 -0.874803D-03 -0.117404D-02 0.453851D-02 32 0.134590D-02 0.903922D-03 -0.117281D-02 -0.161479D-02 0.452959D-02 26 27 28 29 30 26 0.104897D-01 27 -0.151206D-02 0.171239D-01 28 -0.166372D-02 0.123811D-01 0.163078D-01 29 -0.485356D-02 -0.324642D-02 -0.744403D-02 0.102150D-01 30 -0.500523D-02 -0.798914D-02 -0.351733D-02 0.601740D-02 0.104892D-01 31 0.423928D-02 0.412331D-03 -0.481891D-02 -0.142816D-02 -0.665940D-02 32 0.408761D-02 -0.433039D-02 -0.892211D-03 -0.562577D-02 -0.218759D-02 31 32 31 0.144567D-01 32 0.922551D-02 0.126637D-01 Leave Link 716 at Tue Mar 17 16:45:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028897351 RMS 0.006844551 Search for a local minimum. Step number 23 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Maximum step size ( 0.800) exceeded in linear search. -- Step size scaled by 0.577 Quintic linear search produced a step of 1.00035. Iteration 1 RMS(Cart)= 0.13366619 RMS(Int)= 0.04158608 Iteration 2 RMS(Cart)= 0.04517105 RMS(Int)= 0.00349365 Iteration 3 RMS(Cart)= 0.00138589 RMS(Int)= 0.00304164 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00304164 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00304164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82949 -0.00949 0.00149 0.00000 0.00149 2.83099 R2 2.82899 -0.00943 0.00133 0.00000 0.00133 2.83032 R3 2.08232 0.00040 -0.00829 0.00000 -0.00829 2.07404 R4 2.08233 0.00040 -0.00822 0.00000 -0.00822 2.07412 R5 2.06497 0.00069 -0.00005 0.00000 -0.00005 2.06492 R6 2.06819 -0.00024 0.00219 0.00000 0.00219 2.07038 R7 2.06473 0.00074 0.00002 0.00000 0.00002 2.06474 R8 2.06806 -0.00023 0.00213 0.00000 0.00213 2.07019 A1 1.75484 -0.02890 -0.10843 0.00000 -0.10913 1.64571 A2 1.95919 0.00904 0.02544 0.00000 0.02392 1.98311 A3 1.95514 0.00716 0.01585 0.00000 0.01506 1.97019 A4 1.95495 0.00714 0.01563 0.00000 0.01481 1.96976 A5 1.95985 0.00904 0.02567 0.00000 0.02418 1.98403 A6 1.88007 -0.00365 0.02473 0.00000 0.02250 1.90257 A7 2.05710 0.00294 -0.01961 0.00000 -0.02596 2.03113 A8 2.12600 -0.00355 -0.00441 0.00000 -0.01068 2.11531 A9 2.04737 0.00038 -0.01154 0.00000 -0.01869 2.02868 A10 2.05648 0.00302 -0.01899 0.00000 -0.02558 2.03090 A11 2.12608 -0.00351 -0.00399 0.00000 -0.01049 2.11559 A12 2.04902 0.00026 -0.01264 0.00000 -0.02005 2.02897 D1 1.09341 0.00246 0.14156 0.00000 0.14296 1.23636 D2 -1.69571 0.00307 0.29198 0.00000 0.29142 -1.40429 D3 -3.10911 -0.00177 0.10832 0.00000 0.10885 -3.00026 D4 0.38496 -0.00116 0.25874 0.00000 0.25731 0.64227 D5 -0.99118 0.00521 0.16782 0.00000 0.16883 -0.82235 D6 2.50289 0.00582 0.31824 0.00000 0.31729 2.82018 D7 1.09699 0.00242 0.13830 0.00000 0.13975 1.23674 D8 -1.69606 0.00308 0.29193 0.00000 0.29136 -1.40470 D9 -0.98675 0.00518 0.16491 0.00000 0.16595 -0.82080 D10 2.50339 0.00583 0.31854 0.00000 0.31755 2.82094 D11 -3.10502 -0.00180 0.10536 0.00000 0.10591 -2.99911 D12 0.38512 -0.00115 0.25899 0.00000 0.25752 0.64264 Item Value Threshold Converged? Maximum Force 0.028897 0.000450 NO RMS Force 0.006845 0.000300 NO Maximum Displacement 0.602165 0.001800 NO RMS Displacement 0.174117 0.001200 NO Predicted change in Energy=-1.270754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 16:45:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154485 -0.245915 -0.000833 2 6 0 1.304513 0.052591 0.161974 3 6 0 -0.548397 1.192429 -0.139499 4 1 0 -0.384928 -0.839182 -0.894985 5 1 0 -0.589786 -0.739404 0.877605 6 1 0 1.602134 0.520684 1.103420 7 1 0 1.941439 0.260504 -0.704879 8 1 0 -0.254937 1.688514 -1.067717 9 1 0 -0.663290 1.836824 0.738947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498094 0.000000 3 C 1.497741 2.196222 0.000000 4 H 1.097533 2.183262 2.173689 0.000000 5 H 1.097576 2.174340 2.183619 1.787176 0.000000 6 H 2.211958 1.092708 2.573106 3.129101 2.538371 7 H 2.268267 1.095598 2.717981 2.580200 3.148201 8 H 2.211413 2.572988 1.092615 2.536923 3.129087 9 H 2.268030 2.718204 1.095496 3.147733 2.581003 6 7 8 9 6 H 0.000000 7 H 1.858162 0.000000 8 H 3.086482 2.644793 0.000000 9 H 2.645224 3.369574 1.858166 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000283 0.714852 -0.000044 2 6 0 1.098061 -0.303737 -0.020147 3 6 0 -1.097793 -0.304116 0.020065 4 1 0 0.006721 1.351622 0.893853 5 1 0 -0.007301 1.352641 -0.893268 6 1 0 1.218592 -0.869430 -0.947225 7 1 0 1.425480 -0.803497 0.898205 8 1 0 -1.218035 -0.869436 0.947299 9 1 0 -1.425364 -0.803896 -0.898101 --------------------------------------------------------------------- Rotational constants (GHZ): 25.3937814 12.3047844 9.9346341 Leave Link 202 at Tue Mar 17 16:45:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.9037924162 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 Tue Mar 17 16:45:42 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= 555 NPtTot= 70372 NUsed= 74294 NTot= 74326 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 16:45:44 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 16:45:46 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.4930 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= -117.877607987453 Leave Link 401 at Tue Mar 17 16:45:49 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. Integral symmetry usage will be decided dynamically. 74293 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950556. IEnd= 112002 IEndB= 112002 NGot= 157286400 MDV= 149071375 LenX= 149071375 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= -117.801097307088 DIIS: error= 9.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.801097307088 IErMin= 1 ErrMin= 9.39D-03 ErrMax= 9.39D-03 EMaxC= 1.00D-01 BMatC= 3.48D-02 BMatP= 3.48D-02 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.457 Goal= None Shift= 0.000 Gap= 0.458 Goal= None Shift= 0.000 GapD= 0.457 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.82D-03 MaxDP=4.27D-02 OVMax= 8.57D-02 Cycle 2 Pass 0 IDiag 1: E= -117.824151026069 Delta-E= -0.023053718981 Rises=F Damp=F DIIS: error= 1.66D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.824151026069 IErMin= 2 ErrMin= 1.66D-03 ErrMax= 1.66D-03 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 3.48D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Coeff-Com: -0.995D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.978D-01 0.110D+01 Gap= 0.180 Goal= None Shift= 0.000 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=7.50D-04 MaxDP=8.60D-03 DE=-2.31D-02 OVMax= 3.66D-02 Cycle 3 Pass 0 IDiag 1: E= -117.825586919513 Delta-E= -0.001435893444 Rises=F Damp=F DIIS: error= 9.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.825586919513 IErMin= 3 ErrMin= 9.61D-04 ErrMax= 9.61D-04 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 1.07D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.61D-03 Coeff-Com: -0.373D-01 0.279D+00 0.758D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.370D-01 0.277D+00 0.760D+00 Gap= 0.178 Goal= None Shift= 0.000 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=2.97D-04 MaxDP=5.11D-03 DE=-1.44D-03 OVMax= 1.70D-02 Cycle 4 Pass 0 IDiag 1: E= -117.825892261045 Delta-E= -0.000305341531 Rises=F Damp=F DIIS: error= 7.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.825892261045 IErMin= 4 ErrMin= 7.55D-04 ErrMax= 7.55D-04 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 2.90D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.55D-03 Coeff-Com: 0.118D-01-0.205D+00 0.346D+00 0.847D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.117D-01-0.203D+00 0.344D+00 0.848D+00 Gap= 0.175 Goal= None Shift= 0.000 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=3.12D-04 MaxDP=5.68D-03 DE=-3.05D-04 OVMax= 1.97D-02 Cycle 5 Pass 0 IDiag 1: E= -117.826149779717 Delta-E= -0.000257518672 Rises=F Damp=F DIIS: error= 5.40D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.826149779717 IErMin= 5 ErrMin= 5.40D-04 ErrMax= 5.40D-04 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.40D-03 Coeff-Com: 0.810D-02-0.573D-01-0.233D+00-0.752D-01 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.806D-02-0.570D-01-0.231D+00-0.748D-01 0.136D+01 Gap= 0.173 Goal= None Shift= 0.000 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.51D-04 MaxDP=7.06D-03 DE=-2.58D-04 OVMax= 2.32D-02 Cycle 6 Pass 0 IDiag 1: E= -117.826342040148 Delta-E= -0.000192260431 Rises=F Damp=F DIIS: error= 3.66D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.826342040148 IErMin= 6 ErrMin= 3.66D-04 ErrMax= 3.66D-04 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 3.86D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 Coeff-Com: -0.868D-02 0.138D+00-0.149D+00-0.511D+00-0.392D+00 0.192D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.865D-02 0.137D+00-0.148D+00-0.509D+00-0.391D+00 0.192D+01 Gap= 0.169 Goal= None Shift= 0.000 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=4.85D-04 MaxDP=1.03D-02 DE=-1.92D-04 OVMax= 3.30D-02 Cycle 7 Pass 0 IDiag 1: E= -117.826491518170 Delta-E= -0.000149478022 Rises=F Damp=F DIIS: error= 3.09D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.826491518170 IErMin= 7 ErrMin= 3.09D-04 ErrMax= 3.09D-04 EMaxC= 1.00D-01 BMatC= 9.70D-06 BMatP= 1.68D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: -0.772D-02 0.106D+00-0.644D-01-0.353D+00-0.559D+00 0.131D+01 Coeff-Com: 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.769D-02 0.106D+00-0.642D-01-0.352D+00-0.557D+00 0.131D+01 Coeff: 0.565D+00 Gap= 0.168 Goal= None Shift= 0.000 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=3.99D-03 DE=-1.49D-04 OVMax= 1.31D-02 Cycle 8 Pass 0 IDiag 1: E= -117.826519989006 Delta-E= -0.000028470836 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.826519989006 IErMin= 8 ErrMin= 2.40D-04 ErrMax= 2.40D-04 EMaxC= 1.00D-01 BMatC= 5.51D-06 BMatP= 9.70D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: -0.287D-02 0.277D-01 0.159D-01-0.718D-01-0.368D+00 0.200D+00 Coeff-Com: 0.563D+00 0.637D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.286D-02 0.276D-01 0.159D-01-0.716D-01-0.367D+00 0.199D+00 Coeff: 0.561D+00 0.638D+00 Gap= 0.167 Goal= None Shift= 0.000 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.79D-04 MaxDP=3.82D-03 DE=-2.85D-05 OVMax= 1.27D-02 Cycle 9 Pass 0 IDiag 1: E= -117.826538217896 Delta-E= -0.000018228890 Rises=F Damp=F DIIS: error= 7.33D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.826538217896 IErMin= 9 ErrMin= 7.33D-05 ErrMax= 7.33D-05 EMaxC= 1.00D-01 BMatC= 8.53D-07 BMatP= 5.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-03-0.134D-01 0.272D-01 0.572D-01-0.997D-01-0.287D+00 Coeff-Com: 0.219D+00 0.421D+00 0.674D+00 Coeff: 0.489D-03-0.134D-01 0.272D-01 0.572D-01-0.997D-01-0.287D+00 Coeff: 0.219D+00 0.421D+00 0.674D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=2.27D-03 DE=-1.82D-05 OVMax= 7.47D-03 Cycle 10 Pass 0 IDiag 1: E= -117.826543802222 Delta-E= -0.000005584325 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -117.826543802222 IErMin=10 ErrMin= 2.84D-05 ErrMax= 2.84D-05 EMaxC= 1.00D-01 BMatC= 9.33D-08 BMatP= 8.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-03-0.349D-03-0.644D-02 0.624D-03 0.800D-02-0.150D-01 Coeff-Com: -0.388D-01-0.890D-01-0.237D+00 0.138D+01 Coeff: 0.149D-03-0.349D-03-0.644D-02 0.624D-03 0.800D-02-0.150D-01 Coeff: -0.388D-01-0.890D-01-0.237D+00 0.138D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=8.74D-05 MaxDP=1.70D-03 DE=-5.58D-06 OVMax= 5.79D-03 Cycle 11 Pass 0 IDiag 1: E= -117.826545641087 Delta-E= -0.000001838865 Rises=F Damp=F DIIS: error= 8.23D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -117.826545641087 IErMin=11 ErrMin= 8.23D-06 ErrMax= 8.23D-06 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 9.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-04 0.250D-02-0.555D-02-0.967D-02 0.448D-02 0.406D-01 Coeff-Com: -0.261D-01-0.678D-01-0.163D+00 0.151D+00 0.107D+01 Coeff: -0.973D-04 0.250D-02-0.555D-02-0.967D-02 0.448D-02 0.406D-01 Coeff: -0.261D-01-0.678D-01-0.163D+00 0.151D+00 0.107D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=6.29D-04 DE=-1.84D-06 OVMax= 2.15D-03 Cycle 12 Pass 0 IDiag 1: E= -117.826545815700 Delta-E= -0.000000174613 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -117.826545815700 IErMin=12 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 4.29D-10 BMatP= 1.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-04 0.358D-03 0.547D-04-0.136D-02-0.225D-02 0.664D-02 Coeff-Com: 0.348D-02 0.454D-02 0.717D-02-0.171D+00 0.205D+00 0.947D+00 Coeff: -0.293D-04 0.358D-03 0.547D-04-0.136D-02-0.225D-02 0.664D-02 Coeff: 0.348D-02 0.454D-02 0.717D-02-0.171D+00 0.205D+00 0.947D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=1.12D-04 DE=-1.75D-07 OVMax= 3.86D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 13 Pass 1 IDiag 1: E= -117.826594507918 Delta-E= -0.000048692218 Rises=F Damp=F DIIS: error= 9.83D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.826594507918 IErMin= 1 ErrMin= 9.83D-06 ErrMax= 9.83D-06 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=1.12D-04 DE=-4.87D-05 OVMax= 4.54D-05 Cycle 14 Pass 1 IDiag 1: E= -117.826594520931 Delta-E= -0.000000013013 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.826594520931 IErMin= 2 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 8.14D-10 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-02 0.100D+01 Coeff: -0.356D-02 0.100D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=5.79D-06 DE=-1.30D-08 OVMax= 1.03D-05 Cycle 15 Pass 1 IDiag 1: E= -117.826594521042 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.826594521042 IErMin= 2 ErrMin= 1.45D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 5.99D-10 BMatP= 8.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-01 0.470D+00 0.552D+00 Coeff: -0.224D-01 0.470D+00 0.552D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=2.69D-06 DE=-1.11D-10 OVMax= 4.87D-06 Cycle 16 Pass 1 IDiag 1: E= -117.826594521211 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.826594521211 IErMin= 4 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 5.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-02 0.909D-01 0.169D+00 0.746D+00 Coeff: -0.594D-02 0.909D-01 0.169D+00 0.746D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=7.07D-08 MaxDP=1.84D-06 DE=-1.69D-10 OVMax= 5.45D-06 Cycle 17 Pass 1 IDiag 1: E= -117.826594521225 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.826594521225 IErMin= 4 ErrMin= 2.69D-07 ErrMax= 3.41D-07 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 1.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-02 0.304D-01 0.761D-01 0.503D+00 0.393D+00 Coeff: -0.269D-02 0.304D-01 0.761D-01 0.503D+00 0.393D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=1.15D-06 DE=-1.37D-11 OVMax= 3.60D-06 Cycle 18 Pass 1 IDiag 1: E= -117.826594521234 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.826594521234 IErMin= 6 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 5.32D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-03-0.175D-01-0.216D-01 0.523D-01 0.318D+00 0.669D+00 Coeff: 0.472D-03-0.175D-01-0.216D-01 0.523D-01 0.318D+00 0.669D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=5.95D-08 MaxDP=1.33D-06 DE=-9.09D-12 OVMax= 4.45D-06 Cycle 19 Pass 1 IDiag 1: E= -117.826594521246 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.826594521246 IErMin= 7 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 5.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.238D-01-0.721D-01-0.387D+00-0.297D+00-0.100D-01 Coeff-Com: 0.179D+01 Coeff: 0.236D-02-0.238D-01-0.721D-01-0.387D+00-0.297D+00-0.100D-01 Coeff: 0.179D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=3.07D-06 DE=-1.24D-11 OVMax= 1.05D-05 Cycle 20 Pass 1 IDiag 1: E= -117.826594521275 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.826594521275 IErMin= 8 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 2.32D-12 BMatP= 3.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02 0.595D-02-0.460D-01-0.484D+00-0.956D+00-0.142D+01 Coeff-Com: 0.181D+01 0.208D+01 Coeff: 0.130D-02 0.595D-02-0.460D-01-0.484D+00-0.956D+00-0.142D+01 Coeff: 0.181D+01 0.208D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=4.33D-07 MaxDP=8.48D-06 DE=-2.84D-11 OVMax= 2.87D-05 Cycle 21 Pass 1 IDiag 1: E= -117.826594521321 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 4.42D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.826594521321 IErMin= 9 ErrMin= 4.42D-08 ErrMax= 4.42D-08 EMaxC= 1.00D-01 BMatC= 3.44D-13 BMatP= 2.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-03 0.111D-01 0.639D-02-0.411D-01-0.249D+00-0.523D+00 Coeff-Com: 0.307D-01 0.723D+00 0.104D+01 Coeff: -0.334D-03 0.111D-01 0.639D-02-0.411D-01-0.249D+00-0.523D+00 Coeff: 0.307D-01 0.723D+00 0.104D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=3.78D-06 DE=-4.63D-11 OVMax= 1.29D-05 Cycle 22 Pass 1 IDiag 1: E= -117.826594521327 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.60D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -117.826594521327 IErMin=10 ErrMin= 4.60D-09 ErrMax= 4.60D-09 EMaxC= 1.00D-01 BMatC= 1.18D-14 BMatP= 3.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.572D-04 0.467D-02 0.444D-01 0.772D-01 0.103D+00 Coeff-Com: -0.188D+00-0.150D+00 0.106D+00 0.100D+01 Coeff: -0.125D-03 0.572D-04 0.467D-02 0.444D-01 0.772D-01 0.103D+00 Coeff: -0.188D+00-0.150D+00 0.106D+00 0.100D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=4.21D-07 DE=-5.80D-12 OVMax= 1.43D-06 Cycle 23 Pass 1 IDiag 1: E= -117.826594521327 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.01D-10 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -117.826594521327 IErMin=11 ErrMin= 8.01D-10 ErrMax= 8.01D-10 EMaxC= 1.00D-01 BMatC= 3.12D-16 BMatP= 1.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-04-0.504D-03-0.702D-03-0.250D-02 0.240D-02 0.117D-01 Coeff-Com: 0.214D-01-0.201D-01-0.603D-01-0.927D-01 0.114D+01 Coeff: 0.260D-04-0.504D-03-0.702D-03-0.250D-02 0.240D-02 0.117D-01 Coeff: 0.214D-01-0.201D-01-0.603D-01-0.927D-01 0.114D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.21D-09 MaxDP=4.15D-08 DE= 2.84D-14 OVMax= 1.46D-07 SCF Done: E(UB+HF-LYP) = -117.826594521 A.U. after 23 cycles Convg = 0.2209D-08 -V/T = 2.0097 S**2 = 0.1117 KE= 1.166909009210D+02 PE=-4.137404488869D+02 EE= 1.083191610284D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.1117, after 0.0003 Leave Link 502 at Tue Mar 17 16:46:21 2009, MaxMem= 157286400 cpu: 30.1 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Tue Mar 17 16:46:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 16:46:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 16:46:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 16:47:26 2009, MaxMem= 157286400 cpu: 57.9 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. 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. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 26 vectors were produced by pass 5. 9 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.33D-14 Conv= 1.00D-12. Inverted reduced A of dimension 174 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 39.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 16:48:30 2009, MaxMem= 157286400 cpu: 61.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 16:48:32 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 16:48:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second 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 Tue Mar 17 16:49:31 2009, MaxMem= 157286400 cpu: 53.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-3.95825659D-04-8.68228424D-02 1.36387585D-04 Polarizability= 5.59641667D+01 2.72395356D-03 3.08660563D+01 5.31437374D-02-2.85488141D-04 3.15956394D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008173964 -0.013543683 -0.000210414 2 6 -0.030051068 0.032324100 -0.001713949 3 6 0.042386841 -0.012101421 0.002014275 4 1 0.000199635 -0.001588723 -0.000755566 5 1 -0.001489993 -0.000504354 0.000721519 6 1 0.004207516 -0.003633749 0.002093745 7 1 -0.002130603 -0.000881192 -0.000387696 8 1 -0.005122544 0.002190979 -0.002151707 9 1 0.000174179 -0.002261957 0.000389793 ------------------------------------------------------------------- Cartesian Forces: Max 0.042386841 RMS 0.012525742 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.383876D+00 2 0.119905D+00 0.505700D+00 3 -0.342724D-01 0.203120D-01 0.617359D+00 4 -0.219086D+00 -0.106398D+00 -0.113097D-01 0.404981D+00 5 -0.545184D-01 -0.105245D-01 -0.151655D-01 0.217966D+00 0.102528D+00 6 -0.879077D-02 -0.184957D-01 -0.846747D-01 -0.648222D-01 0.979934D-01 7 0.113406D-01 0.626871D-01 0.108524D-01 0.402502D-01 -0.814708D-01 8 0.106933D-01 -0.242316D+00 0.139441D-01 0.100150D-01 0.398536D-02 9 0.139105D-01 0.139006D-01 -0.837889D-01 0.207970D-02 -0.800250D-02 10 -0.537303D-01 -0.290840D-01 -0.420913D-01 -0.947530D-02 -0.148130D-01 11 -0.306082D-01 -0.120349D+00 -0.116222D+00 -0.318017D-02 0.166282D-02 12 -0.440313D-01 -0.117544D+00 -0.233672D+00 0.135444D-02 -0.203273D-02 13 -0.846347D-01 -0.482215D-01 0.853182D-01 -0.182765D-01 -0.938936D-02 14 -0.466665D-01 -0.955564D-01 0.925803D-01 -0.237332D-02 0.101434D-02 15 0.856272D-01 0.948716D-01 -0.227528D+00 -0.330506D-02 -0.920100D-03 16 -0.909986D-02 -0.944318D-02 -0.227768D-01 -0.637623D-01 -0.388210D-01 17 0.682756D-02 -0.107711D-01 -0.114403D-01 -0.584466D-01 -0.690123D-01 18 -0.495098D-03 -0.661489D-04 0.196015D-02 -0.629725D-01 -0.109169D+00 19 -0.128010D-01 -0.604654D-02 0.185843D-01 -0.139620D+00 -0.341122D-01 20 0.677753D-02 -0.465890D-02 0.142157D-01 -0.538040D-01 -0.311460D-01 21 -0.731623D-02 0.709130D-03 0.415987D-02 0.137407D+00 0.336906D-01 22 -0.934725D-02 0.668023D-02 -0.147186D-03 0.531281D-03 0.107941D-01 23 -0.988512D-02 -0.110414D-01 0.251289D-01 -0.193887D-02 0.851513D-03 24 -0.496225D-03 0.289265D-03 0.246615D-02 0.141386D-02 0.169834D-02 25 -0.651796D-02 0.992114D-02 -0.415756D-02 0.445793D-02 0.436433D-02 26 -0.252467D-02 -0.104829D-01 -0.233531D-01 -0.184067D-02 0.640477D-03 27 -0.413570D-02 0.602351D-02 0.371738D-02 0.154576D-03 0.190754D-02 6 7 8 9 10 6 0.607183D+00 7 0.710860D-02 -0.856285D-02 8 0.225012D-02 0.797852D-02 0.519016D+00 9 -0.135784D-01 -0.124360D+00 0.116983D-01 0.605019D+00 10 -0.299018D-01 0.163727D-02 0.756400D-02 0.128640D-01 0.622905D-01 11 -0.227529D-03 0.115049D-02 -0.186463D-01 -0.246098D-01 0.301824D-01 12 -0.234625D-02 -0.695205D-03 0.298270D-02 0.414973D-02 0.496778D-01 13 0.272724D-01 0.678590D-02 0.529735D-02 -0.131497D-01 0.255001D-02 14 -0.402952D-03 -0.699022D-02 -0.149687D-01 0.263923D-01 0.719677D-02 15 0.443493D-02 0.239392D-02 -0.483971D-03 -0.193618D-02 0.944816D-02 16 -0.604409D-01 -0.273994D-02 -0.356161D-02 -0.289743D-02 -0.492313D-02 17 -0.124707D+00 0.900090D-02 0.407761D-02 0.790760D-02 -0.399641D-02 18 -0.272111D+00 -0.697164D-03 -0.195906D-02 -0.179722D-02 0.395005D-03 19 0.129870D+00 0.384755D-03 -0.395543D-02 0.300800D-02 0.122455D-02 20 0.440562D-01 0.242670D-02 0.485860D-02 -0.710644D-02 0.665544D-03 21 -0.238466D+00 -0.159614D-02 -0.982304D-03 0.128065D-02 0.739875D-03 22 -0.811881D-02 -0.304692D-01 -0.435484D-01 0.858280D-01 0.587244D-04 23 -0.975766D-03 -0.236887D-01 -0.108536D+00 0.113463D+00 -0.697780D-03 24 -0.186943D-02 0.712477D-01 0.108451D+00 -0.266026D+00 -0.770883D-03 25 0.782378D-02 -0.186267D-01 0.951723D-02 0.227164D-01 0.367703D-03 26 0.509519D-03 0.289060D-01 -0.147471D+00 -0.133643D+00 0.298249D-02 27 0.142838D-02 0.357454D-01 -0.135901D+00 -0.243323D+00 -0.360832D-03 11 12 13 14 15 11 0.133074D+00 12 0.128637D+00 0.244934D+00 13 0.363704D-02 -0.533921D-02 0.963927D-01 14 0.813164D-02 -0.128615D-01 0.496266D-01 0.105670D+00 15 0.111872D-01 -0.176535D-01 -0.928890D-01 -0.104952D+00 0.238138D+00 16 0.271989D-03 -0.508992D-03 0.116817D-02 -0.145936D-03 0.258369D-03 17 -0.218395D-03 -0.109609D-03 0.773293D-03 0.819611D-04 -0.152799D-04 18 0.296267D-03 0.162761D-02 -0.806913D-03 0.427057D-03 0.783801D-03 19 0.444175D-04 -0.122172D-03 -0.438367D-02 0.576337D-03 -0.117643D-02 20 0.148109D-03 0.130781D-03 -0.411219D-02 -0.217633D-03 -0.135859D-03 21 -0.339330D-03 0.883971D-03 -0.980641D-03 -0.398848D-04 0.125916D-02 22 0.198766D-03 0.125155D-03 0.321881D-03 -0.131767D-02 -0.173213D-03 23 0.119373D-02 -0.221727D-03 0.293894D-02 -0.545540D-02 0.396013D-03 24 0.534476D-03 0.786930D-03 -0.425442D-04 -0.646914D-03 0.162293D-02 25 -0.169680D-02 -0.460490D-03 0.761438D-04 0.939677D-04 -0.183948D-03 26 -0.499716D-02 0.101959D-02 -0.550135D-03 0.130022D-02 0.527666D-04 27 0.744030D-03 0.128918D-02 0.617441D-03 -0.496006D-03 0.878249D-03 16 17 18 19 20 16 0.716835D-01 17 0.454320D-01 0.743398D-01 18 0.719103D-01 0.120697D+00 0.282679D+00 19 0.805790D-02 0.323900D-03 -0.733515D-02 0.147387D+00 20 0.536894D-02 0.109922D-02 -0.102793D-01 0.421543D-01 0.296730D-01 21 0.144365D-01 0.766591D-02 -0.134762D-01 -0.142614D+00 -0.408578D-01 22 -0.434477D-04 0.225759D-03 -0.489295D-04 -0.112581D-03 -0.260013D-04 23 0.259096D-03 0.203587D-03 -0.102308D-03 0.756566D-03 -0.272938D-04 24 0.734912D-04 0.973339D-04 -0.945159D-05 -0.105304D-03 -0.123836D-03 25 -0.340857D-03 -0.140443D-03 0.504580D-04 -0.136854D-03 0.549190D-03 26 0.639637D-03 0.199595D-03 0.155069D-03 0.258649D-03 0.270833D-03 27 -0.545756D-04 -0.958520D-04 0.343855D-03 -0.108862D-03 0.100607D-03 21 22 23 24 25 21 0.243983D+00 22 0.541948D-04 0.389002D-01 23 0.943435D-04 0.307937D-01 0.113790D+00 24 0.343314D-03 -0.773408D-01 -0.121903D+00 0.276177D+00 25 -0.130343D-03 0.160478D-03 0.146217D-02 0.602072D-02 0.205601D-01 26 0.593930D-04 -0.380048D-02 0.902145D-02 0.116032D-01 -0.240708D-01 27 0.330922D-04 -0.178408D-03 -0.158794D-01 -0.134912D-01 -0.316790D-01 26 27 26 0.151518D+00 27 0.143596D+00 0.249124D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.275723D+00 2 -0.482232D-02 0.276251D+00 3 0.519916D-02 0.608417D-02 0.341342D+00 4 0.608268D-02 0.519942D-02 0.229512D-02 0.341265D+00 5 0.236593D-02 -0.120994D-02 -0.550739D-03 0.440324D-03 0.362274D+00 6 0.831931D-03 -0.486897D-03 0.385423D-03 -0.496830D-03 -0.157877D-03 7 -0.121152D-02 0.236851D-02 0.442550D-03 -0.550465D-03 0.905801D-05 8 -0.487265D-03 0.843940D-03 -0.497212D-03 0.383725D-03 0.427836D-03 9 -0.810040D-01 -0.810217D-01 -0.535862D-02 -0.535564D-02 -0.551634D-02 10 0.337186D-01 0.156901D-01 0.270125D-02 -0.212073D-02 0.410194D-02 11 0.330133D-01 0.153677D-01 -0.217144D-02 0.279629D-02 0.472331D-03 12 0.153156D-01 0.329934D-01 0.280103D-02 -0.218088D-02 0.115710D-02 13 0.157092D-01 0.337147D-01 -0.211814D-02 0.270643D-02 0.791268D-03 14 -0.188168D-01 -0.188225D-01 0.311516D-02 0.311840D-02 -0.116119D-02 15 0.202202D-01 -0.599447D-03 0.280528D-02 -0.156821D-02 0.443265D-02 16 0.136277D-01 -0.326689D-02 -0.202727D-02 0.233141D-02 -0.855262D-02 17 -0.219033D-01 0.147194D-02 -0.888556D-03 -0.793267D-03 0.580541D-02 18 -0.579878D-03 0.202392D-01 -0.157400D-02 0.280404D-02 -0.511905D-04 19 -0.326698D-02 0.135905D-01 0.233844D-02 -0.202524D-02 0.261980D-03 20 0.146612D-02 -0.219134D-01 -0.793296D-03 -0.889657D-03 -0.170657D-03 21 0.115134D-01 -0.860574D-03 -0.307994D-02 0.285596D-02 0.207229D-02 22 -0.805632D-02 0.383721D-02 -0.265686D-02 0.320123D-02 -0.339057D-02 23 -0.365285D-02 -0.156435D-02 -0.190894D-02 -0.311765D-02 0.172833D-02 24 -0.232226D-01 0.313343D-02 -0.148587D-02 -0.277238D-02 -0.373453D-02 25 0.255183D-01 -0.171448D-02 0.275546D-02 0.171011D-02 0.388905D-02 26 0.594858D-02 0.298330D-02 0.317854D-02 0.205538D-02 -0.157380D-02 27 -0.813667D-03 0.115225D-01 0.285655D-02 -0.307873D-02 0.141282D-02 28 0.386535D-02 -0.803800D-02 0.319940D-02 -0.265489D-02 0.137920D-02 29 -0.171555D-02 0.255225D-01 0.171523D-02 0.275257D-02 -0.720763D-03 30 0.296346D-02 0.596200D-02 0.205808D-02 0.317641D-02 -0.754380D-03 31 -0.156244D-02 -0.367200D-02 -0.311896D-02 -0.191324D-02 -0.740866D-03 32 0.311657D-02 -0.232325D-01 -0.277611D-02 -0.148940D-02 -0.774483D-03 6 7 8 9 10 6 0.356371D+00 7 0.428025D-03 0.362464D+00 8 0.136441D-04 -0.160239D-03 0.356583D+00 9 -0.453351D-02 -0.551550D-02 -0.452797D-02 -0.141409D+00 10 0.118431D-03 0.789529D-03 0.893207D-03 0.377457D-01 0.278103D-01 11 0.397788D-02 0.115850D-02 0.330294D-03 0.303101D-01 -0.252599D-01 12 0.327846D-03 0.465842D-03 0.397654D-02 0.302322D-01 -0.296217D-01 13 0.895061D-03 0.410199D-02 0.116916D-03 0.377896D-01 -0.244502D-02 14 -0.936051D-03 -0.115874D-02 -0.937481D-03 -0.414392D-02 -0.432468D-02 15 -0.837326D-02 -0.505475D-04 0.242474D-03 0.995245D-02 0.452486D-02 16 0.326542D-02 0.261206D-03 0.614431D-04 0.342977D-03 -0.609920D-02 17 0.655946D-02 -0.170393D-03 -0.250409D-03 -0.149538D-02 -0.992197D-03 18 0.241639D-03 0.443388D-02 -0.838026D-02 0.995344D-02 0.172454D-02 19 0.615075D-04 -0.855824D-02 0.327185D-02 0.335155D-03 -0.564643D-02 20 -0.249959D-03 0.580439D-02 0.655698D-02 -0.149669D-02 0.144629D-02 21 0.350946D-02 0.141259D-02 -0.138944D-02 0.163654D-01 -0.473862D-03 22 -0.131912D-02 0.137879D-02 -0.143588D-02 -0.228681D-02 0.518420D-02 23 0.151218D-02 -0.741363D-03 0.995992D-03 -0.126863D-01 -0.543511D-02 24 -0.331639D-02 -0.775161D-03 0.949550D-03 -0.313385D-01 0.222955D-03 25 0.361715D-02 -0.719419D-03 0.720590D-03 0.375571D-01 -0.944979D-02 26 -0.121143D-02 -0.753218D-03 0.674148D-03 0.189049D-01 -0.379173D-02 27 -0.138740D-02 0.206988D-02 0.350684D-02 0.164090D-01 0.155167D-01 28 -0.143358D-02 -0.338573D-02 -0.131619D-02 -0.225927D-02 0.203399D-01 29 0.720401D-03 0.388549D-02 0.361389D-02 0.375800D-01 -0.262344D-01 30 0.674219D-03 -0.157012D-02 -0.120914D-02 0.189117D-01 -0.214113D-01 31 0.994060D-03 0.172471D-02 0.150832D-02 -0.126938D-01 0.616807D-02 32 0.947878D-03 -0.373090D-02 -0.331471D-02 -0.313621D-01 0.109912D-01 11 12 13 14 15 11 0.315965D-01 12 0.172056D-02 0.316463D-01 13 -0.296832D-01 -0.252538D-01 0.277786D-01 14 -0.557375D-02 -0.561122D-02 -0.430816D-02 0.196313D-01 15 -0.829706D-02 -0.816150D-02 0.172511D-02 0.874067D-03 0.875948D-01 16 0.698371D-02 0.454113D-02 -0.565603D-02 -0.129263D-03 -0.380305D-01 17 -0.951841D-03 0.128366D-02 0.144936D-02 0.494524D-03 -0.413351D-01 18 -0.816860D-02 -0.828974D-02 0.452036D-02 0.875216D-03 -0.387734D-03 19 0.454001D-02 0.698713D-02 -0.609904D-02 -0.132650D-03 0.107195D-02 20 0.128795D-02 -0.953759D-03 -0.989348D-03 0.495311D-03 -0.480357D-03 21 -0.887416D-02 -0.241309D-01 0.155152D-01 0.243115D-02 0.732174D-02 22 -0.351268D-02 -0.192880D-01 0.203409D-01 -0.391484D-03 -0.389487D-03 23 0.133826D-02 0.186421D-01 0.616025D-02 -0.747415D-02 0.474537D-02 24 0.669974D-02 0.234850D-01 0.109859D-01 -0.102968D-01 -0.296586D-02 25 -0.828812D-03 -0.118129D-01 -0.262256D-01 0.111605D-01 0.278634D-02 26 0.453267D-02 -0.696999D-02 -0.213999D-01 0.833789D-02 -0.492489D-02 27 -0.241406D-01 -0.886364D-02 -0.481043D-03 0.241526D-02 0.381186D-02 28 -0.192804D-01 -0.351177D-02 0.518793D-02 -0.408988D-03 0.352940D-02 29 -0.118357D-01 -0.815705D-03 -0.946944D-02 0.111634D-01 -0.392097D-02 30 -0.697552D-02 0.453616D-02 -0.380046D-02 0.833911D-02 -0.420343D-02 31 0.186357D-01 0.133007D-02 -0.543367D-02 -0.745709D-02 0.225315D-03 32 0.234959D-01 0.668194D-02 0.235306D-03 -0.102813D-01 -0.571505D-04 16 17 18 19 20 16 0.827236D-01 17 -0.373224D-01 0.676527D-01 18 0.107316D-02 -0.481149D-03 0.876047D-01 19 -0.448333D-03 -0.540260D-03 -0.380597D-01 0.827059D-01 20 -0.541562D-03 0.832304D-03 -0.413407D-01 -0.372983D-01 0.676629D-01 21 -0.190616D-02 -0.207524D-02 0.381171D-02 -0.390610D-02 -0.508247D-05 22 -0.545369D-02 0.241271D-02 0.352946D-02 -0.395308D-02 0.165309D-03 23 0.153867D-02 -0.171979D-02 0.222862D-03 0.245003D-02 -0.143345D-02 24 -0.200886D-02 0.276816D-02 -0.593960D-04 0.240305D-02 -0.126306D-02 25 0.214157D-02 -0.264270D-02 -0.391847D-02 0.140068D-02 0.148830D-02 26 -0.140597D-02 0.184525D-02 -0.420073D-02 0.135370D-02 0.165869D-02 27 -0.390463D-02 -0.688444D-05 0.731671D-02 -0.190262D-02 -0.207920D-02 28 -0.395169D-02 0.163482D-03 -0.395130D-03 -0.544316D-02 0.241351D-02 29 0.139987D-02 0.148965D-02 0.278188D-02 0.214174D-02 -0.264366D-02 30 0.135281D-02 0.166002D-02 -0.492996D-02 -0.139880D-02 0.184905D-02 31 0.244839D-02 -0.143286D-02 0.474536D-02 0.153423D-02 -0.172107D-02 32 0.240134D-02 -0.126249D-02 -0.296647D-02 -0.200630D-02 0.277164D-02 21 22 23 24 25 21 0.214911D-01 22 0.147619D-01 0.213885D-01 23 0.265100D-02 -0.672950D-02 0.153857D-01 24 -0.407823D-02 -0.102891D-03 0.600516D-02 0.998050D-02 25 -0.174866D-02 -0.592464D-02 0.185275D-02 -0.232322D-02 0.866180D-02 26 -0.847790D-02 0.701969D-03 -0.752775D-02 0.165212D-02 0.448583D-02 27 -0.226024D-02 -0.215206D-02 0.119841D-02 0.130658D-02 -0.275295D-02 28 -0.215309D-02 -0.174751D-02 -0.103540D-02 -0.629814D-03 -0.881081D-03 29 -0.274866D-02 -0.877716D-03 0.814238D-02 0.100133D-01 -0.785925D-02 30 -0.264152D-02 -0.473163D-03 0.590857D-02 0.807693D-02 -0.598738D-02 31 0.119744D-02 -0.103455D-02 -0.211928D-02 -0.435128D-02 0.814285D-02 32 0.130459D-02 -0.630001D-03 -0.435309D-02 -0.628768D-02 0.100147D-01 26 27 28 29 30 26 0.136657D-01 27 -0.264478D-02 0.214901D-01 28 -0.475500D-03 0.147600D-01 0.213878D-01 29 -0.598830D-02 -0.176232D-02 -0.593621D-02 0.866688D-02 30 -0.381902D-02 -0.849234D-02 0.691530D-03 0.449299D-02 0.136769D-01 31 0.591086D-02 0.266703D-02 -0.671866D-02 0.185786D-02 -0.752783D-02 32 0.808014D-02 -0.406300D-02 -0.909182D-04 -0.231604D-02 0.165604D-02 31 32 31 0.153792D-01 32 0.599349D-02 0.996557D-02 Leave Link 716 at Tue Mar 17 16:49:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059244282 RMS 0.013956143 Search for a local minimum. Step number 24 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Maximum step size ( 0.800) exceeded in linear search. -- Step size scaled by 0.990 Quintic linear search produced a step of 1.00047. Iteration 1 RMS(Cart)= 0.13636315 RMS(Int)= 0.04105669 Iteration 2 RMS(Cart)= 0.04690932 RMS(Int)= 0.00362874 Iteration 3 RMS(Cart)= 0.00146904 RMS(Int)= 0.00314943 Iteration 4 RMS(Cart)= 0.00000360 RMS(Int)= 0.00314943 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00314943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83099 -0.02170 0.00149 0.00000 0.00149 2.83248 R2 2.83032 -0.02156 0.00133 0.00000 0.00133 2.83165 R3 2.07404 0.00143 -0.00829 0.00000 -0.00829 2.06575 R4 2.07412 0.00140 -0.00822 0.00000 -0.00822 2.06590 R5 2.06492 0.00140 -0.00005 0.00000 -0.00005 2.06487 R6 2.07038 -0.00110 0.00219 0.00000 0.00219 2.07257 R7 2.06474 0.00145 0.00002 0.00000 0.00002 2.06476 R8 2.07019 -0.00104 0.00213 0.00000 0.00213 2.07232 A1 1.64571 -0.05924 -0.10918 0.00000 -0.10976 1.53595 A2 1.98311 0.01677 0.02393 0.00000 0.02239 2.00550 A3 1.97019 0.01567 0.01506 0.00000 0.01435 1.98455 A4 1.96976 0.01566 0.01481 0.00000 0.01407 1.98383 A5 1.98403 0.01674 0.02419 0.00000 0.02268 2.00671 A6 1.90257 -0.00824 0.02251 0.00000 0.02027 1.92284 A7 2.03113 0.00648 -0.02598 0.00000 -0.03228 1.99886 A8 2.11531 -0.00454 -0.01069 0.00000 -0.01682 2.09849 A9 2.02868 -0.00043 -0.01870 0.00000 -0.02639 2.00229 A10 2.03090 0.00652 -0.02559 0.00000 -0.03211 1.99880 A11 2.11559 -0.00455 -0.01050 0.00000 -0.01683 2.09875 A12 2.02897 -0.00046 -0.02006 0.00000 -0.02802 2.00096 D1 1.23636 0.00348 0.14302 0.00000 0.14479 1.38115 D2 -1.40429 0.00019 0.29156 0.00000 0.29064 -1.11365 D3 -3.00026 -0.00499 0.10890 0.00000 0.10979 -2.89047 D4 0.64227 -0.00828 0.25743 0.00000 0.25565 0.89792 D5 -0.82235 0.01041 0.16891 0.00000 0.17027 -0.65208 D6 2.82018 0.00712 0.31744 0.00000 0.31613 3.13631 D7 1.23674 0.00353 0.13981 0.00000 0.14165 1.37839 D8 -1.40470 0.00023 0.29149 0.00000 0.29055 -1.11415 D9 -0.82080 0.01040 0.16603 0.00000 0.16742 -0.65338 D10 2.82094 0.00710 0.31770 0.00000 0.31633 3.13727 D11 -2.99911 -0.00501 0.10596 0.00000 0.10689 -2.89221 D12 0.64264 -0.00830 0.25764 0.00000 0.25580 0.89843 Item Value Threshold Converged? Maximum Force 0.059244 0.000450 NO RMS Force 0.013956 0.000300 NO Maximum Displacement 0.640422 0.001800 NO RMS Displacement 0.178332 0.001200 NO Predicted change in Energy=-8.738410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 16:49:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185777 -0.296860 -0.001387 2 6 0 1.254245 0.083024 0.167962 3 6 0 -0.499128 1.161316 -0.145862 4 1 0 -0.404818 -0.883595 -0.897340 5 1 0 -0.620110 -0.777287 0.879345 6 1 0 1.513250 0.446205 1.165442 7 1 0 1.797632 0.567847 -0.652130 8 1 0 -0.278640 1.577013 -1.131970 9 1 0 -0.324393 1.849380 0.689974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498885 0.000000 3 C 1.498446 2.082191 0.000000 4 H 1.093146 2.195840 2.180659 0.000000 5 H 1.093226 2.181607 2.196330 1.792837 0.000000 6 H 2.190966 1.092680 2.506106 3.114871 2.475885 7 H 2.259447 1.096756 2.425618 2.649075 3.162322 8 H 2.190489 2.504309 1.092624 2.474988 3.115239 9 H 2.259102 2.425822 1.096625 3.161517 2.650036 6 7 8 9 6 H 0.000000 7 H 1.843702 0.000000 8 H 3.125331 2.357874 0.000000 9 H 2.360488 2.818965 1.842757 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000443 0.761956 0.000164 2 6 0 1.040479 -0.315864 0.038135 3 6 0 -1.040308 -0.316256 -0.038319 4 1 0 -0.049119 1.386723 0.895857 5 1 0 0.048111 1.388572 -0.894341 6 1 0 1.256658 -0.772002 -0.930965 7 1 0 1.092240 -1.003857 0.890696 8 1 0 -1.254154 -0.774825 0.930088 9 1 0 -1.092103 -1.003622 -0.891216 --------------------------------------------------------------------- Rotational constants (GHZ): 23.5555119 13.8235600 10.5199127 Leave Link 202 at Tue Mar 17 16:49:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.8244257807 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 Tue Mar 17 16:49:38 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= 555 NPtTot= 70372 NUsed= 74294 NTot= 74326 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 16:49:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 16:49:43 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.1051 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= -117.881061700924 Leave Link 401 at Tue Mar 17 16:49:45 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. Integral symmetry usage will be decided dynamically. 74293 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950556. IEnd= 112002 IEndB= 112002 NGot= 157286400 MDV= 149071375 LenX= 149071375 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= -117.806894093754 DIIS: error= 1.27D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.806894093754 IErMin= 1 ErrMin= 1.27D-02 ErrMax= 1.27D-02 EMaxC= 1.00D-01 BMatC= 4.09D-02 BMatP= 4.09D-02 IDIUse=3 WtCom= 8.73D-01 WtEn= 1.27D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.85D-03 MaxDP=7.26D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.707164450982 Delta-E= 0.099729642772 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 4.56D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.806894093754 IErMin= 1 ErrMin= 1.27D-02 ErrMax= 4.56D-02 EMaxC= 1.00D+00 BMatC= 4.12D-01 BMatP= 4.09D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.906D+00 0.944D-01 Coeff: 0.906D+00 0.944D-01 Gap= 0.185 Goal= None Shift= 0.000 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.00D-03 MaxDP=4.33D-02 DE= 9.97D-02 OVMax= 1.54D-01 Cycle 3 Pass 0 IDiag 1: E= -117.829241587273 Delta-E= -0.122077136290 Rises=F Damp=F DIIS: error= 6.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.829241587273 IErMin= 3 ErrMin= 6.03D-03 ErrMax= 6.03D-03 EMaxC= 1.00D+00 BMatC= 7.09D-03 BMatP= 4.09D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-01 0.112D+00 0.930D+00 Coeff: -0.428D-01 0.112D+00 0.930D+00 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=7.48D-04 MaxDP=9.99D-03 DE=-1.22D-01 OVMax= 2.95D-02 Cycle 4 Pass 0 IDiag 1: E= -117.831543547207 Delta-E= -0.002301959934 Rises=F Damp=F DIIS: error= 1.00D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.831543547207 IErMin= 4 ErrMin= 1.00D-03 ErrMax= 1.00D-03 EMaxC= 1.00D+00 BMatC= 3.22D-04 BMatP= 7.09D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-01 0.345D-01 0.311D+00 0.680D+00 Coeff: -0.251D-01 0.345D-01 0.311D+00 0.680D+00 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.72D-04 MaxDP=2.63D-03 DE=-2.30D-03 OVMax= 7.36D-03 Cycle 5 Pass 0 IDiag 1: E= -117.831668321507 Delta-E= -0.000124774301 Rises=F Damp=F DIIS: error= 3.85D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.831668321507 IErMin= 5 ErrMin= 3.85D-04 ErrMax= 3.85D-04 EMaxC= 1.00D+00 BMatC= 6.96D-05 BMatP= 3.22D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02 0.483D-02 0.432D-01 0.298D+00 0.660D+00 Coeff: -0.575D-02 0.483D-02 0.432D-01 0.298D+00 0.660D+00 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=2.67D-03 DE=-1.25D-04 OVMax= 7.19D-03 Cycle 6 Pass 0 IDiag 1: E= -117.831729481811 Delta-E= -0.000061160303 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.831729481811 IErMin= 6 ErrMin= 3.51D-04 ErrMax= 3.51D-04 EMaxC= 1.00D+00 BMatC= 1.76D-05 BMatP= 6.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-02-0.331D-02-0.375D-01-0.514D-01 0.641D-01 0.103D+01 Coeff: 0.195D-02-0.331D-02-0.375D-01-0.514D-01 0.641D-01 0.103D+01 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=3.36D-03 DE=-6.12D-05 OVMax= 1.05D-02 Cycle 7 Pass 0 IDiag 1: E= -117.831789901073 Delta-E= -0.000060419263 Rises=F Damp=F DIIS: error= 3.84D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.831789901073 IErMin= 6 ErrMin= 3.51D-04 ErrMax= 3.84D-04 EMaxC= 1.00D+00 BMatC= 1.62D-05 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-02-0.303D-02-0.333D-01-0.103D+00-0.117D+00 0.644D+00 Coeff-Com: 0.609D+00 Coeff: 0.250D-02-0.303D-02-0.333D-01-0.103D+00-0.117D+00 0.644D+00 Coeff: 0.609D+00 Gap= 0.187 Goal= None Shift= 0.000 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=2.66D-03 DE=-6.04D-05 OVMax= 8.19D-03 Cycle 8 Pass 0 IDiag 1: E= -117.831827732136 Delta-E= -0.000037831062 Rises=F Damp=F DIIS: error= 3.66D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.831827732136 IErMin= 6 ErrMin= 3.51D-04 ErrMax= 3.66D-04 EMaxC= 1.00D+00 BMatC= 1.47D-05 BMatP= 1.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-03 0.357D-02 0.401D-01-0.738D-01-0.440D+00-0.163D+01 Coeff-Com: 0.135D+01 0.175D+01 Coeff: -0.371D-03 0.357D-02 0.401D-01-0.738D-01-0.440D+00-0.163D+01 Coeff: 0.135D+01 0.175D+01 Gap= 0.186 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=4.78D-04 MaxDP=1.01D-02 DE=-3.78D-05 OVMax= 3.20D-02 Cycle 9 Pass 0 IDiag 1: E= -117.831957773592 Delta-E= -0.000130041456 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.831957773592 IErMin= 9 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D+00 BMatC= 3.13D-06 BMatP= 1.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-02 0.159D-02 0.218D-01 0.900D-01 0.139D+00-0.239D+00 Coeff-Com: -0.647D+00-0.278D+00 0.191D+01 Coeff: -0.210D-02 0.159D-02 0.218D-01 0.900D-01 0.139D+00-0.239D+00 Coeff: -0.647D+00-0.278D+00 0.191D+01 Gap= 0.186 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=4.69D-04 MaxDP=9.31D-03 DE=-1.30D-04 OVMax= 3.06D-02 Cycle 10 Pass 0 IDiag 1: E= -117.832011432464 Delta-E= -0.000053658872 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -117.832011432464 IErMin=10 ErrMin= 3.25D-05 ErrMax= 3.25D-05 EMaxC= 1.00D+00 BMatC= 4.24D-07 BMatP= 3.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-03-0.197D-03 0.303D-02 0.416D-01 0.901D-01 0.160D+00 Coeff-Com: -0.394D+00-0.344D+00 0.569D+00 0.875D+00 Coeff: -0.712D-03-0.197D-03 0.303D-02 0.416D-01 0.901D-01 0.160D+00 Coeff: -0.394D+00-0.344D+00 0.569D+00 0.875D+00 Gap= 0.186 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=2.03D-03 DE=-5.37D-05 OVMax= 6.81D-03 Cycle 11 Pass 0 IDiag 1: E= -117.832014136406 Delta-E= -0.000002703942 Rises=F Damp=F DIIS: error= 8.69D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -117.832014136406 IErMin=11 ErrMin= 8.69D-06 ErrMax= 8.69D-06 EMaxC= 1.00D+00 BMatC= 2.60D-08 BMatP= 4.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-04-0.159D-03-0.375D-03-0.392D-02-0.149D-01 0.168D-01 Coeff-Com: 0.391D-01 0.123D-01-0.140D+00-0.147D-02 0.109D+01 Coeff: 0.153D-04-0.159D-03-0.375D-03-0.392D-02-0.149D-01 0.168D-01 Coeff: 0.391D-01 0.123D-01-0.140D+00-0.147D-02 0.109D+01 Gap= 0.186 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=5.42D-04 DE=-2.70D-06 OVMax= 1.83D-03 Cycle 12 Pass 0 IDiag 1: E= -117.832014274183 Delta-E= -0.000000137778 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -117.832014274183 IErMin=12 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D+00 BMatC= 3.76D-10 BMatP= 2.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-04 0.874D-05-0.125D-04-0.124D-02-0.234D-02-0.517D-02 Coeff-Com: 0.906D-02 0.895D-02-0.111D-01-0.332D-01 0.763D-01 0.959D+00 Coeff: 0.108D-04 0.874D-05-0.125D-04-0.124D-02-0.234D-02-0.517D-02 Coeff: 0.906D-02 0.895D-02-0.111D-01-0.332D-01 0.763D-01 0.959D+00 Gap= 0.186 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=7.61D-07 MaxDP=1.36D-05 DE=-1.38D-07 OVMax= 4.69D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 13 Pass 1 IDiag 1: E= -117.832061839762 Delta-E= -0.000047565578 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.832061839762 IErMin= 1 ErrMin= 2.23D-05 ErrMax= 2.23D-05 EMaxC= 1.00D+00 BMatC= 8.57D-08 BMatP= 8.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.186 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=7.61D-07 MaxDP=1.36D-05 DE=-4.76D-05 OVMax= 6.79D-05 Cycle 14 Pass 1 IDiag 1: E= -117.832061871715 Delta-E= -0.000000031953 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.832061871715 IErMin= 2 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D+00 BMatC= 1.19D-09 BMatP= 8.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-01 0.102D+01 Coeff: -0.211D-01 0.102D+01 Gap= 0.186 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=6.16D-06 DE=-3.20D-08 OVMax= 8.00D-06 Cycle 15 Pass 1 IDiag 1: E= -117.832061871939 Delta-E= -0.000000000224 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.832061871939 IErMin= 3 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D+00 BMatC= 6.49D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.434D+00 0.586D+00 Coeff: -0.203D-01 0.434D+00 0.586D+00 Gap= 0.186 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=3.65D-06 DE=-2.24D-10 OVMax= 4.26D-06 Cycle 16 Pass 1 IDiag 1: E= -117.832061872094 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 4.69D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.832061872094 IErMin= 4 ErrMin= 4.69D-07 ErrMax= 4.69D-07 EMaxC= 1.00D+00 BMatC= 5.70D-11 BMatP= 6.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-02 0.120D+00 0.275D+00 0.612D+00 Coeff: -0.689D-02 0.120D+00 0.275D+00 0.612D+00 Gap= 0.186 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=9.04D-07 DE=-1.56D-10 OVMax= 2.77D-06 Cycle 17 Pass 1 IDiag 1: E= -117.832061872108 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.832061872108 IErMin= 5 ErrMin= 2.42D-07 ErrMax= 2.42D-07 EMaxC= 1.00D+00 BMatC= 9.27D-12 BMatP= 5.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.457D-01 0.130D+00 0.358D+00 0.469D+00 Coeff: -0.307D-02 0.457D-01 0.130D+00 0.358D+00 0.469D+00 Gap= 0.186 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=8.06D-07 DE=-1.32D-11 OVMax= 2.46D-06 Cycle 18 Pass 1 IDiag 1: E= -117.832061872109 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.832061872109 IErMin= 6 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D+00 BMatC= 5.49D-12 BMatP= 9.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-03-0.103D-02 0.200D-01 0.967D-01 0.418D+00 0.467D+00 Coeff: -0.392D-03-0.103D-02 0.200D-01 0.967D-01 0.418D+00 0.467D+00 Gap= 0.186 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=5.02D-07 DE=-1.39D-12 OVMax= 1.58D-06 Cycle 19 Pass 1 IDiag 1: E= -117.832061872112 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.52D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.832061872112 IErMin= 7 ErrMin= 4.52D-08 ErrMax= 4.52D-08 EMaxC= 1.00D+00 BMatC= 2.77D-13 BMatP= 5.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-03-0.296D-02-0.376D-02-0.637D-02 0.464D-01 0.921D-01 Coeff-Com: 0.875D+00 Coeff: 0.141D-03-0.296D-02-0.376D-02-0.637D-02 0.464D-01 0.921D-01 Coeff: 0.875D+00 Gap= 0.186 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=3.04D-07 DE=-2.61D-12 OVMax= 1.01D-06 Cycle 20 Pass 1 IDiag 1: E= -117.832061872112 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.89D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.832061872112 IErMin= 8 ErrMin= 3.89D-08 ErrMax= 3.89D-08 EMaxC= 1.00D+00 BMatC= 2.15D-13 BMatP= 2.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-04 0.422D-02-0.740D-02-0.508D-01-0.313D+00-0.397D+00 Coeff-Com: -0.978D+00 0.274D+01 Coeff: 0.423D-04 0.422D-02-0.740D-02-0.508D-01-0.313D+00-0.397D+00 Coeff: -0.978D+00 0.274D+01 Gap= 0.186 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=5.06D-08 MaxDP=9.85D-07 DE=-8.24D-13 OVMax= 3.30D-06 Cycle 21 Pass 1 IDiag 1: E= -117.832061872115 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.69D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.832061872115 IErMin= 9 ErrMin= 2.69D-08 ErrMax= 2.69D-08 EMaxC= 1.00D+00 BMatC= 1.24D-13 BMatP= 2.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-04 0.408D-02-0.184D-02-0.182D-01-0.181D+00-0.265D+00 Coeff-Com: -0.140D+01 0.121D+01 0.164D+01 Coeff: -0.587D-04 0.408D-02-0.184D-02-0.182D-01-0.181D+00-0.265D+00 Coeff: -0.140D+01 0.121D+01 0.164D+01 Gap= 0.186 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=7.24D-08 MaxDP=1.41D-06 DE=-2.13D-12 OVMax= 4.72D-06 Cycle 22 Pass 1 IDiag 1: E= -117.832061872116 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.06D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -117.832061872116 IErMin=10 ErrMin= 1.06D-08 ErrMax= 1.06D-08 EMaxC= 1.00D+00 BMatC= 3.84D-14 BMatP= 1.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.369D-03 0.549D-02 0.285D-01 0.117D+00 0.125D+00 Coeff-Com: -0.110D+00-0.109D+01 0.840D+00 0.109D+01 Coeff: -0.107D-03 0.369D-03 0.549D-02 0.285D-01 0.117D+00 0.125D+00 Coeff: -0.110D+00-0.109D+01 0.840D+00 0.109D+01 Gap= 0.186 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=8.96D-07 DE=-1.88D-12 OVMax= 3.00D-06 Cycle 23 Pass 1 IDiag 1: E= -117.832061872117 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.06D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -117.832061872117 IErMin=11 ErrMin= 2.06D-09 ErrMax= 2.06D-09 EMaxC= 1.00D+00 BMatC= 8.75D-16 BMatP= 3.84D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-04-0.542D-03-0.843D-03-0.341D-02-0.443D-02 0.309D-02 Coeff-Com: 0.180D+00 0.617D-01-0.313D+00-0.182D+00 0.126D+01 Coeff: 0.270D-04-0.542D-03-0.843D-03-0.341D-02-0.443D-02 0.309D-02 Coeff: 0.180D+00 0.617D-01-0.313D+00-0.182D+00 0.126D+01 Gap= 0.186 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=3.37D-09 MaxDP=6.64D-08 DE=-5.40D-13 OVMax= 2.16D-07 SCF Done: E(UB+HF-LYP) = -117.832061872 A.U. after 23 cycles Convg = 0.3374D-08 -V/T = 2.0097 S**2 = 0.0000 KE= 1.167055670201D+02 PE=-4.155627220248D+02 EE= 1.092006673519D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 16:50:15 2009, MaxMem= 157286400 cpu: 28.6 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Tue Mar 17 16:50:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 16:50:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 16:50:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 16:51:19 2009, MaxMem= 157286400 cpu: 57.5 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. 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. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.66D-15 Conv= 1.00D-12. Inverted reduced A of dimension 149 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 38.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 16:52:21 2009, MaxMem= 157286400 cpu: 59.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 16:52:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 16:52:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second 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 Tue Mar 17 16:53:23 2009, MaxMem= 157286400 cpu: 53.6 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 5.67806469D-04-1.14242415D-01-1.45731260D-04 Polarizability= 5.28385794D+01 2.56178965D-03 3.18218077D+01 1.83022112D-01-4.33577711D-03 3.11418214D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004003101 -0.006885030 -0.000183016 2 6 -0.036641146 0.036766163 -0.004749453 3 6 0.049392894 -0.015788287 0.005119471 4 1 -0.001927384 -0.001062538 -0.002494801 5 1 -0.000056006 -0.002151701 0.002430474 6 1 0.005963342 -0.002298846 0.001804690 7 1 0.002992763 -0.010689498 -0.001422920 8 1 -0.004830066 0.004282668 -0.001879958 9 1 -0.010891296 -0.002172931 0.001375513 ------------------------------------------------------------------- Cartesian Forces: Max 0.049392894 RMS 0.014728251 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.369323D+00 2 0.154865D+00 0.527102D+00 3 -0.337205D-01 0.202323D-01 0.639159D+00 4 -0.191454D+00 -0.951622D-01 -0.801878D-02 0.394751D+00 5 -0.783884D-01 -0.394711D-01 -0.768600D-02 0.210648D+00 0.182238D+00 6 -0.184944D-01 -0.129436D-01 -0.855658D-01 -0.328386D-01 0.120983D-01 7 -0.683346D-03 0.186838D-01 0.470039D-02 -0.176621D-01 -0.268695D-01 8 0.209215D-02 -0.231601D+00 0.781178D-02 0.330020D-01 -0.144505D-01 9 0.429741D-02 0.197198D-01 -0.848333D-01 0.151569D-02 -0.664011D-02 10 -0.526339D-01 -0.305991D-01 -0.424317D-01 -0.867707D-02 -0.133477D-01 11 -0.306067D-01 -0.119746D+00 -0.120556D+00 -0.128006D-02 0.318664D-03 12 -0.434718D-01 -0.124379D+00 -0.244131D+00 -0.812430D-03 -0.873847D-03 13 -0.833875D-01 -0.481787D-01 0.891003D-01 -0.163964D-01 -0.117694D-01 14 -0.481896D-01 -0.952794D-01 0.950591D-01 -0.189115D-02 0.221100D-03 15 0.920108D-01 0.977101D-01 -0.237780D+00 -0.452240D-02 -0.263742D-02 16 -0.115647D-01 -0.902346D-02 -0.225975D-01 -0.558968D-01 -0.287929D-01 17 0.720266D-02 -0.760539D-02 -0.149993D-01 -0.463292D-01 -0.553702D-01 18 0.112685D-02 -0.244005D-02 0.145746D-03 -0.639166D-01 -0.822020D-01 19 -0.116977D-01 -0.599645D-02 0.157665D-01 -0.107343D+00 -0.697636D-01 20 0.547751D-02 -0.101301D-01 0.146608D-01 -0.951343D-01 -0.720506D-01 21 -0.330043D-02 -0.104742D-02 0.634130D-02 0.107863D+00 0.876753D-01 22 -0.774703D-02 0.911727D-02 0.318029D-02 0.379188D-02 0.582069D-02 23 -0.747323D-02 -0.120267D-01 0.266100D-01 -0.206843D-02 -0.316681D-03 24 0.243266D-02 -0.411153D-05 0.756459D-03 0.243467D-02 -0.938150D-03 25 -0.101548D-01 0.629390D-02 -0.597894D-02 -0.111328D-02 0.124626D-01 26 -0.497929D-02 -0.112427D-01 -0.211332D-01 -0.178487D-02 -0.111910D-02 27 -0.880554D-03 0.315191D-02 0.590755D-02 -0.170465D-02 0.120396D-02 6 7 8 9 10 6 0.617133D+00 7 0.605524D-02 0.564578D-01 8 0.206638D-02 0.382257D-01 0.521400D+00 9 -0.161468D-01 -0.326002D-01 0.224626D-01 0.617042D+00 10 -0.289284D-01 0.216554D-02 0.734330D-02 0.129527D-01 0.595124D-01 11 0.476485D-04 -0.191905D-02 -0.181700D-01 -0.243725D-01 0.317099D-01 12 -0.184841D-02 0.222926D-03 0.486131D-02 0.413634D-02 0.499166D-01 13 0.270789D-01 0.454464D-02 0.561285D-02 -0.129940D-01 0.264280D-02 14 -0.580250D-03 -0.704357D-02 -0.132346D-01 0.254161D-01 0.705602D-02 15 0.435657D-02 0.347433D-03 0.943784D-03 -0.146713D-02 0.953313D-02 16 -0.518671D-01 -0.918907D-03 -0.440721D-02 -0.522549D-02 -0.443588D-02 17 -0.100892D+00 0.320876D-02 0.434120D-02 0.927768D-02 -0.460066D-02 18 -0.298896D+00 0.200379D-02 -0.168556D-02 -0.379046D-03 -0.261384D-03 19 0.102096D+00 -0.548096D-02 -0.408884D-02 0.455283D-02 0.755939D-03 20 0.101277D+00 0.103821D-01 0.329638D-02 -0.567806D-02 0.783687D-03 21 -0.217621D+00 -0.168872D-02 0.101189D-02 -0.965959D-03 0.899399D-03 22 -0.104831D-01 -0.267016D-01 -0.334482D-01 0.696503D-01 -0.187534D-04 23 0.437026D-03 -0.154204D-01 -0.900364D-01 0.960280D-01 -0.791602D-03 24 -0.514190D-03 0.478304D-01 0.980440D-01 -0.293449D+00 -0.738291D-03 25 0.738121D-02 -0.117210D-01 -0.443319D-01 -0.421493D-01 0.688990D-03 26 -0.151026D-02 -0.192479D-01 -0.161545D+00 -0.136214D+00 0.244616D-02 27 -0.897958D-03 -0.268713D-01 -0.135516D+00 -0.223938D+00 -0.942008D-03 11 12 13 14 15 11 0.132960D+00 12 0.132310D+00 0.254899D+00 13 0.343309D-02 -0.531867D-02 0.944775D-01 14 0.805514D-02 -0.129606D-01 0.516398D-01 0.104743D+00 15 0.112032D-01 -0.174462D-01 -0.960858D-01 -0.107035D+00 0.247985D+00 16 0.316220D-03 -0.504471D-03 0.108675D-02 -0.235978D-03 -0.849266D-05 17 0.132876D-04 -0.433865D-03 0.968491D-03 0.489926D-04 0.245898D-03 18 0.156890D-03 0.150972D-02 -0.605468D-03 0.486331D-03 0.884964D-03 19 0.129704D-03 -0.204573D-03 -0.353578D-02 0.296338D-03 -0.115712D-02 20 -0.495749D-04 0.137354D-03 -0.430351D-02 -0.262794D-03 -0.109709D-02 21 -0.455210D-03 0.746210D-03 -0.176429D-02 0.204212D-03 0.119862D-02 22 0.399116D-03 -0.229124D-03 0.828742D-03 -0.191422D-02 0.107355D-03 23 0.116296D-02 -0.105198D-03 0.299806D-02 -0.526116D-02 0.545511D-03 24 0.329681D-03 0.879965D-03 -0.204746D-03 -0.186553D-05 0.152439D-02 25 -0.218224D-02 0.401615D-03 -0.260815D-03 0.282385D-03 -0.224869D-03 26 -0.454506D-02 0.144360D-02 -0.400675D-03 0.969468D-03 0.121208D-03 27 0.133559D-02 0.125445D-02 0.793816D-03 -0.587875D-03 0.743540D-03 16 17 18 19 20 16 0.654599D-01 17 0.354672D-01 0.571444D-01 18 0.673225D-01 0.945688D-01 0.310490D+00 19 0.719480D-02 0.218469D-02 -0.565063D-02 0.120731D+00 20 0.564267D-02 0.104277D-02 -0.927769D-02 0.761695D-01 0.775785D-01 21 0.137746D-01 0.115048D-01 -0.144688D-01 -0.115102D+00 -0.994971D-01 22 -0.807053D-03 0.152892D-02 -0.102481D-03 -0.253423D-03 0.325344D-03 23 0.295259D-03 0.117408D-03 0.100074D-03 0.668441D-03 0.407547D-03 24 -0.146904D-03 0.655411D-04 0.240643D-03 -0.216862D-03 -0.208762D-03 25 -0.118038D-03 0.369061D-03 0.833926D-04 -0.371664D-03 0.657086D-03 26 0.738155D-03 0.267536D-03 0.293258D-03 0.400244D-03 0.167943D-03 27 -0.747103D-03 0.662770D-03 0.472239D-03 -0.846302D-04 -0.316583D-03 21 22 23 24 25 21 0.224487D+00 22 -0.938531D-03 0.317698D-01 23 0.373238D-03 0.201305D-01 0.966976D-01 24 0.462972D-03 -0.573179D-01 -0.106973D+00 0.304756D+00 25 0.256692D-03 -0.862596D-03 0.166137D-02 0.592692D-02 0.239132D-01 26 0.230238D-03 -0.195949D-02 0.925539D-02 0.968646D-02 0.247877D-01 27 -0.180519D-03 -0.386690D-02 -0.170159D-01 -0.146577D-01 0.343033D-01 26 27 26 0.167792D+00 27 0.147082D+00 0.231296D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.302871D+00 2 0.239860D-01 0.303598D+00 3 0.570526D-02 0.386150D-02 0.351544D+00 4 0.383747D-02 0.569065D-02 0.220768D-02 0.351414D+00 5 0.144311D-02 -0.126470D-02 -0.451754D-03 0.527386D-03 0.360872D+00 6 0.543870D-03 -0.172643D-02 0.260067D-03 -0.592546D-03 0.214080D-03 7 -0.126725D-02 0.143379D-02 0.528522D-03 -0.451449D-03 -0.588129D-04 8 -0.172401D-02 0.558029D-03 -0.592354D-03 0.259211D-03 0.719073D-03 9 0.926029D-02 0.928447D-02 -0.407181D-02 -0.407166D-02 -0.717336D-02 10 0.731034D-02 -0.818842D-02 0.243160D-02 -0.268508D-02 0.447765D-02 11 0.865434D-02 -0.778907D-02 -0.270772D-02 0.200036D-02 0.764972D-03 12 -0.775107D-02 0.872183D-02 0.200224D-02 -0.271843D-02 0.229272D-02 13 -0.821147D-02 0.723350D-02 -0.268106D-02 0.244080D-02 0.560675D-03 14 -0.624515D-02 -0.625423D-02 0.348651D-02 0.348745D-02 -0.140903D-02 15 0.239619D-01 -0.248340D-02 0.253076D-02 -0.165542D-02 0.379336D-02 16 0.204237D-01 -0.616516D-03 -0.155522D-02 0.214453D-02 -0.765367D-02 17 -0.236042D-01 0.391792D-03 -0.970657D-03 -0.543177D-03 0.586898D-02 18 -0.243172D-02 0.240454D-01 -0.166026D-02 0.253130D-02 0.168514D-03 19 -0.648196D-03 0.204369D-01 0.215144D-02 -0.155310D-02 -0.862041D-05 20 0.378260D-03 -0.236048D-01 -0.544179D-03 -0.971357D-03 -0.212829D-03 21 0.107886D-01 -0.280598D-02 -0.266688D-02 0.253027D-02 0.128860D-02 22 -0.128259D-01 0.128758D-02 -0.240440D-02 0.289429D-02 -0.422470D-02 23 0.805032D-02 0.100742D-01 -0.201456D-02 -0.301487D-02 0.109342D-02 24 -0.155642D-01 0.141678D-01 -0.175209D-02 -0.265085D-02 -0.441988D-02 25 0.139380D-01 -0.138050D-01 0.271497D-02 0.139560D-02 0.392519D-02 26 -0.967653D-02 -0.971143D-02 0.297744D-02 0.175962D-02 -0.158811D-02 27 -0.273181D-02 0.108323D-01 0.252875D-02 -0.266414D-02 0.137110D-02 28 0.134026D-02 -0.127954D-01 0.289259D-02 -0.240393D-02 0.152754D-02 29 -0.138051D-01 0.139503D-01 0.140260D-02 0.271420D-02 -0.606665D-03 30 -0.973301D-02 -0.967739D-02 0.176645D-02 0.297442D-02 -0.450232D-03 31 0.100705D-01 0.806956D-02 -0.301684D-02 -0.201495D-02 -0.124972D-02 32 0.141426D-01 -0.155582D-01 -0.265300D-02 -0.175473D-02 -0.109329D-02 6 7 8 9 10 6 0.354735D+00 7 0.723020D-03 0.360981D+00 8 0.141338D-04 0.239229D-03 0.354996D+00 9 -0.807344D-02 -0.720313D-02 -0.806222D-02 0.122142D+00 10 0.838414D-03 0.561944D-03 0.208235D-02 -0.394681D-01 0.474017D-01 11 0.494590D-02 0.230604D-02 0.131428D-02 -0.358085D-01 -0.653789D-02 12 0.130873D-02 0.764422D-03 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-0.433171D-03 -0.168558D-04 -0.774291D-03 21 -0.605600D-02 -0.239126D-01 0.196430D-01 0.142103D-02 0.123337D-01 22 0.140247D-02 -0.162529D-01 0.249497D-01 -0.244960D-02 0.330190D-02 23 -0.684211D-02 0.830277D-02 -0.406050D-02 -0.240191D-02 0.579554D-02 24 0.616359D-03 0.159625D-01 0.124612D-02 -0.627254D-02 -0.323623D-02 25 0.670034D-02 -0.270130D-02 -0.134892D-01 0.586544D-02 0.509064D-02 26 0.141588D-01 0.495843D-02 -0.818254D-02 0.199481D-02 -0.394113D-02 27 -0.239194D-01 -0.605117D-02 0.120841D-02 0.139937D-02 0.431352D-02 28 -0.162343D-01 0.138430D-02 0.772775D-02 -0.247111D-02 0.383138D-02 29 -0.269441D-02 0.668983D-02 0.911711D-03 0.587023D-02 -0.289355D-02 30 0.499064D-02 0.141253D-01 0.743105D-02 0.199974D-02 -0.337569D-02 31 0.824633D-02 -0.683083D-02 -0.139096D-01 -0.237697D-02 0.220665D-03 32 0.159314D-01 0.604642D-03 -0.739022D-02 -0.624745D-02 -0.261475D-03 16 17 18 19 20 16 0.923398D-01 17 -0.394616D-01 0.667460D-01 18 0.182275D-02 -0.784571D-03 0.978433D-01 19 -0.441030D-04 -0.975773D-03 -0.350218D-01 0.924282D-01 20 -0.982056D-03 0.115103D-02 -0.474473D-01 -0.395125D-01 0.667595D-01 21 -0.158225D-02 -0.364221D-02 0.430984D-02 -0.281063D-02 -0.851087D-03 22 -0.119527D-01 0.313651D-02 0.382043D-02 -0.371259D-02 -0.340172D-03 23 0.683533D-02 -0.355666D-02 0.242389D-03 0.543494D-02 -0.239699D-02 24 -0.353508D-02 0.322205D-02 -0.247026D-03 0.453298D-02 -0.188607D-02 25 0.231982D-02 -0.325913D-02 -0.290107D-02 -0.864672D-03 0.177621D-02 26 -0.805059D-02 0.351958D-02 -0.339048D-02 -0.176664D-02 0.228712D-02 27 -0.280732D-02 -0.858232D-03 0.123926D-01 -0.160592D-02 -0.364449D-02 28 -0.371577D-02 -0.345315D-03 0.329331D-02 -0.119622D-01 0.312378D-02 29 -0.859101D-03 0.177471D-02 0.511074D-02 0.231644D-02 -0.325241D-02 30 -0.176755D-02 0.228763D-02 -0.398857D-02 -0.803984D-02 0.351586D-02 31 0.544546D-02 -0.239737D-02 0.585381D-02 0.681833D-02 -0.355419D-02 32 0.453701D-02 -0.188446D-02 -0.324549D-02 -0.353795D-02 0.321408D-02 21 22 23 24 25 21 0.261085D-01 22 0.161317D-01 0.232033D-01 23 0.389048D-02 -0.884664D-02 0.217615D-01 24 -0.608639D-02 -0.177499D-02 0.902437D-02 0.133358D-01 25 0.138122D-02 -0.391494D-02 -0.955569D-03 -0.625173D-02 0.146153D-01 26 -0.859564D-02 0.315671D-02 -0.136927D-01 -0.194033D-02 0.931913D-02 27 -0.440878D-03 -0.128095D-02 0.654341D-03 -0.185730D-03 -0.157881D-02 28 -0.128047D-02 -0.957562D-03 -0.341861D-02 -0.309570D-02 0.883360D-03 29 -0.157289D-02 0.884130D-03 0.398793D-02 0.644494D-02 -0.259953D-02 30 -0.241248D-02 0.120752D-02 -0.850259D-04 0.353497D-02 -0.137356D-03 31 0.652799D-03 -0.342236D-02 0.340867D-02 -0.666492D-03 0.397843D-02 32 -0.186792D-03 -0.309898D-02 -0.664281D-03 -0.357647D-02 0.644060D-02 26 27 28 29 30 26 0.210715D-01 27 -0.241888D-02 0.261135D-01 28 0.120627D-02 0.161248D-01 0.232135D-01 29 -0.142511D-03 0.136728D-02 -0.394264D-02 0.146309D-01 30 0.348264D-02 -0.862140D-02 0.314603D-02 0.932096D-02 0.210884D-01 31 -0.967358D-04 0.391620D-02 -0.883822D-02 -0.950048D-03 -0.137045D-01 32 0.352841D-02 -0.607248D-02 -0.174955D-02 -0.625996D-02 -0.193704D-02 31 32 31 0.217658D-01 32 0.901135D-02 0.133343D-01 Leave Link 716 at Tue Mar 17 16:53:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046859565 RMS 0.012014437 Search for a local minimum. Step number 25 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00501 0.00816 0.01844 0.01887 0.04565 Eigenvalues --- 0.06617 0.07345 0.08936 0.11193 0.11213 Eigenvalues --- 0.13384 0.15460 0.20939 0.30026 0.33673 Eigenvalues --- 0.34982 0.35563 0.35585 0.35855 0.36187 Eigenvalues --- 0.363271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.06714509D-02. Quintic linear search produced a step of -0.13573. Iteration 1 RMS(Cart)= 0.09337481 RMS(Int)= 0.04495452 Iteration 2 RMS(Cart)= 0.08269099 RMS(Int)= 0.01055249 Iteration 3 RMS(Cart)= 0.00288142 RMS(Int)= 0.01036444 Iteration 4 RMS(Cart)= 0.00000362 RMS(Int)= 0.01036444 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.01036444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83248 -0.02106 -0.00020 -0.07444 -0.07464 2.75784 R2 2.83165 -0.02080 -0.00018 -0.07338 -0.07356 2.75809 R3 2.06575 0.00300 0.00113 0.00160 0.00272 2.06847 R4 2.06590 0.00293 0.00112 0.00146 0.00258 2.06848 R5 2.06487 0.00230 0.00001 -0.01136 -0.01135 2.05352 R6 2.07257 -0.00218 -0.00030 -0.02308 -0.02338 2.04919 R7 2.06476 0.00235 0.00000 -0.01126 -0.01126 2.05350 R8 2.07232 -0.00205 -0.00029 -0.02282 -0.02311 2.04921 A1 1.53595 -0.04686 0.01490 -0.37057 -0.35321 1.18274 A2 2.00550 0.01107 -0.00304 0.05199 0.04932 2.05482 A3 1.98455 0.01379 -0.00195 0.09367 0.08462 2.06916 A4 1.98383 0.01384 -0.00191 0.09412 0.08532 2.06915 A5 2.00671 0.01099 -0.00308 0.05094 0.04817 2.05489 A6 1.92284 -0.00681 -0.00275 0.02491 0.01020 1.93304 A7 1.99886 0.00813 0.00438 0.09809 0.08013 2.07899 A8 2.09849 0.00085 0.00228 0.06947 0.04949 2.14798 A9 2.00229 -0.00225 0.00358 0.04011 0.02054 2.02283 A10 1.99880 0.00816 0.00436 0.09834 0.08033 2.07912 A11 2.09875 0.00081 0.00228 0.06921 0.04920 2.14796 A12 2.00096 -0.00219 0.00380 0.04079 0.02141 2.02236 D1 1.38115 0.00229 -0.01965 0.10636 0.08592 1.46706 D2 -1.11365 -0.00747 -0.03945 -0.23090 -0.27469 -1.38834 D3 -2.89047 -0.00354 -0.01490 0.03674 0.02251 -2.86796 D4 0.89792 -0.01330 -0.03470 -0.30052 -0.33809 0.55983 D5 -0.65208 0.00982 -0.02311 0.20850 0.19082 -0.46126 D6 3.13631 0.00007 -0.04291 -0.12877 -0.16978 2.96653 D7 1.37839 0.00244 -0.01923 0.10789 0.08773 1.46612 D8 -1.11415 -0.00738 -0.03944 -0.22960 -0.27354 -1.38769 D9 -0.65338 0.00984 -0.02272 0.20846 0.19124 -0.46214 D10 3.13727 0.00001 -0.04294 -0.12903 -0.17003 2.96723 D11 -2.89221 -0.00352 -0.01451 0.03703 0.02331 -2.86890 D12 0.89843 -0.01335 -0.03472 -0.30046 -0.33796 0.56047 Item Value Threshold Converged? Maximum Force 0.046860 0.000450 NO RMS Force 0.012014 0.000300 NO Maximum Displacement 0.419178 0.001800 NO RMS Displacement 0.169858 0.001200 NO Predicted change in Energy=-3.514193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 16:53:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224655 -0.360831 -0.002565 2 6 0 1.093765 0.250518 0.130976 3 6 0 -0.277309 1.093966 -0.107410 4 1 0 -0.421038 -0.957430 -0.899016 5 1 0 -0.677979 -0.824775 0.879127 6 1 0 1.407594 0.623878 1.102045 7 1 0 1.678111 0.588246 -0.717770 8 1 0 -0.074406 1.562805 -1.066504 9 1 0 -0.251821 1.750669 0.755149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459387 0.000000 3 C 1.459519 1.627291 0.000000 4 H 1.094588 2.194231 2.203525 0.000000 5 H 1.094591 2.203420 2.194392 1.801502 0.000000 6 H 2.203191 1.086675 2.126654 3.138260 2.549098 7 H 2.243387 1.084385 2.109967 2.613120 3.177715 8 H 2.203387 2.126189 1.086665 2.549469 3.138521 9 H 2.243501 2.109656 1.084397 3.177845 2.613406 6 7 8 9 6 H 0.000000 7 H 1.840157 0.000000 8 H 2.789357 2.035362 0.000000 9 H 2.035596 2.691720 1.839888 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845692 -0.000622 -0.000023 2 6 0 -0.365283 0.813729 -0.013492 3 6 0 -0.366541 -0.813337 0.013506 4 1 0 1.467555 -0.003607 -0.900800 5 1 0 1.467650 0.001523 0.900695 6 1 0 -0.858879 1.042900 0.927096 7 1 0 -0.948332 0.992284 -0.910188 8 1 0 -0.861101 -1.041139 -0.926896 9 1 0 -0.950103 -0.990580 0.910143 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6499714 20.1381685 12.7982260 Leave Link 202 at Tue Mar 17 16:53:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.0641034809 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 Tue Mar 17 16:53:30 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= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 16:53:31 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 16:53:33 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.928613727207 Leave Link 401 at Tue Mar 17 16:53:35 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. Integral symmetry usage will be decided dynamically. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950264. IEnd= 111710 IEndB= 111710 NGot= 157286400 MDV= 149071667 LenX= 149071667 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= -112.434792599349 DIIS: error= 1.25D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -112.434792599349 IErMin= 1 ErrMin= 1.25D-01 ErrMax= 1.25D-01 EMaxC= 1.00D-01 BMatC= 4.04D+00 BMatP= 4.04D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.22D-02 MaxDP=7.70D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.702247329068 Delta-E= -5.267454729719 Rises=F Damp=F DIIS: error= 4.29D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.702247329068 IErMin= 2 ErrMin= 4.29D-02 ErrMax= 4.29D-02 EMaxC= 1.00D-01 BMatC= 5.44D-01 BMatP= 4.04D+00 IDIUse=3 WtCom= 5.71D-01 WtEn= 4.29D-01 Coeff-Com: 0.117D+00 0.883D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.666D-01 0.933D+00 Gap= 0.339 Goal= None Shift= 0.000 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=1.02D-02 MaxDP=1.40D-01 DE=-5.27D+00 OVMax= 1.91D-01 Cycle 3 Pass 0 IDiag 1: E= -117.631896949273 Delta-E= 0.070350379795 Rises=F Damp=F DIIS: error= 5.27D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.702247329068 IErMin= 2 ErrMin= 4.29D-02 ErrMax= 5.27D-02 EMaxC= 1.00D-01 BMatC= 8.41D-01 BMatP= 5.44D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.586D+00 0.414D+00 Coeff: 0.000D+00 0.586D+00 0.414D+00 Gap= 0.293 Goal= None Shift= 0.000 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=5.49D-03 MaxDP=6.29D-02 DE= 7.04D-02 OVMax= 9.81D-02 Cycle 4 Pass 0 IDiag 1: E= -117.860064587330 Delta-E= -0.228167638057 Rises=F Damp=F DIIS: error= 3.96D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.860064587330 IErMin= 4 ErrMin= 3.96D-03 ErrMax= 3.96D-03 EMaxC= 1.00D-01 BMatC= 3.87D-03 BMatP= 5.44D-01 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.96D-02 Coeff-Com: -0.915D-03 0.109D+00 0.369D-01 0.855D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.878D-03 0.105D+00 0.355D-01 0.860D+00 Gap= 0.306 Goal= None Shift= 0.000 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=4.27D-04 MaxDP=7.52D-03 DE=-2.28D-01 OVMax= 9.75D-03 Cycle 5 Pass 0 IDiag 1: E= -117.861035820917 Delta-E= -0.000971233587 Rises=F Damp=F DIIS: error= 7.84D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.861035820917 IErMin= 5 ErrMin= 7.84D-04 ErrMax= 7.84D-04 EMaxC= 1.00D-01 BMatC= 3.10D-04 BMatP= 3.87D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.84D-03 Coeff-Com: -0.270D-03 0.274D-01 0.108D-02 0.359D+00 0.613D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.268D-03 0.272D-01 0.108D-02 0.356D+00 0.616D+00 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=3.04D-03 DE=-9.71D-04 OVMax= 5.35D-03 Cycle 6 Pass 0 IDiag 1: E= -117.861095878778 Delta-E= -0.000060057861 Rises=F Damp=F DIIS: error= 4.74D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.861095878778 IErMin= 6 ErrMin= 4.74D-04 ErrMax= 4.74D-04 EMaxC= 1.00D-01 BMatC= 7.65D-05 BMatP= 3.10D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.74D-03 Coeff-Com: 0.371D-04 0.171D-02-0.423D-02 0.911D-01 0.355D+00 0.556D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.203D+00 0.797D+00 Coeff: 0.369D-04 0.170D-02-0.421D-02 0.906D-01 0.355D+00 0.557D+00 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.38D-05 MaxDP=1.14D-03 DE=-6.01D-05 OVMax= 2.26D-03 Cycle 7 Pass 0 IDiag 1: E= -117.861115096697 Delta-E= -0.000019217918 Rises=F Damp=F DIIS: error= 7.27D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.861115096697 IErMin= 7 ErrMin= 7.27D-05 ErrMax= 7.27D-05 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 7.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04 0.345D-03-0.236D-02 0.406D-01 0.179D+00 0.309D+00 Coeff-Com: 0.473D+00 Coeff: 0.168D-04 0.345D-03-0.236D-02 0.406D-01 0.179D+00 0.309D+00 Coeff: 0.473D+00 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.84D-06 MaxDP=2.00D-04 DE=-1.92D-05 OVMax= 3.30D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -117.861124390926 Delta-E= -0.000009294229 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.861124390926 IErMin= 1 ErrMin= 1.75D-05 ErrMax= 1.75D-05 EMaxC= 1.00D-01 BMatC= 9.28D-08 BMatP= 9.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.84D-06 MaxDP=2.00D-04 DE=-9.29D-06 OVMax= 7.73D-05 Cycle 9 Pass 1 IDiag 1: E= -117.861124403834 Delta-E= -0.000000012908 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.861124403834 IErMin= 2 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 5.17D-08 BMatP= 9.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D+00 0.595D+00 Coeff: 0.405D+00 0.595D+00 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=3.28D-05 DE=-1.29D-08 OVMax= 4.75D-05 Cycle 10 Pass 1 IDiag 1: E= -117.861124414785 Delta-E= -0.000000010951 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.861124414785 IErMin= 3 ErrMin= 4.07D-06 ErrMax= 4.07D-06 EMaxC= 1.00D-01 BMatC= 9.34D-09 BMatP= 5.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-02 0.293D+00 0.711D+00 Coeff: -0.333D-02 0.293D+00 0.711D+00 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=6.34D-07 MaxDP=1.11D-05 DE=-1.10D-08 OVMax= 2.35D-05 Cycle 11 Pass 1 IDiag 1: E= -117.861124416996 Delta-E= -0.000000002211 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.861124416996 IErMin= 4 ErrMin= 1.54D-06 ErrMax= 1.54D-06 EMaxC= 1.00D-01 BMatC= 7.93D-10 BMatP= 9.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-01 0.151D+00 0.410D+00 0.454D+00 Coeff: -0.143D-01 0.151D+00 0.410D+00 0.454D+00 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=3.46D-06 DE=-2.21D-09 OVMax= 7.09D-06 Cycle 12 Pass 1 IDiag 1: E= -117.861124417202 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.861124417202 IErMin= 5 ErrMin= 2.29D-07 ErrMax= 2.29D-07 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 7.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-02 0.376D-01 0.110D+00 0.186D+00 0.672D+00 Coeff: -0.569D-02 0.376D-01 0.110D+00 0.186D+00 0.672D+00 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=3.96D-07 DE=-2.06D-10 OVMax= 8.00D-07 Cycle 13 Pass 1 IDiag 1: E= -117.861124417206 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.21D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.861124417206 IErMin= 6 ErrMin= 2.21D-08 ErrMax= 2.21D-08 EMaxC= 1.00D-01 BMatC= 1.12D-13 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-03 0.106D-02 0.517D-02 0.165D-01 0.908D-01 0.887D+00 Coeff: -0.423D-03 0.106D-02 0.517D-02 0.165D-01 0.908D-01 0.887D+00 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=3.77D-08 DE=-3.98D-12 OVMax= 7.27D-08 SCF Done: E(UB+HF-LYP) = -117.861124417 A.U. after 13 cycles Convg = 0.3349D-08 -V/T = 2.0075 S**2 = 0.0000 KE= 1.169780120892D+02 PE=-4.242786606387D+02 EE= 1.133754206514D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 16:53:53 2009, MaxMem= 157286400 cpu: 16.1 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Tue Mar 17 16:53:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 16:53:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 16:54:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 16:55:03 2009, MaxMem= 157286400 cpu: 60.5 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. 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. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 11 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 149 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 16:56:03 2009, MaxMem= 157286400 cpu: 56.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 16:56:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 16:56:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second 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 Tue Mar 17 16:57:01 2009, MaxMem= 157286400 cpu: 52.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.02357638D-01 5.95538435D-04 1.00284837D-05 Polarizability= 3.19270425D+01 2.32733311D-03 3.46589604D+01 5.19640903D-04 1.33145581D-01 2.98233375D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018265571 -0.029769022 -0.000435717 2 6 0.000381644 0.035849812 0.003399375 3 6 0.031875648 0.016653194 -0.002622867 4 1 -0.000970194 0.002484525 -0.001441353 5 1 0.002625916 0.000249007 0.001475742 6 1 0.012608186 -0.014360982 0.003747565 7 1 0.013376324 -0.019093412 -0.001733653 8 1 -0.018506376 0.004777716 -0.003917907 9 1 -0.023125577 0.003209161 0.001528815 ------------------------------------------------------------------- Cartesian Forces: Max 0.035849812 RMS 0.014516080 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.400621D+00 2 0.202560D+00 0.605473D+00 3 -0.443658D-01 0.287347D-01 0.619774D+00 4 -0.244784D+00 -0.144509D+00 -0.129555D-01 0.535421D+00 5 -0.108669D+00 -0.520653D-01 -0.149066D-01 0.212452D+00 0.220153D+00 6 -0.171500D-01 -0.205142D-01 -0.781441D-01 -0.354733D-01 0.402586D-01 7 0.104276D-01 0.210493D-01 0.893522D-02 -0.676839D-01 -0.174431D-01 8 -0.147349D-01 -0.308021D+00 0.134567D-01 0.658901D-01 -0.431171D-01 9 0.113011D-01 0.201762D-01 -0.771406D-01 -0.669228D-02 -0.328389D-02 10 -0.487862D-01 -0.267562D-01 -0.366154D-01 -0.629410D-02 -0.144414D-01 11 -0.275768D-01 -0.121995D+00 -0.121820D+00 -0.228840D-02 -0.178533D-02 12 -0.390195D-01 -0.125813D+00 -0.244443D+00 0.112472D-02 -0.417238D-03 13 -0.872312D-01 -0.490174D-01 0.928594D-01 -0.125148D-01 -0.992950D-02 14 -0.482005D-01 -0.895654D-01 0.904862D-01 -0.169649D-02 -0.183720D-02 15 0.953478D-01 0.944289D-01 -0.238427D+00 -0.476100D-02 -0.303959D-02 16 -0.750174D-02 -0.110540D-02 -0.153556D-01 -0.612006D-01 -0.414737D-01 17 -0.564564D-03 -0.928928D-02 -0.217828D-01 -0.544115D-01 -0.582539D-01 18 0.278309D-02 0.177887D-02 0.385492D-02 -0.744213D-01 -0.904964D-01 19 -0.779495D-02 0.261954D-02 0.980058D-02 -0.119886D+00 -0.654037D-01 20 -0.446322D-02 -0.740023D-02 0.210820D-01 -0.804663D-01 -0.485256D-01 21 -0.616152D-02 -0.733262D-03 0.528574D-02 0.135128D+00 0.666020D-01 22 -0.840770D-02 -0.114402D-02 0.122492D-01 -0.851440D-02 0.192752D-01 23 -0.177657D-02 -0.893974D-02 0.232781D-01 0.128167D-02 -0.601547D-02 24 -0.514579D-03 -0.356319D-02 0.441650D-02 0.152655D-03 0.388516D-02 25 -0.654285D-02 -0.369585D-02 -0.145522D-01 -0.145427D-01 0.256333D-01 26 0.342554D-02 -0.819684D-02 -0.185283D-01 0.374885D-02 -0.855353D-02 27 -0.222058D-02 0.550531D-02 0.482363D-02 -0.210193D-02 0.139797D-02 6 7 8 9 10 6 0.665111D+00 7 -0.780656D-03 0.114568D+00 8 0.826180D-02 -0.152018D-02 0.641588D+00 9 -0.427883D-01 -0.589560D-01 0.128365D-01 0.664096D+00 10 -0.294876D-01 0.484041D-03 0.467042D-02 0.140401D-01 0.526489D-01 11 0.887250D-03 -0.291956D-02 -0.146396D-01 -0.242211D-01 0.317367D-01 12 -0.220010D-02 0.420393D-03 0.526956D-02 0.546730D-02 0.423236D-01 13 0.275420D-01 0.421773D-02 0.328362D-02 -0.140456D-01 0.265294D-02 14 -0.167703D-02 -0.949660D-02 -0.126300D-01 0.255361D-01 0.696862D-02 15 0.566026D-02 0.769320D-03 -0.985378D-03 -0.186040D-02 0.974327D-02 16 -0.628359D-01 -0.145856D-01 -0.159469D-02 -0.162766D-01 -0.236013D-02 17 -0.101683D+00 0.158741D-01 -0.216661D-04 0.186965D-01 -0.568912D-02 18 -0.295593D+00 -0.317581D-02 -0.181333D-02 -0.500036D-02 0.781024D-03 19 0.125258D+00 -0.217799D-01 -0.143932D-03 0.119298D-01 0.760337D-03 20 0.736649D-01 0.221925D-01 -0.119797D-02 -0.121997D-01 0.197955D-02 21 -0.246779D+00 -0.202151D-02 0.121620D-02 -0.247668D-03 0.758655D-03 22 -0.237080D-01 -0.214905D-01 -0.362228D-01 0.649436D-01 0.249040D-03 23 0.602819D-02 -0.228940D-01 -0.103732D+00 0.105781D+00 -0.126440D-02 24 -0.511526D-02 0.499560D-01 0.110850D+00 -0.289783D+00 -0.884499D-03 25 0.166357D-01 -0.415751D-02 -0.196276D-01 -0.624422D-02 0.645103D-03 26 -0.522661D-02 -0.484247D-02 -0.158229D+00 -0.143322D+00 0.279587D-02 27 -0.151664D-03 0.485295D-02 -0.149092D+00 -0.252743D+00 -0.659265D-03 11 12 13 14 15 11 0.132178D+00 12 0.132904D+00 0.254927D+00 13 0.292286D-02 -0.496807D-02 0.925644D-01 14 0.776442D-02 -0.130259D-01 0.540734D-01 0.987526D-01 15 0.108922D-01 -0.176572D-01 -0.100109D+00 -0.100553D+00 0.248431D+00 16 0.133271D-02 -0.342894D-03 0.104975D-02 -0.864791D-03 -0.245855D-03 17 -0.505071D-03 -0.221668D-03 0.193423D-02 0.560893D-03 0.589236D-03 18 0.481874D-03 0.109445D-02 -0.762450D-03 0.565730D-03 0.885814D-03 19 -0.490169D-03 0.300337D-03 -0.158192D-02 0.166070D-02 -0.782141D-03 20 0.536133D-03 0.812256D-04 -0.534412D-02 -0.649180D-03 -0.136434D-02 21 -0.614421D-03 0.118472D-02 -0.135995D-02 0.107968D-03 0.704286D-03 22 0.152055D-02 -0.613296D-03 0.873748D-03 -0.402754D-02 -0.444408D-04 23 0.137323D-02 -0.549068D-04 0.297864D-02 -0.372596D-02 0.344215D-03 24 0.452608D-03 0.873647D-03 -0.159036D-04 -0.106487D-02 0.108155D-02 25 -0.423791D-02 0.774687D-03 -0.306393D-04 0.158315D-02 0.817584D-04 26 -0.292666D-02 0.127832D-02 -0.901695D-03 0.132978D-02 -0.312101D-03 27 0.103747D-02 0.754151D-03 0.859259D-03 -0.375010D-03 0.118158D-02 16 17 18 19 20 16 0.794104D-01 17 0.354387D-01 0.671475D-01 18 0.826025D-01 0.955499D-01 0.305697D+00 19 0.767004D-02 0.329258D-02 -0.889826D-02 0.144537D+00 20 0.629608D-02 -0.430468D-03 -0.590290D-02 0.563504D-01 0.569927D-01 21 0.155967D-01 0.588941D-02 -0.140695D-01 -0.138376D+00 -0.739869D-01 22 -0.215130D-02 0.326251D-02 -0.694955D-03 -0.160918D-03 0.102705D-02 23 0.496749D-03 -0.255938D-03 0.152643D-03 0.151294D-02 0.903662D-03 24 -0.475139D-03 0.577964D-03 0.432501D-03 0.109267D-02 -0.147348D-02 25 -0.330903D-03 0.863051D-03 0.178606D-02 -0.176318D-02 0.242803D-02 26 0.147434D-02 0.104788D-02 -0.316373D-03 0.601629D-03 -0.229081D-03 27 -0.266726D-02 0.238431D-02 0.269792D-02 -0.324524D-03 0.991511D-04 21 22 23 24 25 21 0.250990D+00 22 -0.335171D-02 0.422805D-01 23 0.127705D-02 0.184360D-01 0.110400D+00 24 0.266817D-02 -0.507056D-01 -0.120735D+00 0.299584D+00 25 -0.212414D-03 -0.267843D-02 0.122901D-02 0.139441D-02 0.294011D-01 26 0.241895D-03 -0.212687D-02 0.999242D-02 0.110710D-01 -0.417520D-02 27 0.263351D-03 0.192520D-02 -0.160716D-01 -0.141575D-01 0.336140D-03 26 27 26 0.165765D+00 27 0.155114D+00 0.257332D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.422110D+00 2 0.470942D-01 0.421903D+00 3 0.356361D-02 0.199008D-02 0.349217D+00 4 0.199115D-02 0.355860D-02 0.246165D-02 0.349213D+00 5 0.283484D-02 -0.140193D-02 -0.670285D-03 0.445019D-03 0.366982D+00 6 0.166054D-02 -0.124642D-02 0.329467D-03 -0.791686D-03 0.114598D-02 7 -0.140507D-02 0.282641D-02 0.444572D-03 -0.670638D-03 -0.342951D-03 8 -0.124788D-02 0.165474D-02 -0.791952D-03 0.329325D-03 0.232770D-02 9 0.148138D+00 0.148224D+00 -0.480099D-02 -0.479929D-02 -0.220363D-02 10 -0.287459D-01 -0.385710D-01 0.223696D-02 -0.336903D-02 0.294837D-02 11 -0.285351D-01 -0.362938D-01 -0.355734D-02 0.197005D-02 -0.130063D-02 12 -0.362603D-01 -0.285478D-01 0.196786D-02 -0.355662D-02 0.125948D-02 13 -0.385551D-01 -0.287716D-01 -0.336731D-02 0.223386D-02 -0.741056D-03 14 0.165681D-01 0.165841D-01 0.398014D-02 0.398050D-02 -0.381673D-03 15 0.176642D-01 0.147921D-02 0.179365D-02 -0.146770D-02 0.133459D-02 16 0.160514D-01 0.266384D-02 -0.178255D-02 0.129719D-02 -0.943777D-02 17 -0.259807D-01 -0.346272D-02 -0.147027D-03 0.331014D-04 0.762585D-02 18 0.149013D-02 0.176915D-01 -0.146576D-02 0.179019D-02 0.123618D-02 19 0.265754D-02 0.160874D-01 0.129389D-02 -0.177998D-02 -0.198949D-02 20 -0.346387D-02 -0.259873D-01 0.334579D-04 -0.146820D-03 0.480087D-03 21 0.139888D-01 0.231012D-02 -0.260848D-02 0.212410D-02 -0.155949D-02 22 -0.142948D-01 0.198292D-04 -0.203931D-02 0.271370D-02 -0.851391D-03 23 0.385973D-01 0.381204D-01 -0.279382D-02 -0.313464D-02 -0.167828D-02 24 0.103137D-01 0.358301D-01 -0.222465D-02 -0.254504D-02 -0.970174D-03 25 -0.112910D-01 -0.361842D-01 0.253133D-02 0.204241D-02 -0.578561D-04 26 -0.395746D-01 -0.384745D-01 0.310051D-02 0.263200D-02 0.650246D-03 27 0.230868D-02 0.140138D-01 0.212574D-02 -0.260994D-02 0.143738D-02 28 0.226365D-04 -0.143047D-01 0.271626D-02 -0.204103D-02 0.247742D-02 29 -0.361712D-01 -0.112873D-01 0.204070D-02 0.253112D-02 -0.751694D-03 30 -0.384572D-01 -0.396059D-01 0.263123D-02 0.310003D-02 0.288349D-03 31 0.381054D-01 0.386346D-01 -0.313553D-02 -0.279162D-02 -0.780522D-03 32 0.358194D-01 0.103160D-01 -0.254500D-02 -0.222271D-02 0.259521D-03 6 7 8 9 10 6 0.372933D+00 7 0.232871D-02 0.367007D+00 8 -0.254822D-03 0.115319D-02 0.372916D+00 9 -0.158930D-02 -0.222204D-02 -0.160022D-02 0.549157D+00 10 -0.154168D-02 -0.737865D-03 0.882580D-03 -0.141722D+00 0.713647D-01 11 0.290552D-02 0.126489D-02 -0.690009D-03 -0.134250D+00 0.112741D-01 12 -0.693740D-03 -0.129829D-02 0.291054D-02 -0.134212D+00 0.402624D-01 13 0.880428D-03 0.295604D-02 -0.154111D-02 -0.141728D+00 0.342998D-01 14 -0.256632D-03 -0.385264D-03 -0.258962D-03 0.101585D+00 -0.358703D-01 15 -0.857865D-02 0.124037D-02 -0.186844D-02 0.147420D-01 0.168955D-02 16 0.390789D-04 -0.199481D-02 0.102637D-02 0.244153D-01 -0.104612D-01 17 0.802354D-02 0.481885D-03 0.474688D-03 -0.219257D-01 0.441896D-02 18 -0.187030D-02 0.132860D-02 -0.858049D-02 0.148299D-01 0.801010D-02 19 0.102704D-02 -0.943904D-02 0.355334D-04 0.244635D-01 -0.179424D-01 20 0.474310D-03 0.762991D-02 0.802694D-02 -0.219528D-01 0.580955D-02 21 0.357008D-03 0.143915D-02 -0.305821D-02 0.350312D-01 -0.859164D-02 22 0.129524D-02 0.248281D-02 -0.157422D-02 -0.336403D-01 0.886795D-02 23 -0.727673D-03 -0.783978D-03 -0.551578D-03 0.134630D+00 -0.358553D-01 24 0.210558D-03 0.259678D-03 0.932405D-03 0.659584D-01 -0.183957D-01 25 0.691629D-03 -0.749738D-03 -0.742895D-03 -0.667107D-01 0.148628D-01 26 0.162986D-02 0.293918D-03 0.741088D-03 -0.135382D+00 0.323224D-01 27 -0.305351D-02 -0.155815D-02 0.360026D-03 0.350592D-01 0.205781D-01 28 -0.157175D-02 -0.855102D-03 0.128744D-02 -0.336472D-01 0.366571D-01 29 -0.743128D-03 -0.518652D-04 0.698097D-03 -0.666821D-01 0.771678D-02 30 0.738632D-03 0.651185D-03 0.162551D-02 -0.135388D+00 0.237958D-01 31 -0.547784D-03 -0.167996D-02 -0.725097D-03 0.134652D+00 -0.315513D-01 32 0.933975D-03 -0.976907D-03 0.202317D-03 0.659459D-01 -0.154723D-01 11 12 13 14 15 11 0.677953D-01 12 0.310007D-01 0.677769D-01 13 0.402724D-01 0.112657D-01 0.713652D-01 14 -0.346592D-01 -0.346529D-01 -0.358698D-01 0.439316D-01 15 -0.812651D-02 -0.154616D-01 0.801357D-02 0.204307D-02 0.841342D-01 16 -0.996786D-03 0.579648D-02 -0.179150D-01 0.397645D-02 -0.405602D-01 17 0.483627D-02 0.537531D-02 0.580519D-02 -0.302201D-02 -0.401490D-01 18 -0.155019D-01 -0.814616D-02 0.166584D-02 0.205852D-02 -0.484726D-02 19 0.579837D-02 -0.100754D-02 -0.104730D-01 0.398499D-02 0.665489D-02 20 0.538592D-02 0.484099D-02 0.442668D-02 -0.302703D-02 -0.155663D-02 21 -0.930574D-02 -0.376717D-01 0.205870D-01 0.618691D-02 0.212701D-01 22 0.794259D-02 -0.204019D-01 0.366563D-01 -0.588380D-02 0.124878D-01 23 -0.303338D-01 -0.229794D-01 -0.315442D-01 0.155128D-01 0.899701D-02 24 -0.130855D-01 -0.570964D-02 -0.154750D-01 0.344208D-02 0.214755D-03 25 0.171821D-01 0.139323D-01 0.772939D-02 -0.370665D-02 0.375083D-02 26 0.344305D-01 0.312021D-01 0.237987D-01 -0.157774D-01 -0.503143D-02 27 -0.376781D-01 -0.931004D-02 -0.859861D-02 0.619169D-02 0.605976D-02 28 -0.203969D-01 0.794203D-02 0.887137D-02 -0.588577D-02 0.534189D-02 29 0.139326D-01 0.171705D-01 0.148558D-01 -0.370049D-02 -0.582052D-02 30 0.312139D-01 0.344226D-01 0.323258D-01 -0.157780D-01 -0.653839D-02 31 -0.229901D-01 -0.303307D-01 -0.358615D-01 0.155164D-01 0.784006D-03 32 -0.570883D-02 -0.130786D-01 -0.183916D-01 0.343897D-02 0.661391D-04 16 17 18 19 20 16 0.811857D-01 17 -0.362962D-01 0.703995D-01 18 0.666025D-02 -0.156227D-02 0.841559D-01 19 -0.433473D-02 -0.188541D-02 -0.405193D-01 0.812070D-01 20 -0.188768D-02 0.296474D-02 -0.401748D-01 -0.363226D-01 0.704010D-01 21 -0.108295D-01 -0.697174D-02 0.606476D-02 -0.426820D-02 -0.121765D-02 22 -0.223478D-01 0.713768D-02 0.534166D-02 -0.586387D-02 0.316419D-03 23 0.812694D-02 -0.106423D-01 0.801359D-03 0.859183D-02 -0.583697D-02 24 -0.339140D-02 0.346716D-02 0.782558D-04 0.699616D-02 -0.430291D-02 25 -0.697668D-03 -0.320197D-02 -0.583450D-02 -0.122158D-02 0.429378D-02 26 -0.122160D-01 0.109075D-01 -0.655760D-02 -0.281725D-02 0.582785D-02 27 -0.426503D-02 -0.121867D-02 0.213185D-01 -0.108473D-01 -0.698192D-02 28 -0.586184D-02 0.315896D-03 0.124978D-01 -0.223774D-01 0.713976D-02 29 -0.121149D-02 0.428771D-02 0.376090D-02 -0.706750D-03 -0.320449D-02 30 -0.280831D-02 0.582228D-02 -0.505981D-02 -0.122368D-01 0.109172D-01 31 0.858301D-02 -0.583299D-02 0.904081D-02 0.813529D-02 -0.106544D-01 32 0.698619D-02 -0.429842D-02 0.220099D-03 -0.339479D-02 0.346725D-02 21 22 23 24 25 21 0.408738D-01 22 0.272281D-01 0.372635D-01 23 0.135529D-01 -0.119254D-01 0.496713D-01 24 -0.928609D-04 -0.189007D-02 0.241930D-01 0.223958D-01 25 -0.219766D-03 0.886257D-03 -0.145093D-01 -0.134032D-01 0.233687D-01 26 -0.138655D-01 0.109216D-01 -0.399876D-01 -0.152004D-01 0.244747D-01 27 0.703678D-02 0.474656D-02 0.568638D-02 0.339616D-02 -0.676532D-02 28 0.474849D-02 0.547746D-02 -0.814963D-02 -0.742066D-02 0.409301D-02 29 -0.676117D-02 0.408987D-02 -0.156517D-01 -0.480064D-02 0.777604D-02 30 -0.904946D-02 0.482077D-02 -0.294877D-01 -0.156175D-01 0.186344D-01 31 0.568130D-02 -0.814928D-02 0.323355D-01 0.185049D-01 -0.156617D-01 32 0.339301D-02 -0.741838D-02 0.184994D-01 0.768805D-02 -0.480332D-02 26 27 28 29 30 26 0.492618D-01 27 -0.905555D-02 0.408670D-01 28 0.482198D-02 0.272225D-01 0.372608D-01 29 0.186271D-01 -0.229190D-03 0.882714D-03 0.233591D-01 30 0.325046D-01 -0.138737D-01 0.109210D-01 0.244710D-01 0.492657D-01 31 -0.294922D-01 0.135531D-01 -0.119318D-01 -0.145098D-01 -0.399948D-01 32 -0.156147D-01 -0.913940D-04 -0.189355D-02 -0.133979D-01 -0.152001D-01 31 32 31 0.496790D-01 32 0.241940D-01 0.223919D-01 Leave Link 716 at Tue Mar 17 16:57:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046390555 RMS 0.014449016 Search for a local minimum. Step number 26 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 8.27D-01 RLast= 8.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01034 0.01398 0.02221 0.02617 0.03827 Eigenvalues --- 0.06359 0.06407 0.09922 0.10736 0.11250 Eigenvalues --- 0.15414 0.17404 0.33843 0.34714 0.35640 Eigenvalues --- 0.36616 0.36697 0.37381 0.37525 0.38491 Eigenvalues --- 1.015851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.10361401D-02. Quintic linear search produced a step of 0.00192. Iteration 1 RMS(Cart)= 0.09284443 RMS(Int)= 0.02928962 Iteration 2 RMS(Cart)= 0.02125417 RMS(Int)= 0.01131746 Iteration 3 RMS(Cart)= 0.00069795 RMS(Int)= 0.01130116 Iteration 4 RMS(Cart)= 0.00000482 RMS(Int)= 0.01130116 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.01130116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75784 0.02532 -0.00014 0.04268 0.04254 2.80038 R2 2.75809 0.02527 -0.00014 0.04251 0.04237 2.80046 R3 2.06847 0.00000 0.00001 -0.00067 -0.00066 2.06781 R4 2.06848 0.00000 0.00000 -0.00067 -0.00067 2.06781 R5 2.05352 0.00206 -0.00002 0.00506 0.00504 2.05855 R6 2.04919 0.00262 -0.00004 0.00984 0.00980 2.05899 R7 2.05350 0.00206 -0.00002 0.00507 0.00505 2.05855 R8 2.04921 0.00262 -0.00004 0.00981 0.00976 2.05898 A1 1.18274 0.04639 -0.00068 -0.06171 -0.06253 1.12021 A2 2.05482 -0.01175 0.00009 0.00271 0.00275 2.05758 A3 2.06916 -0.01209 0.00016 0.00914 0.00891 2.07808 A4 2.06915 -0.01208 0.00016 0.00914 0.00892 2.07807 A5 2.05489 -0.01177 0.00009 0.00263 0.00267 2.05755 A6 1.93304 0.00926 0.00002 0.01340 0.01307 1.94611 A7 2.07899 0.00742 0.00015 0.05132 0.02555 2.10454 A8 2.14798 0.00245 0.00009 -0.01630 -0.04213 2.10585 A9 2.02283 -0.00380 0.00004 0.06669 0.04052 2.06336 A10 2.07912 0.00742 0.00015 0.05134 0.02550 2.10462 A11 2.14796 0.00247 0.00009 -0.01609 -0.04199 2.10596 A12 2.02236 -0.00378 0.00004 0.06715 0.04092 2.06328 D1 1.46706 0.01191 0.00016 0.18467 0.18363 1.65070 D2 -1.38834 -0.01298 -0.00053 -0.25283 -0.25237 -1.64071 D3 -2.86796 0.01942 0.00004 0.16968 0.16868 -2.69928 D4 0.55983 -0.00547 -0.00065 -0.26782 -0.26732 0.29250 D5 -0.46126 0.00291 0.00037 0.21017 0.20950 -0.25176 D6 2.96653 -0.02199 -0.00033 -0.22733 -0.22651 2.74002 D7 1.46612 0.01194 0.00017 0.18510 0.18406 1.65018 D8 -1.38769 -0.01298 -0.00052 -0.25308 -0.25263 -1.64032 D9 -0.46214 0.00292 0.00037 0.21050 0.20984 -0.25230 D10 2.96723 -0.02201 -0.00033 -0.22768 -0.22686 2.74038 D11 -2.86890 0.01945 0.00004 0.17012 0.16913 -2.69977 D12 0.56047 -0.00548 -0.00065 -0.26806 -0.26756 0.29291 Item Value Threshold Converged? Maximum Force 0.046391 0.000450 NO RMS Force 0.014449 0.000300 NO Maximum Displacement 0.314387 0.001800 NO RMS Displacement 0.100682 0.001200 NO Predicted change in Energy=-2.488744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 16:57:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216097 -0.346861 -0.002390 2 6 0 1.102333 0.315890 0.133692 3 6 0 -0.222768 1.131249 -0.108629 4 1 0 -0.397986 -0.945171 -0.900330 5 1 0 -0.677664 -0.798626 0.880911 6 1 0 1.499589 0.562817 1.117500 7 1 0 1.753554 0.440154 -0.730965 8 1 0 -0.170513 1.617236 -1.082149 9 1 0 -0.418188 1.750357 0.766393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481897 0.000000 3 C 1.481939 1.574618 0.000000 4 H 1.094238 2.215951 2.229129 0.000000 5 H 1.094237 2.229097 2.215973 1.809010 0.000000 6 H 2.241706 1.089340 2.189296 3.153801 2.578746 7 H 2.242708 1.089569 2.184207 2.564554 3.169154 8 H 2.241793 2.189042 1.089337 2.578901 3.153917 9 H 2.242809 2.184031 1.089563 3.169267 2.564714 6 7 8 9 6 H 0.000000 7 H 1.869857 0.000000 8 H 2.956264 2.282736 0.000000 9 H 2.282848 2.945365 1.869806 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857829 -0.000533 0.000006 2 6 0 0.397158 0.787516 -0.002153 3 6 0 0.398139 -0.787096 0.002144 4 1 0 -1.473652 0.020112 0.904269 5 1 0 -1.473633 -0.021948 -0.904252 6 1 0 0.826696 1.143075 -0.937961 7 1 0 0.832835 1.140956 0.931885 8 1 0 0.828441 -1.141768 0.937935 9 1 0 0.834507 -1.139752 -0.931860 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2535575 19.9746158 12.6629946 Leave Link 202 at Tue Mar 17 16:57:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.6295100022 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 Tue Mar 17 16:57:09 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= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 16:57:11 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 16:57:12 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.954440116146 Leave Link 401 at Tue Mar 17 16:57:14 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. Integral symmetry usage will be decided dynamically. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950264. IEnd= 111710 IEndB= 111710 NGot= 157286400 MDV= 149071667 LenX= 149071667 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= -111.585270447594 DIIS: error= 1.27D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -111.585270447594 IErMin= 1 ErrMin= 1.27D-01 ErrMax= 1.27D-01 EMaxC= 1.00D-01 BMatC= 4.83D+00 BMatP= 4.83D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.28D-02 MaxDP=7.16D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.727756969226 Delta-E= -6.142486521632 Rises=F Damp=F DIIS: error= 5.03D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.727756969226 IErMin= 2 ErrMin= 5.03D-02 ErrMax= 5.03D-02 EMaxC= 1.00D-01 BMatC= 5.41D-01 BMatP= 4.83D+00 IDIUse=3 WtCom= 4.97D-01 WtEn= 5.03D-01 Coeff-Com: 0.100D+00 0.900D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.499D-01 0.950D+00 Gap= 0.386 Goal= None Shift= 0.000 Gap= 0.386 Goal= None Shift= 0.000 RMSDP=1.02D-02 MaxDP=1.40D-01 DE=-6.14D+00 OVMax= 1.92D-01 Cycle 3 Pass 0 IDiag 1: E= -117.651669135558 Delta-E= 0.076087833669 Rises=F Damp=F DIIS: error= 6.29D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.727756969226 IErMin= 2 ErrMin= 5.03D-02 ErrMax= 6.29D-02 EMaxC= 1.00D-01 BMatC= 8.58D-01 BMatP= 5.41D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.591D+00 0.409D+00 Coeff: 0.000D+00 0.591D+00 0.409D+00 Gap= 0.315 Goal= None Shift= 0.000 Gap= 0.315 Goal= None Shift= 0.000 RMSDP=5.56D-03 MaxDP=6.27D-02 DE= 7.61D-02 OVMax= 9.94D-02 Cycle 4 Pass 0 IDiag 1: E= -117.885084462517 Delta-E= -0.233415326959 Rises=F Damp=F DIIS: error= 4.35D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.885084462517 IErMin= 4 ErrMin= 4.35D-03 ErrMax= 4.35D-03 EMaxC= 1.00D-01 BMatC= 4.38D-03 BMatP= 5.41D-01 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.35D-02 Coeff-Com: -0.935D-03 0.107D+00 0.285D-01 0.866D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.894D-03 0.102D+00 0.272D-01 0.872D+00 Gap= 0.328 Goal= None Shift= 0.000 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=4.30D-04 MaxDP=6.44D-03 DE=-2.33D-01 OVMax= 8.52D-03 Cycle 5 Pass 0 IDiag 1: E= -117.886244469604 Delta-E= -0.001160007087 Rises=F Damp=F DIIS: error= 6.40D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.886244469604 IErMin= 5 ErrMin= 6.40D-04 ErrMax= 6.40D-04 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 4.38D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.40D-03 Coeff-Com: -0.207D-03 0.158D-01-0.367D-02 0.265D+00 0.723D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.206D-03 0.157D-01-0.365D-02 0.264D+00 0.724D+00 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=9.24D-05 MaxDP=2.03D-03 DE=-1.16D-03 OVMax= 2.99D-03 Cycle 6 Pass 0 IDiag 1: E= -117.886268239301 Delta-E= -0.000023769697 Rises=F Damp=F DIIS: error= 4.07D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.886268239301 IErMin= 6 ErrMin= 4.07D-04 ErrMax= 4.07D-04 EMaxC= 1.00D-01 BMatC= 3.81D-05 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03 Coeff-Com: 0.361D-04 0.827D-03-0.400D-02 0.765D-01 0.391D+00 0.535D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.195D+00 0.805D+00 Coeff: 0.359D-04 0.823D-03-0.398D-02 0.762D-01 0.391D+00 0.536D+00 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=3.32D-05 MaxDP=8.19D-04 DE=-2.38D-05 OVMax= 1.17D-03 Cycle 7 Pass 0 IDiag 1: E= -117.886277685897 Delta-E= -0.000009446596 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.886277685897 IErMin= 7 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 7.18D-08 BMatP= 3.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-08 0.165D-05-0.439D-03 0.428D-02 0.334D-01 0.654D-01 Coeff-Com: 0.897D+00 Coeff: 0.332D-08 0.165D-05-0.439D-03 0.428D-02 0.334D-01 0.654D-01 Coeff: 0.897D+00 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.28D-05 DE=-9.45D-06 OVMax= 4.15D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -117.886231471790 Delta-E= 0.000046214107 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.886231471790 IErMin= 1 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 4.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.28D-05 DE= 4.62D-05 OVMax= 5.23D-05 Cycle 9 Pass 1 IDiag 1: E= -117.886231484842 Delta-E= -0.000000013051 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.886231484842 IErMin= 2 ErrMin= 3.41D-06 ErrMax= 3.41D-06 EMaxC= 1.00D-01 BMatC= 3.59D-09 BMatP= 4.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D+00 0.874D+00 Coeff: 0.126D+00 0.874D+00 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=6.31D-07 MaxDP=8.63D-06 DE=-1.31D-08 OVMax= 1.46D-05 Cycle 10 Pass 1 IDiag 1: E= -117.886231485237 Delta-E= -0.000000000395 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.886231485237 IErMin= 3 ErrMin= 3.30D-06 ErrMax= 3.30D-06 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 3.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.443D+00 0.570D+00 Coeff: -0.123D-01 0.443D+00 0.570D+00 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=4.93D-06 DE=-3.95D-10 OVMax= 6.93D-06 Cycle 11 Pass 1 IDiag 1: E= -117.886231485838 Delta-E= -0.000000000600 Rises=F Damp=F DIIS: error= 4.77D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.886231485838 IErMin= 4 ErrMin= 4.77D-07 ErrMax= 4.77D-07 EMaxC= 1.00D-01 BMatC= 5.65D-11 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.132D+00 0.225D+00 0.653D+00 Coeff: -0.103D-01 0.132D+00 0.225D+00 0.653D+00 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=5.33D-08 MaxDP=6.92D-07 DE=-6.00D-10 OVMax= 1.15D-06 Cycle 12 Pass 1 IDiag 1: E= -117.886231485852 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.886231485852 IErMin= 5 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 2.88D-13 BMatP= 5.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.775D-02 0.184D-01 0.818D-01 0.893D+00 Coeff: -0.114D-02 0.775D-02 0.184D-01 0.818D-01 0.893D+00 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=5.51D-09 MaxDP=1.17D-07 DE=-1.44D-11 OVMax= 2.06D-07 SCF Done: E(UB+HF-LYP) = -117.886231486 A.U. after 12 cycles Convg = 0.5509D-08 -V/T = 2.0086 S**2 = 0.0000 KE= 1.168862751483D+02 PE=-4.234268807091D+02 EE= 1.130248640728D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 16:57:30 2009, MaxMem= 157286400 cpu: 14.1 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Tue Mar 17 16:57:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 16:57:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 16:57:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 16:58:37 2009, MaxMem= 157286400 cpu: 60.8 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. 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. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.34D-15 Conv= 1.00D-12. Inverted reduced A of dimension 148 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 31.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 16:59:30 2009, MaxMem= 157286400 cpu: 51.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 16:59:32 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 16:59:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second 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 Tue Mar 17 17:00:27 2009, MaxMem= 157286400 cpu: 51.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 5.25948420D-02 1.97061485D-04-6.75035182D-06 Polarizability= 3.18438366D+01-3.09098492D-04 3.25678149D+01 1.14712672D-04 4.53108831D-02 3.05040022D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010711850 -0.017456375 -0.000247426 2 6 -0.008291038 0.027772302 -0.001992616 3 6 0.028542472 0.005176639 0.002459592 4 1 -0.000261898 0.001988032 -0.001223322 5 1 0.001871460 0.000646599 0.001259728 6 1 0.007158777 -0.010041403 0.000429120 7 1 0.006773107 -0.011008169 0.002943360 8 1 -0.012214875 0.001826579 -0.000553785 9 1 -0.012866154 0.001095797 -0.003074650 ------------------------------------------------------------------- Cartesian Forces: Max 0.028542472 RMS 0.010145435 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.374160D+00 2 0.189696D+00 0.565660D+00 3 -0.559239D-01 0.350892D-01 0.623886D+00 4 -0.215628D+00 -0.132155D+00 -0.104023D-01 0.575894D+00 5 -0.877751D-01 -0.557346D-01 -0.139244D-01 0.121989D+00 0.201486D+00 6 -0.135066D-01 -0.200242D-01 -0.767156D-01 -0.222295D-01 0.502148D-01 7 0.443001D-04 0.218256D-01 0.908715D-02 -0.103009D+00 0.854418D-02 8 -0.225351D-01 -0.272245D+00 0.113385D-01 0.817339D-01 -0.573007D-01 9 0.122101D-01 0.174248D-01 -0.758006D-01 -0.117946D-01 0.109193D-02 10 -0.463473D-01 -0.258438D-01 -0.334004D-01 -0.472301D-02 -0.144258D-01 11 -0.266990D-01 -0.123095D+00 -0.123938D+00 -0.158362D-02 -0.261527D-02 12 -0.356425D-01 -0.127332D+00 -0.246396D+00 0.135988D-02 0.244821D-03 13 -0.884254D-01 -0.499869D-01 0.962210D-01 -0.111433D-01 -0.891085D-02 14 -0.491275D-01 -0.870376D-01 0.886469D-01 -0.996637D-03 -0.310217D-02 15 0.982454D-01 0.921742D-01 -0.240380D+00 -0.424696D-02 -0.320920D-02 16 -0.722899D-02 0.104257D-02 -0.140930D-01 -0.798218D-01 -0.307153D-01 17 -0.266823D-02 -0.617616D-02 -0.226003D-01 -0.375105D-01 -0.414716D-01 18 0.299322D-02 0.182617D-02 0.421822D-02 -0.939681D-01 -0.610800D-01 19 -0.909476D-02 0.305660D-02 0.102212D-01 -0.143983D+00 -0.268569D-01 20 -0.947750D-02 -0.315436D-02 0.221558D-01 -0.338630D-01 -0.299029D-01 21 -0.565834D-02 -0.154256D-03 0.345915D-02 0.143604D+00 0.209102D-01 22 -0.590952D-02 -0.213498D-02 0.135656D-01 -0.539396D-02 0.172395D-01 23 0.152125D-02 -0.804892D-02 0.225805D-01 0.763289D-03 -0.548019D-02 24 -0.364594D-03 -0.377335D-02 0.477555D-02 0.241674D-03 0.233944D-02 25 -0.157058D-02 -0.550024D-02 -0.152752D-01 -0.121933D-01 0.209111D-01 26 0.706496D-02 -0.101692D-01 -0.193482D-01 0.162241D-02 -0.587835D-02 27 -0.235279D-02 0.476950D-02 0.295312D-02 -0.256374D-02 0.341249D-02 6 7 8 9 10 6 0.677513D+00 7 -0.667643D-02 0.181319D+00 8 0.111113D-01 -0.783970D-01 0.597600D+00 9 -0.613559D-01 -0.626572D-01 -0.555887D-02 0.675853D+00 10 -0.281841D-01 -0.929905D-03 0.396360D-02 0.134424D-01 0.495691D-01 11 0.137892D-02 -0.334007D-02 -0.131215D-01 -0.236231D-01 0.305840D-01 12 -0.234027D-02 0.773901D-03 0.489968D-02 0.595822D-02 0.382406D-01 13 0.267643D-01 0.359609D-02 0.287084D-02 -0.139016D-01 0.240735D-02 14 -0.144806D-02 -0.105792D-01 -0.112289D-01 0.241764D-01 0.730031D-02 15 0.615184D-02 0.258897D-03 -0.146718D-02 -0.204479D-02 0.991269D-02 16 -0.873433D-01 -0.125208D-01 -0.265871D-02 -0.153513D-01 -0.225869D-02 17 -0.661037D-01 0.132466D-01 0.144083D-02 0.224751D-01 -0.546933D-02 18 -0.297411D+00 -0.180323D-02 -0.119503D-02 -0.392865D-02 0.731743D-03 19 0.136098D+00 -0.163814D-01 -0.721338D-03 0.119212D-01 0.106036D-02 20 0.239839D-01 0.191236D-01 -0.142502D-02 -0.180542D-01 0.251277D-02 21 -0.244133D+00 -0.405365D-02 0.648646D-03 0.219109D-02 0.352580D-03 22 -0.266752D-01 -0.221937D-01 -0.983707D-02 0.225731D-01 0.316495D-03 23 0.346514D-02 -0.283365D-02 -0.104068D+00 0.111745D+00 -0.154830D-02 24 -0.415308D-02 0.152134D-01 0.115275D+00 -0.292434D+00 -0.702818D-03 25 0.217530D-01 -0.299250D-01 0.255809D-01 0.435579D-01 0.905612D-03 26 -0.257813D-02 0.324100D-01 -0.139652D+00 -0.129677D+00 0.292661D-02 27 0.244371D-02 0.498572D-01 -0.135052D+00 -0.248439D+00 -0.392660D-03 11 12 13 14 15 11 0.132460D+00 12 0.134522D+00 0.256278D+00 13 0.270131D-02 -0.475971D-02 0.931899D-01 14 0.757946D-02 -0.131103D-01 0.547933D-01 0.953115D-01 15 0.107293D-01 -0.172249D-01 -0.103421D+00 -0.977262D-01 0.249810D+00 16 0.136246D-02 -0.325177D-03 0.137394D-02 -0.101657D-02 -0.217783D-03 17 -0.285570D-03 -0.388940D-03 0.232083D-02 0.682981D-03 0.738506D-03 18 0.510415D-03 0.853760D-03 -0.618665D-03 0.429520D-03 0.901290D-03 19 -0.804515D-03 0.485144D-03 -0.193069D-02 0.148616D-02 -0.793802D-03 20 0.562110D-03 0.115800D-03 -0.542757D-02 -0.362535D-03 -0.116001D-02 21 -0.602181D-03 0.131573D-02 -0.877369D-03 0.632637D-04 0.627354D-03 22 0.178233D-02 -0.727959D-03 0.967691D-03 -0.381632D-02 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-0.282196D-03 27 -0.111945D-02 0.524187D-03 0.200387D-02 -0.342921D-03 0.523971D-03 21 22 23 24 25 21 0.246585D+00 22 -0.102774D-02 0.345181D-01 23 0.750303D-03 -0.271871D-03 0.109493D+00 24 0.199809D-02 -0.127300D-01 -0.123881D+00 0.300222D+00 25 -0.575565D-03 -0.166272D-02 -0.157453D-02 -0.199568D-02 0.452388D-01 26 0.526600D-04 -0.464400D-02 0.921768D-02 0.109584D-01 -0.390181D-01 27 0.430030D-03 0.560417D-02 -0.149532D-01 -0.125212D-01 -0.493426D-01 26 27 26 0.147446D+00 27 0.140160D+00 0.251146D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.389412D+00 2 0.459975D-01 0.389365D+00 3 0.250119D-02 0.190382D-02 0.350237D+00 4 0.190476D-02 0.249944D-02 0.228125D-02 0.350239D+00 5 0.424051D-02 -0.128313D-02 -0.724026D-03 0.462954D-03 0.361509D+00 6 0.406051D-02 -0.118877D-02 0.473658D-03 -0.769654D-03 0.303840D-03 7 -0.128223D-02 0.423810D-02 0.462531D-03 -0.724186D-03 -0.374376D-03 8 -0.118806D-02 0.405831D-02 -0.769817D-03 0.473094D-03 0.122814D-02 9 0.167384D+00 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0.865493D-03 -0.137678D+00 0.397696D-01 13 -0.169568D-02 0.867147D-03 -0.284843D-02 -0.148784D+00 0.374682D-01 14 0.933026D-03 0.885610D-03 0.933328D-03 0.111361D+00 -0.381142D-01 15 -0.826515D-02 0.466742D-03 -0.712074D-03 0.342417D-02 0.485951D-02 16 0.127842D-02 -0.670138D-03 0.515974D-03 0.382582D-02 -0.590501D-02 17 0.708195D-02 0.260227D-03 0.255237D-03 -0.135120D-01 0.265615D-02 18 -0.713340D-03 0.130244D-02 -0.826614D-02 0.345331D-02 0.452906D-02 19 0.516435D-03 -0.829238D-02 0.127742D-02 0.384632D-02 -0.653908D-02 20 0.255644D-03 0.708451D-02 0.708323D-02 -0.135262D-01 0.350281D-02 21 -0.144524D-02 0.184981D-02 -0.229666D-02 0.266854D-01 -0.324108D-02 22 -0.919519D-04 0.232023D-02 -0.180864D-02 -0.238494D-01 0.968777D-02 23 0.981574D-04 0.622130D-03 0.105916D-02 0.134505D+00 -0.359342D-01 24 0.145144D-02 0.109255D-02 0.154719D-02 0.839699D-01 -0.230053D-01 25 -0.113652D-02 -0.153701D-02 -0.121230D-02 -0.855618D-01 0.191926D-01 26 0.216764D-03 -0.106659D-02 -0.724276D-03 -0.136097D+00 0.321215D-01 27 -0.229608D-02 0.868590D-04 -0.144384D-02 0.267028D-01 0.220460D-01 28 -0.180838D-02 0.143760D-02 -0.949938D-04 -0.238562D-01 0.341901D-01 29 -0.121180D-02 -0.145304D-02 -0.113482D-02 -0.855455D-01 0.130494D-01 30 -0.724093D-03 -0.102302D-03 0.214031D-03 -0.136105D+00 0.251935D-01 31 0.105883D-02 -0.296845D-03 0.100085D-03 0.134517D+00 -0.310328D-01 32 0.154653D-02 0.105389D-02 0.144894D-02 0.839576D-01 -0.188887D-01 11 12 13 14 15 11 0.659077D-01 12 0.324561D-01 0.659103D-01 13 0.397700D-01 0.133710D-01 0.710425D-01 14 -0.361396D-01 -0.361404D-01 -0.381160D-01 0.456674D-01 15 -0.585212D-02 -0.637445D-02 0.452520D-02 0.246050D-03 0.758444D-01 16 0.491088D-02 0.461866D-02 -0.652363D-02 0.262563D-03 -0.420061D-01 17 0.245029D-02 0.315609D-02 0.349982D-02 -0.161453D-02 -0.337272D-01 18 -0.639208D-02 -0.585896D-02 0.485174D-02 0.251379D-03 -0.439682D-02 19 0.462447D-02 0.490552D-02 -0.591011D-02 0.266537D-03 0.520153D-02 20 0.315997D-02 0.245394D-02 0.265991D-02 -0.161752D-02 -0.796356D-03 21 -0.102165D-01 -0.346433D-01 0.220492D-01 0.473356D-02 0.829331D-02 22 0.189216D-02 -0.233322D-01 0.341882D-01 -0.412545D-02 0.630528D-02 23 -0.289879D-01 -0.224751D-01 -0.310320D-01 0.169492D-01 0.574959D-03 24 -0.168793D-01 -0.111639D-01 -0.188929D-01 0.809021D-02 -0.141308D-02 25 0.216315D-01 0.178590D-01 0.130553D-01 -0.846467D-02 -0.399366D-03 26 0.337401D-01 0.291702D-01 0.251943D-01 -0.173237D-01 -0.238740D-02 27 -0.346481D-01 -0.102206D-01 -0.324646D-02 0.473693D-02 0.510621D-02 28 -0.233316D-01 0.189439D-02 0.968937D-02 -0.412654D-02 0.510447D-02 29 0.178538D-01 0.216291D-01 0.191900D-01 -0.846107D-02 -0.415074D-02 30 0.291703D-01 0.337441D-01 0.321259D-01 -0.173245D-01 -0.415249D-02 31 -0.224751D-01 -0.289927D-01 -0.359394D-01 0.169505D-01 -0.189266D-02 32 -0.111586D-01 -0.168777D-01 -0.230036D-01 0.808702D-02 -0.189440D-02 16 17 18 19 20 16 0.756792D-01 17 -0.336411D-01 0.675694D-01 18 0.520184D-02 -0.796725D-03 0.758305D-01 19 -0.439082D-02 -0.816868D-03 -0.419968D-01 0.756632D-01 20 -0.817143D-03 0.163269D-02 -0.337280D-01 -0.336387D-01 0.675731D-01 21 -0.603383D-02 -0.365321D-02 0.510966D-02 -0.502467D-02 -0.194477D-03 22 -0.865378D-02 0.368715D-02 0.510659D-02 -0.514213D-02 0.959232D-04 23 0.272657D-02 -0.595598D-02 -0.188724D-02 0.428142D-02 -0.359576D-02 24 0.106624D-03 0.138438D-02 -0.189031D-02 0.416396D-02 -0.330536D-02 25 0.167777D-02 -0.133484D-02 -0.415617D-02 0.185767D-02 0.335498D-02 26 -0.942179D-03 0.600552D-02 -0.415924D-02 0.174021D-02 0.364538D-02 27 -0.502240D-02 -0.194023D-03 0.832127D-02 -0.604371D-02 -0.366253D-02 28 -0.513949D-02 0.957460D-04 0.631391D-02 -0.867841D-02 0.369447D-02 29 0.186066D-02 0.335238D-02 -0.390293D-03 0.167589D-02 -0.134090D-02 30 0.174357D-02 0.364215D-02 -0.239765D-02 -0.958812D-03 0.601609D-02 31 0.427708D-02 -0.359277D-02 0.595731D-03 0.273280D-02 -0.596687D-02 32 0.415999D-02 -0.330300D-02 -0.141162D-02 0.980973D-04 0.139012D-02 21 22 23 24 25 21 0.408678D-01 22 0.295663D-01 0.404382D-01 23 0.114012D-01 -0.100398D-01 0.478367D-01 24 0.997088D-04 0.832058D-03 0.263957D-01 0.271281D-01 25 0.159712D-03 -0.399127D-03 -0.176717D-01 -0.182305D-01 0.276178D-01 26 -0.111417D-01 0.104727D-01 -0.391126D-01 -0.174982D-01 0.270590D-01 27 0.122082D-01 0.113232D-01 0.343428D-02 0.254926D-02 -0.627890D-02 28 0.113235D-01 0.118112D-01 -0.640624D-02 -0.591854D-02 0.238890D-02 29 -0.627551D-02 0.238716D-02 -0.177256D-01 -0.906297D-02 0.126775D-01 30 -0.716021D-02 0.287516D-02 -0.275662D-01 -0.175308D-01 0.213453D-01 31 0.343050D-02 -0.640520D-02 0.306606D-01 0.208249D-01 -0.177313D-01 32 0.254580D-02 -0.591720D-02 0.208201D-01 0.123571D-01 -0.906352D-02 26 27 28 29 30 26 0.486735D-01 27 -0.716391D-02 0.408676D-01 28 0.287659D-02 0.295674D-01 0.404359D-01 29 0.213402D-01 0.155566D-03 -0.396982D-03 0.276109D-01 30 0.313807D-01 -0.111446D-01 0.104715D-01 0.270583D-01 0.486744D-01 31 -0.275670D-01 0.114033D-01 -0.100400D-01 -0.176720D-01 -0.391152D-01 32 -0.175265D-01 0.103048D-03 0.828484D-03 -0.182245D-01 -0.174991D-01 31 32 31 0.478403D-01 32 0.263970D-01 0.271225D-01 Leave Link 716 at Tue Mar 17 17:00:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011009259 RMS 0.005606521 Search for a local minimum. Step number 27 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.01D+00 RLast= 7.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01420 0.01982 0.02664 0.02678 0.03957 Eigenvalues --- 0.05988 0.08764 0.09590 0.10138 0.10264 Eigenvalues --- 0.12785 0.16188 0.29999 0.34679 0.34852 Eigenvalues --- 0.35368 0.36021 0.36305 0.36309 0.36415 Eigenvalues --- 1.065131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.62675586D-03. Quartic linear search produced a step of 1.18040. Iteration 1 RMS(Cart)= 0.07707901 RMS(Int)= 0.07397240 Iteration 2 RMS(Cart)= 0.04588714 RMS(Int)= 0.03774185 Iteration 3 RMS(Cart)= 0.00512370 RMS(Int)= 0.03748901 Iteration 4 RMS(Cart)= 0.00036916 RMS(Int)= 0.03748770 Iteration 5 RMS(Cart)= 0.00003449 RMS(Int)= 0.03748769 Iteration 6 RMS(Cart)= 0.00000324 RMS(Int)= 0.03748769 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.03748769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80038 0.00815 0.05021 -0.00338 0.04683 2.84721 R2 2.80046 0.00815 0.05001 -0.00330 0.04671 2.84717 R3 2.06781 -0.00004 -0.00078 -0.00152 -0.00230 2.06551 R4 2.06781 -0.00004 -0.00079 -0.00151 -0.00229 2.06551 R5 2.05855 0.00072 0.00595 -0.00112 0.00483 2.06338 R6 2.05899 0.00046 0.01156 -0.00529 0.00628 2.06526 R7 2.05855 0.00072 0.00596 -0.00114 0.00482 2.06337 R8 2.05898 0.00046 0.01152 -0.00525 0.00627 2.06525 A1 1.12021 0.01101 -0.07381 -0.04557 -0.12023 0.99999 A2 2.05758 -0.00264 0.00325 0.00878 0.01099 2.06857 A3 2.07808 -0.00376 0.01052 -0.00360 0.00581 2.08389 A4 2.07807 -0.00376 0.01053 -0.00359 0.00583 2.08390 A5 2.05755 -0.00264 0.00315 0.00892 0.01103 2.06859 A6 1.94611 0.00332 0.01543 0.01278 0.02665 1.97275 A7 2.10454 0.00096 0.03016 -0.03561 -0.07831 2.02622 A8 2.10585 -0.00002 -0.04973 0.01114 -0.11231 1.99354 A9 2.06336 -0.00278 0.04783 0.01381 -0.03551 2.02784 A10 2.10462 0.00096 0.03010 -0.03551 -0.07852 2.02610 A11 2.10596 -0.00003 -0.04957 0.01101 -0.11252 1.99344 A12 2.06328 -0.00277 0.04830 0.01386 -0.03534 2.02794 D1 1.65070 0.00777 0.21676 0.06218 0.25967 1.91037 D2 -1.64071 -0.00697 -0.29790 -0.02062 -0.29931 -1.94002 D3 -2.69928 0.00841 0.19911 0.03774 0.21772 -2.48156 D4 0.29250 -0.00634 -0.31555 -0.04505 -0.34126 -0.04876 D5 -0.25176 0.00507 0.24729 0.06962 0.29759 0.04583 D6 2.74002 -0.00968 -0.26737 -0.01318 -0.26139 2.47863 D7 1.65018 0.00779 0.21727 0.06227 0.26021 1.91039 D8 -1.64032 -0.00698 -0.29820 -0.02087 -0.29979 -1.94011 D9 -0.25230 0.00508 0.24769 0.06989 0.29819 0.04588 D10 2.74038 -0.00969 -0.26778 -0.01326 -0.26181 2.47857 D11 -2.69977 0.00842 0.19964 0.03778 0.21821 -2.48156 D12 0.29291 -0.00635 -0.31583 -0.04537 -0.34178 -0.04887 Item Value Threshold Converged? Maximum Force 0.011009 0.000450 NO RMS Force 0.005607 0.000300 NO Maximum Displacement 0.289479 0.001800 NO RMS Displacement 0.112409 0.001200 NO Predicted change in Energy=-1.376179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 17:00:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196736 -0.315175 -0.001955 2 6 0 1.102185 0.437903 0.123578 3 6 0 -0.113865 1.186260 -0.096002 4 1 0 -0.375226 -0.900467 -0.907643 5 1 0 -0.648415 -0.758132 0.889378 6 1 0 1.550168 0.460133 1.119094 7 1 0 1.790515 0.286969 -0.711785 8 1 0 -0.285069 1.615557 -1.085250 9 1 0 -0.571296 1.713996 0.744618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506678 0.000000 3 C 1.506658 1.444656 0.000000 4 H 1.093022 2.244414 2.254218 0.000000 5 H 1.093023 2.254229 2.244410 1.823233 0.000000 6 H 2.215745 1.091895 2.184656 3.109025 2.524026 7 H 2.194448 1.092891 2.194214 2.477659 3.099086 8 H 2.215639 2.184631 1.091888 2.523896 3.108951 9 H 2.194356 2.194229 1.092882 3.099004 2.477563 6 7 8 9 6 H 0.000000 7 H 1.854688 0.000000 8 H 3.092286 2.492523 0.000000 9 H 2.492591 3.120202 1.854733 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871716 -0.000467 0.000002 2 6 0 -0.450912 -0.722056 -0.006424 3 6 0 -0.450114 0.722542 0.006416 4 1 0 1.474734 -0.024188 0.911322 5 1 0 1.474773 0.022567 -0.911311 6 1 0 -0.716068 -1.230562 -0.935590 7 1 0 -0.672251 -1.260797 0.918334 8 1 0 -0.714602 1.231307 0.935622 9 1 0 -0.670727 1.261558 -0.918344 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1263573 19.8559968 12.9266821 Leave Link 202 at Tue Mar 17 17:00:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.2721254119 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 Tue Mar 17 17:00:33 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= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 17:00:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 17:00:36 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.967327600051 Leave Link 401 at Tue Mar 17 17:00:39 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. Integral symmetry usage will be decided dynamically. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950264. IEnd= 111710 IEndB= 111710 NGot= 157286400 MDV= 149071667 LenX= 149071667 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= -116.270964047430 DIIS: error= 1.11D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -116.270964047430 IErMin= 1 ErrMin= 1.11D-01 ErrMax= 1.11D-01 EMaxC= 1.00D-01 BMatC= 2.89D+00 BMatP= 2.89D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.22D-02 MaxDP=2.48D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.725922246980 Delta-E= -1.454958199550 Rises=F Damp=F DIIS: error= 5.31D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.725922246980 IErMin= 2 ErrMin= 5.31D-02 ErrMax= 5.31D-02 EMaxC= 1.00D-01 BMatC= 5.79D-01 BMatP= 2.89D+00 IDIUse=3 WtCom= 4.69D-01 WtEn= 5.31D-01 Coeff-Com: 0.146D+00 0.854D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.686D-01 0.931D+00 Gap= 0.411 Goal= None Shift= 0.000 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=1.39D-01 DE=-1.45D+00 OVMax= 1.92D-01 Cycle 3 Pass 0 IDiag 1: E= -117.664607730007 Delta-E= 0.061314516973 Rises=F Damp=F DIIS: error= 6.37D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.725922246980 IErMin= 2 ErrMin= 5.31D-02 ErrMax= 6.37D-02 EMaxC= 1.00D-01 BMatC= 8.40D-01 BMatP= 5.79D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.572D+00 0.428D+00 Coeff: 0.000D+00 0.572D+00 0.428D+00 Gap= 0.336 Goal= None Shift= 0.000 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=5.68D-03 MaxDP=6.05D-02 DE= 6.13D-02 OVMax= 1.02D-01 Cycle 4 Pass 0 IDiag 1: E= -117.893699643735 Delta-E= -0.229091913728 Rises=F Damp=F DIIS: error= 3.27D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.893699643735 IErMin= 4 ErrMin= 3.27D-03 ErrMax= 3.27D-03 EMaxC= 1.00D-01 BMatC= 2.51D-03 BMatP= 5.79D-01 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.27D-02 Coeff-Com: -0.927D-03 0.882D-01 0.310D-01 0.882D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.897D-03 0.854D-01 0.300D-01 0.886D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.16D-04 MaxDP=4.14D-03 DE=-2.29D-01 OVMax= 6.72D-03 Cycle 5 Pass 0 IDiag 1: E= -117.894367813447 Delta-E= -0.000668169712 Rises=F Damp=F DIIS: error= 4.79D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.894367813447 IErMin= 5 ErrMin= 4.79D-04 ErrMax= 4.79D-04 EMaxC= 1.00D-01 BMatC= 3.11D-05 BMatP= 2.51D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.79D-03 Coeff-Com: 0.735D-05 0.193D-02-0.676D-02 0.166D+00 0.839D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.731D-05 0.192D-02-0.672D-02 0.165D+00 0.840D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=4.07D-05 MaxDP=4.52D-04 DE=-6.68D-04 OVMax= 9.20D-04 Cycle 6 Pass 0 IDiag 1: E= -117.894375316825 Delta-E= -0.000007503379 Rises=F Damp=F DIIS: error= 8.82D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.894375316825 IErMin= 6 ErrMin= 8.82D-05 ErrMax= 8.82D-05 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 3.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-04 0.511D-03-0.301D-02 0.634D-01 0.349D+00 0.590D+00 Coeff: 0.167D-04 0.511D-03-0.301D-02 0.634D-01 0.349D+00 0.590D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=9.27D-06 MaxDP=2.51D-04 DE=-7.50D-06 OVMax= 3.37D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.894348942761 Delta-E= 0.000026374064 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.894348942761 IErMin= 1 ErrMin= 3.34D-05 ErrMax= 3.34D-05 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=9.27D-06 MaxDP=2.51D-04 DE= 2.64D-05 OVMax= 2.36D-04 Cycle 8 Pass 1 IDiag 1: E= -117.894348893170 Delta-E= 0.000000049591 Rises=F Damp=F DIIS: error= 4.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.894348942761 IErMin= 1 ErrMin= 3.34D-05 ErrMax= 4.73D-05 EMaxC= 1.00D-01 BMatC= 4.78D-07 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D+00 0.430D+00 Coeff: 0.570D+00 0.430D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=8.30D-05 DE= 4.96D-08 OVMax= 1.39D-04 Cycle 9 Pass 1 IDiag 1: E= -117.894349014737 Delta-E= -0.000000121567 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.894349014737 IErMin= 3 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 6.92D-10 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-01 0.575D-01 0.895D+00 Coeff: 0.471D-01 0.575D-01 0.895D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=4.30D-06 DE=-1.22D-07 OVMax= 5.08D-06 Cycle 10 Pass 1 IDiag 1: E= -117.894349014896 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 7.25D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.894349014896 IErMin= 4 ErrMin= 7.25D-07 ErrMax= 7.25D-07 EMaxC= 1.00D-01 BMatC= 9.00D-11 BMatP= 6.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-02 0.311D-02 0.295D+00 0.708D+00 Coeff: -0.621D-02 0.311D-02 0.295D+00 0.708D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=7.94D-08 MaxDP=1.35D-06 DE=-1.59D-10 OVMax= 1.62D-06 Cycle 11 Pass 1 IDiag 1: E= -117.894349014916 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.894349014916 IErMin= 5 ErrMin= 3.20D-07 ErrMax= 3.20D-07 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 9.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-02-0.200D-02 0.106D+00 0.382D+00 0.520D+00 Coeff: -0.656D-02-0.200D-02 0.106D+00 0.382D+00 0.520D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=4.16D-07 DE=-1.96D-11 OVMax= 5.71D-07 Cycle 12 Pass 1 IDiag 1: E= -117.894349014921 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.01D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.894349014921 IErMin= 6 ErrMin= 6.01D-09 ErrMax= 6.01D-09 EMaxC= 1.00D-01 BMatC= 8.38D-15 BMatP= 2.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03-0.139D-03-0.133D-02 0.123D-02 0.109D-01 0.989D+00 Coeff: -0.108D-03-0.139D-03-0.133D-02 0.123D-02 0.109D-01 0.989D+00 Gap= 0.346 Goal= None Shift= 0.000 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.13D-09 MaxDP=1.28D-08 DE=-5.09D-12 OVMax= 2.29D-08 SCF Done: E(UB+HF-LYP) = -117.894349015 A.U. after 12 cycles Convg = 0.1130D-08 -V/T = 2.0079 S**2 = 0.0000 KE= 1.169680677494D+02 PE=-4.247872198587D+02 EE= 1.136526776824D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 17:00:56 2009, MaxMem= 157286400 cpu: 15.0 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Tue Mar 17 17:00:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 17:00:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 17:01:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 17:02:03 2009, MaxMem= 157286400 cpu: 60.6 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. 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. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.82D-15 Conv= 1.00D-12. Inverted reduced A of dimension 150 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 31.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 17:02:59 2009, MaxMem= 157286400 cpu: 51.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 17:03:01 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 17:03:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second 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 Tue Mar 17 17:03:59 2009, MaxMem= 157286400 cpu: 54.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.05719172D-02 2.51258543D-05 2.71765056D-06 Polarizability= 3.22809803D+01-1.90242367D-04 3.06003042D+01 -1.56248289D-04-1.62918523D-01 3.06330124D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004999907 -0.008183068 -0.000112405 2 6 0.029503133 -0.024996028 0.008012042 3 6 -0.035569876 0.015099965 -0.008153171 4 1 0.000902061 0.001767553 -0.001060145 5 1 0.001152651 0.001584842 0.001106791 6 1 0.004453182 0.000791402 -0.001186159 7 1 0.003608481 0.004364400 0.002392290 8 1 -0.001331704 0.004315140 0.001257969 9 1 0.002281980 0.005255793 -0.002257211 ------------------------------------------------------------------- Cartesian Forces: Max 0.035569876 RMS 0.011123529 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.335721D+00 2 0.186464D+00 0.523739D+00 3 -0.636423D-01 0.390271D-01 0.636706D+00 4 -0.173492D+00 -0.115442D+00 -0.621784D-02 0.687063D+00 5 -0.637055D-01 -0.676928D-01 -0.920913D-02 -0.892024D-01 0.251798D+00 6 -0.987077D-02 -0.162384D-01 -0.698736D-01 0.150147D-01 0.254198D-01 7 -0.172285D-01 0.156884D-01 0.635671D-02 -0.241669D+00 0.126690D+00 8 -0.360518D-01 -0.224637D+00 0.613082D-02 0.171390D+00 -0.909491D-01 9 0.991292D-02 0.132217D-01 -0.692112D-01 -0.368333D-01 0.195802D-01 10 -0.420016D-01 -0.280240D-01 -0.319100D-01 -0.363650D-02 -0.148945D-01 11 -0.289536D-01 -0.119174D+00 -0.124394D+00 0.651953D-03 -0.406948D-02 12 -0.344783D-01 -0.128253D+00 -0.254118D+00 0.140808D-02 0.116184D-02 13 -0.826664D-01 -0.515176D-01 0.974527D-01 -0.999668D-02 -0.966613D-02 14 -0.505850D-01 -0.845330D-01 0.877042D-01 0.116257D-02 -0.485374D-02 15 0.997435D-01 0.917337D-01 -0.248091D+00 -0.393839D-02 -0.378576D-02 16 -0.977765D-02 0.732462D-03 -0.156900D-01 -0.904088D-01 0.293285D-03 17 -0.805649D-02 -0.180685D-02 -0.243808D-01 0.116508D-02 -0.350693D-01 18 0.147857D-02 0.681356D-03 0.176319D-02 -0.105205D+00 -0.689202D-02 19 -0.139464D-01 0.231263D-02 0.125369D-01 -0.153682D+00 0.268064D-01 20 -0.159389D-01 0.156451D-02 0.213091D-01 0.289122D-01 -0.397897D-01 21 -0.259006D-02 -0.226427D-03 0.485185D-03 0.138749D+00 -0.309014D-01 22 -0.667136D-03 -0.359834D-02 0.144992D-01 -0.359846D-02 0.108533D-01 23 0.515336D-02 -0.115730D-01 0.248454D-01 0.118196D-02 -0.510267D-02 24 0.137926D-03 -0.194078D-02 0.241308D-02 0.118160D-02 -0.348154D-03 25 0.405804D-02 -0.661542D-02 -0.133853D-01 -0.105801D-01 0.128253D-01 26 0.116738D-01 -0.158872D-01 -0.210331D-01 0.181367D-03 -0.427075D-02 27 -0.691453D-03 0.199497D-02 -0.730821D-04 -0.415818D-02 0.497465D-02 6 7 8 9 10 6 0.656753D+00 7 -0.336593D-01 0.414146D+00 8 0.257744D-01 -0.227755D+00 0.526339D+00 9 -0.763359D-01 -0.234938D-01 -0.303907D-01 0.655178D+00 10 -0.260967D-01 -0.265001D-02 0.467364D-02 0.126327D-01 0.460007D-01 11 0.242343D-02 -0.558751D-02 -0.120279D-01 -0.225163D-01 0.321685D-01 12 -0.180267D-02 0.136257D-02 0.491756D-02 0.595569D-02 0.367116D-01 13 0.254074D-01 0.195944D-02 0.371646D-02 -0.138872D-01 0.186011D-02 14 -0.124598D-02 -0.123999D-01 -0.989571D-02 0.218394D-01 0.729542D-02 15 0.612960D-02 -0.600797D-03 -0.190031D-02 -0.157307D-02 0.958689D-02 16 -0.991695D-01 -0.949057D-02 -0.159937D-02 -0.146597D-01 -0.253649D-02 17 -0.765470D-02 0.741775D-02 0.439093D-03 0.266406D-01 -0.490579D-02 18 -0.294193D+00 0.904110D-03 -0.865321D-03 -0.163906D-02 0.181458D-03 19 0.132728D+00 -0.108933D-01 -0.187264D-03 0.109916D-01 0.168866D-02 20 -0.299998D-01 0.131177D-01 -0.357259D-02 -0.233347D-01 0.278656D-02 21 -0.224396D+00 -0.626157D-02 0.125709D-02 0.532082D-02 -0.496057D-03 22 -0.302016D-01 -0.461157D-01 0.227560D-01 -0.346725D-01 0.144564D-03 23 0.918601D-03 0.220136D-01 -0.823182D-01 0.964078D-01 -0.217169D-02 24 -0.198940D-02 -0.381064D-01 0.101455D+00 -0.291249D+00 -0.471774D-03 25 0.258476D-01 -0.880581D-01 0.630578D-01 0.900093D-01 0.113051D-02 26 0.602666D-03 0.608147D-01 -0.103377D+00 -0.101448D+00 0.307197D-02 27 0.570865D-02 0.934985D-01 -0.106378D+00 -0.226446D+00 -0.138245D-03 11 12 13 14 15 11 0.129083D+00 12 0.134399D+00 0.262661D+00 13 0.269476D-02 -0.475031D-02 0.885197D-01 14 0.701962D-02 -0.127549D-01 0.558020D-01 0.930009D-01 15 0.105338D-01 -0.165406D-01 -0.104134D+00 -0.964612D-01 0.256221D+00 16 0.126144D-02 -0.322902D-03 0.185229D-02 -0.130521D-02 -0.187292D-03 17 0.268989D-03 -0.493493D-03 0.277879D-02 0.431642D-03 0.846948D-03 18 0.291668D-03 0.601430D-03 -0.933318D-04 0.418257D-03 0.118004D-02 19 -0.115731D-02 0.556667D-03 -0.256540D-02 0.119769D-02 -0.789742D-03 20 0.238453D-03 0.212153D-03 -0.487388D-02 0.220033D-03 -0.829367D-03 21 -0.642357D-03 0.148902D-02 -0.172571D-03 0.145131D-03 0.571403D-03 22 0.191894D-02 -0.813829D-03 0.116313D-02 -0.302110D-02 0.238788D-03 23 0.216227D-02 -0.224601D-03 0.314381D-02 -0.343576D-02 0.469014D-03 24 -0.631729D-04 0.115842D-02 -0.106934D-03 -0.413243D-03 0.605817D-03 25 -0.299714D-02 0.326406D-03 -0.126199D-03 0.185355D-02 0.812877D-04 26 -0.350079D-02 0.103567D-02 -0.207826D-02 0.204594D-02 -0.606798D-03 27 -0.323765D-04 0.595788D-03 0.284530D-03 0.768327D-03 0.149711D-02 16 17 18 19 20 16 0.101046D+00 17 0.400224D-03 0.369862D-01 18 0.113565D+00 0.708850D-02 0.303909D+00 19 0.101708D-01 -0.159486D-02 -0.104760D-01 0.170149D+00 20 0.353070D-03 -0.145025D-02 -0.573067D-04 -0.269390D-01 0.423555D-01 21 0.171185D-01 -0.212664D-02 -0.138811D-01 -0.145350D+00 0.316605D-01 22 -0.240642D-02 0.535507D-02 -0.636101D-03 0.131350D-02 -0.268063D-02 23 -0.140563D-02 -0.406224D-03 -0.278781D-03 0.113465D-02 0.819972D-03 24 -0.108352D-03 0.735998D-03 0.773911D-03 0.493079D-03 -0.122257D-03 25 0.155073D-02 -0.255978D-02 0.281275D-03 -0.223493D-02 0.526284D-02 26 0.126972D-02 0.606719D-03 -0.386354D-03 -0.157295D-02 -0.386004D-03 27 -0.546132D-03 -0.656418D-03 0.148593D-02 -0.690782D-03 0.116170D-02 21 22 23 24 25 21 0.228297D+00 22 0.280052D-03 0.487832D-01 23 0.785547D-03 -0.252272D-01 0.924877D-01 24 0.150988D-02 0.415756D-01 -0.109016D+00 0.300684D+00 25 -0.127718D-02 0.138330D-02 -0.382285D-02 -0.459468D-02 0.928768D-01 26 0.485567D-04 -0.635607D-02 0.736599D-02 0.971318D-02 -0.670043D-01 27 0.604116D-03 0.973044D-02 -0.139066D-01 -0.139065D-01 -0.972887D-01 26 27 26 0.117403D+00 27 0.112074D+00 0.230534D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.365434D+00 2 0.908150D-01 0.365461D+00 3 0.133499D-02 0.142836D-02 0.353393D+00 4 0.142753D-02 0.133580D-02 0.213432D-02 0.353391D+00 5 0.673429D-02 -0.195916D-02 -0.605828D-03 0.592580D-03 0.354876D+00 6 0.656699D-02 -0.204118D-02 0.656240D-03 -0.589749D-03 0.928251D-03 7 -0.195916D-02 0.673572D-02 0.592921D-03 -0.605925D-03 -0.714681D-03 8 -0.204172D-02 0.656856D-02 -0.589771D-03 0.656608D-03 0.595348D-03 9 0.283025D+00 0.282999D+00 -0.526689D-02 -0.526707D-02 0.790841D-02 10 -0.580422D-01 -0.639345D-01 0.135186D-02 -0.334854D-02 0.182843D-03 11 -0.541943D-01 -0.603142D-01 -0.346890D-02 0.127579D-02 -0.377946D-02 12 -0.603122D-01 -0.541814D-01 0.127574D-02 -0.346906D-02 -0.332969D-02 13 -0.639364D-01 -0.580311D-01 -0.334880D-02 0.135148D-02 -0.422940D-03 14 0.390850D-01 0.390795D-01 0.440721D-02 0.440740D-02 0.151724D-02 15 0.148769D-01 -0.576314D-03 0.183616D-02 -0.188012D-02 -0.228387D-03 16 0.178641D-01 -0.171296D-02 -0.175372D-02 0.200032D-02 -0.741772D-02 17 -0.262366D-01 0.125659D-02 0.137216D-03 0.982400D-04 0.659695D-02 18 -0.576051D-03 0.148862D-01 -0.188085D-02 0.183695D-02 -0.111040D-02 19 -0.171614D-02 0.178734D-01 0.200074D-02 -0.175441D-02 0.185703D-03 20 0.125715D-02 -0.262423D-01 0.983559D-04 0.137184D-03 0.497585D-03 21 0.269114D-02 0.124944D-02 -0.162255D-02 0.129235D-02 0.241406D-02 22 0.121949D-03 0.449487D-03 -0.131340D-02 0.163898D-02 0.375698D-02 23 0.583396D-01 0.674239D-01 -0.260254D-02 -0.324642D-02 0.103189D-02 24 0.557704D-01 0.666240D-01 -0.229338D-02 -0.289978D-02 0.237480D-02 25 -0.559968D-01 -0.678849D-01 0.291202D-02 0.231587D-02 -0.206674D-02 26 -0.585660D-01 -0.686849D-01 0.322118D-02 0.266251D-02 -0.723829D-03 27 0.125039D-02 0.268830D-02 0.129258D-02 -0.162239D-02 0.325066D-02 28 0.448389D-03 0.126559D-03 0.163888D-02 -0.131327D-02 0.292397D-02 29 -0.678893D-01 -0.559951D-01 0.231571D-02 0.291204D-02 -0.176392D-02 30 -0.686913D-01 -0.585569D-01 0.266202D-02 0.322116D-02 -0.209060D-02 31 0.674312D-01 0.583311D-01 -0.324607D-02 -0.260241D-02 0.161095D-02 32 0.666292D-01 0.557694D-01 -0.289977D-02 -0.229329D-02 0.128426D-02 6 7 8 9 10 6 0.352994D+00 7 0.595482D-03 0.354890D+00 8 -0.798657D-03 0.926289D-03 0.353013D+00 9 0.658015D-02 0.790783D-02 0.657992D-02 0.106365D+01 10 -0.361734D-02 -0.423059D-03 -0.299182D-02 -0.245430D+00 0.913758D-01 11 0.626186D-03 -0.332961D-02 -0.131759D-03 -0.230609D+00 0.302070D-01 12 -0.131700D-03 -0.377944D-02 0.626412D-03 -0.230582D+00 0.660971D-01 13 -0.299175D-02 0.183303D-03 -0.361722D-02 -0.245411D+00 0.520138D-01 14 0.129471D-02 0.151718D-02 0.129466D-02 0.184717D+00 -0.546884D-01 15 -0.766623D-02 -0.111005D-02 0.345644D-04 -0.529256D-02 0.624563D-02 16 0.345841D-04 0.185305D-03 -0.106994D-02 -0.575404D-02 -0.269066D-02 17 0.651718D-02 0.497776D-03 0.514583D-03 -0.132829D-01 0.249567D-02 18 0.348222D-04 -0.226179D-03 -0.766607D-02 -0.529158D-02 0.545334D-03 19 -0.106992D-02 -0.741759D-02 0.365042D-04 -0.575788D-02 0.179223D-02 20 0.514351D-03 0.659468D-02 0.651483D-02 -0.132858D-01 0.301555D-02 21 -0.357696D-02 0.325073D-02 -0.276253D-02 0.220546D-01 -0.257389D-02 22 -0.224005D-02 0.292402D-02 -0.321913D-02 -0.143333D-01 0.607481D-02 23 0.419579D-03 0.161059D-02 0.186480D-02 0.239867D+00 -0.540668D-01 24 0.175650D-02 0.128388D-02 0.140820D-02 0.203479D+00 -0.454181D-01 25 -0.211276D-02 -0.176383D-02 -0.894334D-03 -0.205560D+00 0.442119D-01 26 -0.775840D-03 -0.209055D-02 -0.135094D-02 -0.241948D+00 0.528606D-01 27 -0.276281D-02 0.241383D-02 -0.357722D-02 0.220535D-01 0.238611D-01 28 -0.321909D-02 0.375722D-02 -0.224032D-02 -0.143303D-01 0.319115D-01 29 -0.894719D-03 -0.206689D-02 -0.211292D-02 -0.205561D+00 0.393282D-01 30 -0.135100D-02 -0.723505D-03 -0.776016D-03 -0.241945D+00 0.473786D-01 31 0.186458D-02 0.103163D-02 0.419398D-03 0.239867D+00 -0.526715D-01 32 0.140830D-02 0.237502D-02 0.175630D-02 0.203483D+00 -0.446211D-01 11 12 13 14 15 11 0.848660D-01 12 0.456190D-01 0.848547D-01 13 0.660991D-01 0.301967D-01 0.913668D-01 14 -0.521269D-01 -0.521227D-01 -0.546852D-01 0.609406D-01 15 -0.311212D-02 0.155329D-02 0.545770D-03 -0.123596D-02 0.954323D-01 16 0.633415D-02 0.637990D-03 0.179081D-02 -0.152998D-02 -0.328984D-01 17 0.231534D-02 0.273812D-02 0.301517D-02 -0.151522D-02 -0.401180D-01 18 0.155336D-02 -0.311254D-02 0.624561D-02 -0.123590D-02 -0.497680D-02 19 0.638280D-03 0.633494D-02 -0.269004D-02 -0.153053D-02 0.629716D-02 20 0.273969D-02 0.231566D-02 0.249612D-02 -0.151573D-02 -0.519271D-03 21 -0.765543D-02 -0.334023D-01 0.238604D-01 0.368904D-02 -0.776313D-02 22 0.402671D-03 -0.260178D-01 0.319117D-01 -0.237559D-02 0.316082D-02 23 -0.488947D-01 -0.437263D-01 -0.526676D-01 0.325055D-01 -0.108360D-01 24 -0.408366D-01 -0.363418D-01 -0.446163D-01 0.264409D-01 0.879541D-04 25 0.430000D-01 0.425577D-01 0.393240D-01 -0.267752D-01 -0.791644D-02 26 0.510581D-01 0.499422D-01 0.473753D-01 -0.328399D-01 0.300751D-02 27 -0.334033D-01 -0.765451D-02 -0.257320D-02 0.368870D-02 0.175849D-02 28 -0.260182D-01 0.401597D-03 0.607383D-02 -0.237509D-02 0.264355D-02 29 0.425628D-01 0.429953D-01 0.442083D-01 -0.267759D-01 -0.319711D-02 30 0.499478D-01 0.510514D-01 0.528553D-01 -0.328397D-01 -0.231205D-02 31 -0.437330D-01 -0.488886D-01 -0.540624D-01 0.325059D-01 -0.427886D-02 32 -0.363479D-01 -0.408325D-01 -0.454154D-01 0.264421D-01 -0.339380D-02 16 17 18 19 20 16 0.958036D-01 17 -0.405833D-01 0.612651D-01 18 0.629723D-02 -0.519899D-03 0.954531D-01 19 -0.521328D-02 -0.300075D-03 -0.328923D-01 0.958222D-01 20 -0.300182D-03 0.609385D-03 -0.401238D-01 -0.405862D-01 0.612602D-01 21 -0.391950D-02 -0.346491D-03 0.175840D-02 -0.257059D-02 0.223344D-05 22 0.858995D-02 0.307332D-03 0.264308D-02 -0.178444D-02 -0.108692D-04 23 -0.386054D-02 -0.295964D-02 -0.427863D-02 0.233579D-02 -0.339445D-02 24 0.864891D-02 -0.230582D-02 -0.339395D-02 0.312194D-02 -0.340755D-02 25 -0.722757D-03 0.227552D-02 -0.319765D-02 0.338805D-02 0.348768D-02 26 0.117867D-01 0.292935D-02 -0.231297D-02 0.417419D-02 0.347458D-02 27 -0.257072D-02 0.262146D-05 -0.776732D-02 -0.392316D-02 -0.346529D-03 28 -0.178508D-02 -0.109522D-04 0.316440D-02 0.859503D-02 0.305699D-03 29 0.338727D-02 0.348715D-02 -0.792053D-02 -0.726042D-03 0.227679D-02 30 0.417291D-02 0.347358D-02 0.301119D-02 0.117921D-01 0.292902D-02 31 0.233659D-02 -0.339376D-02 -0.108400D-01 -0.386577D-02 -0.295956D-02 32 0.312222D-02 -0.340734D-02 0.917690D-04 0.865241D-02 -0.230733D-02 21 22 23 24 25 21 0.454922D-01 22 0.301037D-01 0.455813D-01 23 0.132253D-01 -0.103655D-01 0.719812D-01 24 -0.216319D-02 0.511204D-02 0.483905D-01 0.556657D-01 25 0.308633D-02 -0.399960D-02 -0.398993D-01 -0.469853D-01 0.564385D-01 26 -0.123021D-01 0.114779D-01 -0.634901D-01 -0.397100D-01 0.493525D-01 27 0.167216D-01 0.156628D-01 0.330525D-02 0.224641D-02 -0.546969D-02 28 0.156627D-01 0.167016D-01 -0.482379D-02 -0.378492D-02 0.689532D-03 29 -0.546983D-02 0.689990D-03 -0.454892D-01 -0.393294D-01 0.415480D-01 30 -0.652878D-02 0.172877D-02 -0.536183D-01 -0.453607D-01 0.477072D-01 31 0.330568D-02 -0.482420D-02 0.549599D-01 0.468300D-01 -0.454894D-01 32 0.224674D-02 -0.378542D-02 0.468309D-01 0.407987D-01 -0.393302D-01 26 27 28 29 30 26 0.731326D-01 27 -0.652854D-02 0.454952D-01 28 0.172841D-02 0.301036D-01 0.455824D-01 29 0.477078D-01 0.308822D-02 -0.400104D-02 0.564402D-01 30 0.559647D-01 -0.123034D-01 0.114777D-01 0.493509D-01 0.731320D-01 31 -0.536193D-01 0.132269D-01 -0.103655D-01 -0.398981D-01 -0.634905D-01 32 -0.453624D-01 -0.216468D-02 0.511328D-02 -0.469874D-01 -0.397094D-01 31 32 31 0.719824D-01 32 0.483900D-01 0.556680D-01 Leave Link 716 at Tue Mar 17 17:04:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062356674 RMS 0.015314532 Search for a local minimum. Step number 28 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 5.90D-01 RLast= 1.01D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01900 0.01927 0.02165 0.04554 0.04610 Eigenvalues --- 0.06919 0.10791 0.11127 0.11648 0.12070 Eigenvalues --- 0.14507 0.14624 0.28370 0.28605 0.35108 Eigenvalues --- 0.35245 0.35499 0.35560 0.35631 0.35737 Eigenvalues --- 1.866151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.53785747D-03. Quintic linear search produced a step of -0.26784. Iteration 1 RMS(Cart)= 0.03906910 RMS(Int)= 0.00579975 Iteration 2 RMS(Cart)= 0.00178357 RMS(Int)= 0.00555273 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00555272 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00555272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84721 0.02324 -0.01254 0.02330 0.01076 2.85797 R2 2.84717 0.02325 -0.01251 0.02332 0.01081 2.85798 R3 2.06551 -0.00022 0.00062 -0.00120 -0.00058 2.06493 R4 2.06551 -0.00022 0.00061 -0.00120 -0.00058 2.06493 R5 2.06338 0.00076 -0.00129 0.00317 0.00188 2.06526 R6 2.06526 -0.00016 -0.00168 0.00165 -0.00003 2.06524 R7 2.06337 0.00077 -0.00129 0.00318 0.00189 2.06526 R8 2.06525 -0.00015 -0.00168 0.00167 -0.00001 2.06524 A1 0.99999 0.06236 0.03220 0.01444 0.04726 1.04725 A2 2.06857 -0.01379 -0.00294 -0.00556 -0.00777 2.06080 A3 2.08389 -0.01518 -0.00156 -0.02580 -0.02744 2.05645 A4 2.08390 -0.01518 -0.00156 -0.02581 -0.02745 2.05645 A5 2.06859 -0.01379 -0.00296 -0.00558 -0.00779 2.06080 A6 1.97275 0.01208 -0.00714 0.03218 0.02506 1.99781 A7 2.02622 0.00353 0.02098 0.00443 0.03687 2.06309 A8 1.99354 0.00732 0.03008 0.03090 0.07243 2.06597 A9 2.02784 -0.00694 0.00951 -0.07101 -0.04753 1.98031 A10 2.02610 0.00354 0.02103 0.00448 0.03701 2.06312 A11 1.99344 0.00733 0.03014 0.03093 0.07256 2.06600 A12 2.02794 -0.00695 0.00946 -0.07114 -0.04766 1.98028 D1 1.91037 0.00126 -0.06955 0.04513 -0.02232 1.88804 D2 -1.94002 0.00338 0.08017 -0.02933 0.04824 -1.89177 D3 -2.48156 0.01168 -0.05831 0.02105 -0.03500 -2.51656 D4 -0.04876 0.01379 0.09140 -0.05342 0.03556 -0.01319 D5 0.04583 -0.01366 -0.07971 0.03351 -0.04352 0.00230 D6 2.47863 -0.01154 0.07001 -0.04096 0.02704 2.50567 D7 1.91039 0.00126 -0.06969 0.04523 -0.02236 1.88803 D8 -1.94011 0.00339 0.08029 -0.02936 0.04834 -1.89177 D9 0.04588 -0.01366 -0.07987 0.03359 -0.04359 0.00229 D10 2.47857 -0.01154 0.07012 -0.04100 0.02710 2.50567 D11 -2.48156 0.01167 -0.05845 0.02116 -0.03501 -2.51658 D12 -0.04887 0.01380 0.09154 -0.05343 0.03568 -0.01319 Item Value Threshold Converged? Maximum Force 0.062357 0.000450 NO RMS Force 0.015315 0.000300 NO Maximum Displacement 0.099122 0.001800 NO RMS Displacement 0.039913 0.001200 NO Predicted change in Energy=-3.078522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 17:04:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206405 -0.331021 -0.002174 2 6 0 1.114193 0.394034 0.130425 3 6 0 -0.158351 1.177185 -0.103603 4 1 0 -0.392060 -0.898143 -0.917558 5 1 0 -0.638754 -0.772311 0.899137 6 1 0 1.579321 0.443691 1.118147 7 1 0 1.835462 0.312993 -0.686631 8 1 0 -0.312983 1.634167 -1.084246 9 1 0 -0.568161 1.766449 0.720536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512371 0.000000 3 C 1.512377 1.512436 0.000000 4 H 1.092714 2.244279 2.241457 0.000000 5 H 1.092714 2.241451 2.244284 1.837681 0.000000 6 H 2.245911 1.092888 2.247263 3.135436 2.538993 7 H 2.247767 1.092876 2.249898 2.545984 3.132777 8 H 2.245931 2.247262 1.092889 2.539022 3.135455 9 H 2.247789 2.249903 1.092877 3.132796 2.546014 6 7 8 9 6 H 0.000000 7 H 1.827543 0.000000 8 H 3.138245 2.553314 0.000000 9 H 2.553323 3.141664 1.827526 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001374 0.873471 0.000000 2 6 0 0.755530 -0.437449 0.000637 3 6 0 -0.756903 -0.435077 -0.000638 4 1 0 -0.002663 1.464880 0.918828 5 1 0 0.007273 1.464865 -0.918827 6 1 0 1.274311 -0.735380 -0.913971 7 1 0 1.276695 -0.736312 0.913571 8 1 0 -1.276615 -0.731403 0.913963 9 1 0 -1.279010 -0.732323 -0.913561 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9854738 19.9258422 12.4739128 Leave Link 202 at Tue Mar 17 17:04:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.3103715162 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 Tue Mar 17 17:04:06 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= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 17:04:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 17:04:09 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 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= -117.964400485050 Leave Link 401 at Tue Mar 17 17:04:11 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. Integral symmetry usage will be decided dynamically. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950264. IEnd= 111710 IEndB= 111710 NGot= 157286400 MDV= 149071667 LenX= 149071667 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= -115.607424328412 DIIS: error= 7.70D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -115.607424328412 IErMin= 1 ErrMin= 7.70D-02 ErrMax= 7.70D-02 EMaxC= 1.00D-01 BMatC= 2.37D+00 BMatP= 2.37D+00 IDIUse=3 WtCom= 2.30D-01 WtEn= 7.70D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.76D-02 MaxDP=3.68D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.741319929414 Delta-E= -2.133895601002 Rises=F Damp=F DIIS: error= 5.18D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.741319929414 IErMin= 2 ErrMin= 5.18D-02 ErrMax= 5.18D-02 EMaxC= 1.00D-01 BMatC= 5.33D-01 BMatP= 2.37D+00 IDIUse=3 WtCom= 4.82D-01 WtEn= 5.18D-01 Coeff-Com: 0.163D+00 0.837D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.784D-01 0.922D+00 Gap= 0.423 Goal= None Shift= 0.000 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=9.81D-03 MaxDP=1.34D-01 DE=-2.13D+00 OVMax= 1.85D-01 Cycle 3 Pass 0 IDiag 1: E= -117.693416936788 Delta-E= 0.047902992626 Rises=F Damp=F DIIS: error= 6.08D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.741319929414 IErMin= 2 ErrMin= 5.18D-02 ErrMax= 6.08D-02 EMaxC= 1.00D-01 BMatC= 7.43D-01 BMatP= 5.33D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.562D+00 0.438D+00 Coeff: 0.000D+00 0.562D+00 0.438D+00 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=5.32D-03 MaxDP=5.92D-02 DE= 4.79D-02 OVMax= 9.70D-02 Cycle 4 Pass 0 IDiag 1: E= -117.897462362732 Delta-E= -0.204045425944 Rises=F Damp=F DIIS: error= 2.53D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897462362732 IErMin= 4 ErrMin= 2.53D-03 ErrMax= 2.53D-03 EMaxC= 1.00D-01 BMatC= 1.57D-03 BMatP= 5.33D-01 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.53D-02 Coeff-Com: 0.109D-03 0.836D-01 0.388D-01 0.878D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.106D-03 0.815D-01 0.378D-01 0.881D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.54D-04 MaxDP=3.06D-03 DE=-2.04D-01 OVMax= 5.64D-03 Cycle 5 Pass 0 IDiag 1: E= -117.897874283874 Delta-E= -0.000411921141 Rises=F Damp=F DIIS: error= 5.30D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.897874283874 IErMin= 5 ErrMin= 5.30D-04 ErrMax= 5.30D-04 EMaxC= 1.00D-01 BMatC= 3.19D-05 BMatP= 1.57D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 Coeff-Com: 0.216D-04 0.119D-02-0.655D-02 0.168D+00 0.837D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.215D-04 0.118D-02-0.652D-02 0.167D+00 0.838D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=3.59D-05 MaxDP=3.52D-04 DE=-4.12D-04 OVMax= 7.05D-04 Cycle 6 Pass 0 IDiag 1: E= -117.897882019073 Delta-E= -0.000007735199 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.897882019073 IErMin= 6 ErrMin= 3.62D-05 ErrMax= 3.62D-05 EMaxC= 1.00D-01 BMatC= 4.25D-07 BMatP= 3.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-05 0.166D-03-0.164D-02 0.321D-01 0.182D+00 0.787D+00 Coeff: -0.167D-05 0.166D-03-0.164D-02 0.321D-01 0.182D+00 0.787D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=5.81D-06 MaxDP=1.08D-04 DE=-7.74D-06 OVMax= 1.81D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.897838809295 Delta-E= 0.000043209778 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897838809295 IErMin= 1 ErrMin= 2.71D-05 ErrMax= 2.71D-05 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 2.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=5.81D-06 MaxDP=1.08D-04 DE= 4.32D-05 OVMax= 1.91D-04 Cycle 8 Pass 1 IDiag 1: E= -117.897838768029 Delta-E= 0.000000041266 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.897838809295 IErMin= 1 ErrMin= 2.71D-05 ErrMax= 3.69D-05 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 2.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D+00 0.435D+00 Coeff: 0.565D+00 0.435D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=8.82D-05 DE= 4.13D-08 OVMax= 1.11D-04 Cycle 9 Pass 1 IDiag 1: E= -117.897838876444 Delta-E= -0.000000108416 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.897838876444 IErMin= 3 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 2.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.723D-02 0.326D-01 0.960D+00 Coeff: 0.723D-02 0.326D-01 0.960D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=3.02D-06 DE=-1.08D-07 OVMax= 3.69D-06 Cycle 10 Pass 1 IDiag 1: E= -117.897838876567 Delta-E= -0.000000000123 Rises=F Damp=F DIIS: error= 4.73D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897838876567 IErMin= 4 ErrMin= 4.73D-07 ErrMax= 4.73D-07 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 5.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.980D-02 0.172D-02 0.315D+00 0.693D+00 Coeff: -0.980D-02 0.172D-02 0.315D+00 0.693D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=5.47D-08 MaxDP=7.72D-07 DE=-1.23D-10 OVMax= 1.05D-06 Cycle 11 Pass 1 IDiag 1: E= -117.897838876578 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.897838876578 IErMin= 5 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 8.43D-12 BMatP= 4.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-02-0.331D-03 0.128D+00 0.372D+00 0.506D+00 Coeff: -0.540D-02-0.331D-03 0.128D+00 0.372D+00 0.506D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=2.39D-07 DE=-1.03D-11 OVMax= 3.81D-07 Cycle 12 Pass 1 IDiag 1: E= -117.897838876580 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.40D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.897838876580 IErMin= 6 ErrMin= 8.40D-09 ErrMax= 8.40D-09 EMaxC= 1.00D-01 BMatC= 8.94D-15 BMatP= 8.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-04-0.106D-03-0.493D-02-0.355D-02 0.209D-01 0.988D+00 Coeff: 0.444D-04-0.106D-03-0.493D-02-0.355D-02 0.209D-01 0.988D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.14D-09 MaxDP=1.13D-08 DE=-2.02D-12 OVMax= 2.06D-08 SCF Done: E(UB+HF-LYP) = -117.897838877 A.U. after 12 cycles Convg = 0.1136D-08 -V/T = 2.0091 S**2 = 0.0000 KE= 1.168361483744D+02 PE=-4.227797284467D+02 EE= 1.127353696795D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 17:04:28 2009, MaxMem= 157286400 cpu: 15.3 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Tue Mar 17 17:04:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 17:04:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 17:04:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 17:05:33 2009, MaxMem= 157286400 cpu: 58.8 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. 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. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.05D-15 Conv= 1.00D-12. Inverted reduced A of dimension 150 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 31.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 17:06:29 2009, MaxMem= 157286400 cpu: 54.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 17:06:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 17:06:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second 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 Tue Mar 17 17:07:29 2009, MaxMem= 157286400 cpu: 54.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.61187415D-06 1.16538060D-03 2.57792081D-07 Polarizability= 3.22182948D+01-2.54901978D-05 3.20845843D+01 -1.20262754D-02 1.03879910D-05 3.06493139D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000893551 0.001464858 0.000019738 2 6 -0.000513213 0.000164789 0.000016658 3 6 0.000382158 -0.000381059 -0.000019554 4 1 0.000090761 -0.000320772 0.000124700 5 1 -0.000325345 -0.000062276 -0.000129966 6 1 -0.000844163 0.000133988 0.000563579 7 1 -0.000770197 0.000268629 -0.000899226 8 1 0.000509154 -0.000682777 -0.000572575 9 1 0.000577295 -0.000585380 0.000896646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464858 RMS 0.000572057 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.331848D+00 2 0.175628D+00 0.509002D+00 3 -0.565807D-01 0.342502D-01 0.647690D+00 4 -0.174373D+00 -0.113601D+00 -0.601035D-02 0.621665D+00 5 -0.612724D-01 -0.616827D-01 -0.928309D-02 -0.139228D-01 0.217206D+00 6 -0.976646D-02 -0.165825D-01 -0.726176D-01 -0.396135D-02 0.292890D-01 7 -0.143669D-01 0.200421D-01 0.667504D-02 -0.163002D+00 0.663437D-01 8 -0.322896D-01 -0.222317D+00 0.612776D-02 0.118243D+00 -0.696021D-01 9 0.104123D-01 0.134396D-01 -0.719517D-01 -0.210989D-01 0.905617D-02 10 -0.440411D-01 -0.282747D-01 -0.349776D-01 -0.378002D-02 -0.140107D-01 11 -0.288762D-01 -0.115160D+00 -0.122431D+00 -0.588483D-04 -0.367525D-02 12 -0.371126D-01 -0.125956D+00 -0.258537D+00 0.118541D-02 0.102056D-02 13 -0.797567D-01 -0.489141D-01 0.944547D-01 -0.106346D-01 -0.983018D-02 14 -0.483100D-01 -0.854584D-01 0.896465D-01 -0.261673D-04 -0.424188D-02 15 0.966353D-01 0.931430D-01 -0.252525D+00 -0.375557D-02 -0.340180D-02 16 -0.873315D-02 0.101250D-02 -0.148608D-01 -0.929958D-01 -0.474668D-02 17 -0.639267D-02 -0.242813D-02 -0.241215D-01 -0.499769D-02 -0.340416D-01 18 0.221160D-02 0.774331D-03 0.221650D-02 -0.107111D+00 -0.134628D-01 19 -0.114927D-01 0.297727D-02 0.111096D-01 -0.164329D+00 0.141235D-01 20 -0.132200D-01 0.849865D-03 0.217523D-01 0.144589D-01 -0.350508D-01 21 -0.423588D-02 0.241878D-03 0.170868D-02 0.143166D+00 -0.175171D-01 22 -0.173856D-02 -0.300137D-02 0.146374D-01 -0.294911D-02 0.101980D-01 23 0.436504D-02 -0.100473D-01 0.239954D-01 0.169539D-03 -0.466632D-02 24 0.353399D-03 -0.260961D-02 0.284294D-02 0.112432D-02 -0.765774D-03 25 0.265341D-02 -0.586883D-02 -0.144473D-01 -0.960206D-02 0.131175D-01 26 0.103682D-01 -0.127582D-01 -0.199365D-01 -0.265763D-03 -0.424490D-02 27 -0.191703D-02 0.329919D-02 0.117234D-02 -0.353817D-02 0.506493D-02 6 7 8 9 10 6 0.649828D+00 7 -0.173841D-01 0.312573D+00 8 0.162997D-01 -0.170993D+00 0.527560D+00 9 -0.762130D-01 -0.355684D-01 -0.143732D-01 0.648541D+00 10 -0.264928D-01 -0.174411D-02 0.427613D-02 0.125541D-01 0.472870D-01 11 0.196519D-02 -0.496005D-02 -0.129450D-01 -0.228020D-01 0.319232D-01 12 -0.150523D-02 0.113397D-02 0.456802D-02 0.539728D-02 0.401041D-01 13 0.256199D-01 0.216980D-02 0.318019D-02 -0.136718D-01 0.189611D-02 14 -0.103701D-02 -0.113434D-01 -0.987748D-02 0.224097D-01 0.730102D-02 15 0.558784D-02 -0.555116D-03 -0.164976D-02 -0.125593D-02 0.929906D-02 16 -0.103093D+00 -0.836084D-02 -0.239104D-02 -0.129839D-01 -0.251670D-02 17 -0.134795D-01 0.702990D-02 0.392905D-03 0.252110D-01 -0.510892D-02 18 -0.290567D+00 0.124763D-02 -0.649551D-03 -0.945689D-03 0.273254D-03 19 0.139261D+00 -0.105951D-01 -0.957548D-03 0.981245D-02 0.159782D-02 20 -0.174881D-01 0.130316D-01 -0.287307D-02 -0.218297D-01 0.286254D-02 21 -0.218310D+00 -0.605099D-02 0.680629D-03 0.471515D-02 -0.643410D-04 22 -0.281816D-01 -0.414042D-01 0.202332D-01 -0.312912D-01 0.210934D-03 23 0.553713D-04 0.205657D-01 -0.889315D-01 0.102344D+00 -0.192483D-02 24 -0.129746D-02 -0.331246D-01 0.105912D+00 -0.287271D+00 -0.501281D-03 25 0.239984D-01 -0.752691D-01 0.606985D-01 0.818353D-01 0.109004D-02 26 0.977782D-03 0.602838D-01 -0.121406D+00 -0.113455D+00 0.295628D-02 27 0.509509D-02 0.836265D-01 -0.116915D+00 -0.221016D+00 -0.194458D-03 11 12 13 14 15 11 0.125317D+00 12 0.132457D+00 0.266321D+00 13 0.303872D-02 -0.517198D-02 0.859164D-01 14 0.722358D-02 -0.126630D-01 0.535774D-01 0.931353D-01 15 0.108520D-01 -0.153561D-01 -0.100985D+00 -0.987035D-01 0.259875D+00 16 0.124137D-02 -0.230175D-03 0.170425D-02 -0.116808D-02 -0.247798D-03 17 0.612538D-04 -0.428169D-03 0.275821D-02 0.613504D-03 0.761838D-03 18 0.319818D-03 0.663138D-03 -0.220490D-03 0.393851D-03 0.112038D-02 19 -0.968059D-03 0.482553D-03 -0.233965D-02 0.121658D-02 -0.772938D-03 20 0.498729D-03 0.864038D-04 -0.508298D-02 0.130335D-04 -0.878732D-03 21 -0.593042D-03 0.134920D-02 -0.377339D-03 0.101012D-03 0.536602D-03 22 0.200583D-02 -0.762448D-03 0.109298D-02 -0.326887D-02 0.216049D-03 23 0.212465D-02 -0.128780D-03 0.307896D-02 -0.354828D-02 0.352230D-03 24 0.637808D-04 0.110273D-02 -0.930730D-04 -0.514711D-03 0.663030D-03 25 -0.334586D-02 0.371102D-03 -0.486022D-04 0.202155D-02 0.166054D-03 26 -0.344498D-02 0.104364D-02 -0.180622D-02 0.214064D-02 -0.475276D-03 27 0.167837D-03 0.564991D-03 0.445069D-03 0.367231D-03 0.135419D-02 16 17 18 19 20 16 0.101689D+00 17 0.533281D-02 0.357465D-01 18 0.114145D+00 0.138371D-01 0.301526D+00 19 0.980240D-02 -0.104195D-02 -0.102329D-01 0.177883D+00 20 0.818014D-03 -0.755698D-03 -0.670292D-03 -0.150745D-01 0.367072D-01 21 0.177028D-01 -0.160687D-02 -0.158764D-01 -0.149456D+00 0.180184D-01 22 -0.225052D-02 0.526790D-02 -0.435852D-03 0.151454D-02 -0.292652D-02 23 -0.112153D-02 -0.146048D-03 -0.230465D-03 0.937268D-03 0.681071D-03 24 -0.512283D-04 0.542771D-03 0.632436D-03 0.356285D-03 -0.155704D-04 25 0.166172D-02 -0.284759D-02 0.122783D-03 -0.204137D-02 0.513297D-02 26 0.102264D-02 0.557312D-03 -0.311965D-03 -0.121262D-02 -0.703609D-04 27 -0.380794D-03 -0.716741D-03 0.123081D-02 -0.560269D-03 0.102533D-02 21 22 23 24 25 21 0.224228D+00 22 0.410259D-03 0.440829D-01 23 0.665643D-03 -0.229292D-01 0.968918D-01 24 0.125426D-02 0.358338D-01 -0.112444D+00 0.297987D+00 25 -0.109431D-02 0.144112D-02 -0.314093D-02 -0.389770D-02 0.801148D-01 26 0.947610D-05 -0.557902D-02 0.764189D-02 0.983155D-02 -0.657673D-01 27 0.394612D-03 0.957352D-02 -0.146090D-01 -0.159140D-01 -0.870543D-01 26 27 26 0.131585D+00 27 0.122316D+00 0.227118D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.346858D+00 2 0.605827D-01 0.346851D+00 3 0.165224D-02 0.173655D-02 0.354230D+00 4 0.173552D-02 0.165316D-02 0.144155D-02 0.354231D+00 5 0.517643D-02 -0.192210D-02 -0.653213D-03 0.567873D-03 0.353930D+00 6 0.519951D-02 -0.197191D-02 0.556287D-03 -0.644165D-03 0.179237D-02 7 -0.192266D-02 0.517621D-02 0.568455D-03 -0.653538D-03 -0.649323D-03 8 -0.197241D-02 0.519922D-02 -0.644514D-03 0.556799D-03 0.532140D-03 9 0.216140D+00 0.216169D+00 -0.496047D-02 -0.496037D-02 0.574546D-02 10 -0.406016D-01 -0.468014D-01 0.138772D-02 -0.333737D-02 0.583427D-03 11 -0.412868D-01 -0.477363D-01 -0.330013D-02 0.141699D-02 -0.309267D-02 12 -0.477299D-01 -0.412921D-01 0.141617D-02 -0.329981D-02 -0.255326D-02 13 -0.467951D-01 -0.406068D-01 -0.333689D-02 0.138734D-02 -0.237661D-03 14 0.266761D-01 0.266795D-01 0.416826D-02 0.416806D-02 0.108368D-02 15 0.132405D-01 -0.115480D-02 0.198459D-02 -0.196700D-02 -0.288758D-03 16 0.132070D-01 -0.120642D-02 -0.195102D-02 0.198773D-02 -0.798389D-02 17 -0.239259D-01 0.177626D-02 0.144807D-03 0.150591D-03 0.763760D-02 18 -0.115422D-02 0.132391D-01 -0.196864D-02 0.198519D-02 -0.721675D-03 19 -0.120596D-02 0.132054D-01 0.198854D-02 -0.195250D-02 0.731302D-04 20 0.177643D-02 -0.239250D-01 0.150926D-03 0.145165D-03 0.419031D-03 21 0.206843D-02 -0.361400D-04 -0.173939D-02 0.139654D-02 0.138436D-02 22 -0.236066D-02 -0.355206D-03 -0.139475D-02 0.172692D-02 0.307969D-02 23 0.431226D-01 0.515513D-01 -0.249093D-02 -0.302098D-02 0.190501D-03 24 0.386935D-01 0.512323D-01 -0.214629D-02 -0.269061D-02 0.188583D-02 25 -0.385365D-01 -0.509561D-01 0.268815D-02 0.215300D-02 -0.178247D-02 26 -0.429656D-01 -0.512752D-01 0.303279D-02 0.248337D-02 -0.871397D-04 27 -0.369509D-04 0.206963D-02 0.139719D-02 -0.173951D-02 0.258468D-02 28 -0.354083D-03 -0.236163D-02 0.172690D-02 -0.139556D-02 0.235980D-02 29 -0.509503D-01 -0.385408D-01 0.215288D-02 0.268872D-02 -0.134225D-02 30 -0.512674D-01 -0.429721D-01 0.248259D-02 0.303267D-02 -0.156713D-02 31 0.515435D-01 0.431293D-01 -0.302097D-02 -0.248986D-02 0.109392D-02 32 0.512263D-01 0.386980D-01 -0.269126D-02 -0.214590D-02 0.869040D-03 6 7 8 9 10 6 0.353966D+00 7 0.532147D-03 0.353930D+00 8 -0.652330D-03 0.179291D-02 0.353966D+00 9 0.564149D-02 0.574609D-02 0.564206D-02 0.775837D+00 10 -0.304890D-02 -0.237601D-03 -0.250171D-02 -0.174652D+00 0.711411D-01 11 0.575042D-03 -0.255354D-02 -0.247543D-03 -0.178038D+00 0.195119D-01 12 -0.247656D-03 -0.309210D-02 0.574566D-03 -0.178035D+00 0.466050D-01 13 -0.250144D-02 0.582946D-03 -0.304843D-02 -0.174650D+00 0.385317D-01 14 0.106719D-02 0.108353D-02 0.106708D-02 0.139508D+00 -0.416843D-01 15 -0.797177D-02 -0.721944D-03 0.975296D-04 -0.436553D-02 0.647744D-02 16 -0.312123D-03 0.730033D-04 -0.748464D-03 -0.436961D-02 -0.368100D-02 17 0.765575D-02 0.419118D-03 0.423361D-03 -0.107640D-01 0.179208D-02 18 0.975625D-04 -0.288969D-03 -0.797235D-02 -0.436656D-02 0.155887D-03 19 -0.748182D-03 -0.798453D-02 -0.312554D-03 -0.437109D-02 0.155584D-02 20 0.423330D-03 0.763827D-02 0.765652D-02 -0.107636D-01 0.231163D-02 21 -0.306850D-02 0.258434D-02 -0.235646D-02 0.174527D-01 0.946413D-03 22 -0.136488D-02 0.235903D-02 -0.257558D-02 -0.181501D-01 0.906630D-02 23 0.828672D-04 0.109448D-02 0.155495D-02 0.169281D+00 -0.391881D-01 24 0.178648D-02 0.869170D-03 0.133582D-02 0.133679D+00 -0.310682D-01 25 -0.185820D-02 -0.134234D-02 -0.841612D-03 -0.133193D+00 0.268588D-01 26 -0.154581D-03 -0.156765D-02 -0.106074D-02 -0.168796D+00 0.349787D-01 27 -0.235717D-02 0.138461D-02 -0.306846D-02 0.174562D-01 0.237689D-01 28 -0.257588D-02 0.307967D-02 -0.136519D-02 -0.181527D-01 0.311470D-01 29 -0.841605D-03 -0.178228D-02 -0.185826D-02 -0.133186D+00 0.219625D-01 30 -0.106032D-02 -0.872295D-04 -0.154989D-03 -0.168795D+00 0.293406D-01 31 0.155449D-02 0.190867D-03 0.830613D-04 0.169281D+00 -0.350436D-01 32 0.133577D-02 0.188592D-02 0.178634D-02 0.133672D+00 -0.276655D-01 11 12 13 14 15 11 0.726190D-01 12 0.399795D-01 0.726175D-01 13 0.466050D-01 0.195106D-01 0.711398D-01 14 -0.422636D-01 -0.422628D-01 -0.416837D-01 0.499875D-01 15 -0.363412D-02 0.155333D-02 0.156074D-03 -0.113288D-02 0.867347D-01 16 0.646625D-02 0.133713D-03 0.155554D-02 -0.109612D-02 -0.352601D-01 17 0.184119D-02 0.242820D-02 0.231145D-02 -0.107827D-02 -0.385283D-01 18 0.155348D-02 -0.363515D-02 0.647832D-02 -0.113238D-02 -0.404915D-02 19 0.133609D-03 0.646726D-02 -0.368198D-02 -0.109570D-02 0.508430D-02 20 0.242846D-02 0.184129D-02 0.179227D-02 -0.107886D-02 -0.492330D-03 21 -0.892794D-02 -0.310466D-01 0.237697D-01 0.281387D-02 -0.608284D-02 22 -0.664823D-03 -0.234760D-01 0.311467D-01 -0.295811D-02 0.133376D-02 23 -0.358616D-01 -0.301616D-01 -0.350432D-01 0.221522D-01 -0.866413D-02 24 -0.275985D-01 -0.225911D-01 -0.276662D-01 0.163802D-01 -0.124753D-02 25 0.315573D-01 0.280610D-01 0.219636D-01 -0.162811D-01 -0.625111D-02 26 0.398204D-01 0.356316D-01 0.293407D-01 -0.220531D-01 0.116549D-02 27 -0.310472D-01 -0.892832D-02 0.945759D-03 0.281406D-02 0.232361D-02 28 -0.234754D-01 -0.664380D-03 0.906651D-02 -0.295806D-02 0.302662D-02 29 0.280601D-01 0.315556D-01 0.268569D-01 -0.162801D-01 -0.324612D-02 30 0.356318D-01 0.398195D-01 0.349776D-01 -0.220522D-01 -0.254310D-02 31 -0.301614D-01 -0.358606D-01 -0.391874D-01 0.221513D-01 -0.379996D-02 32 -0.225897D-01 -0.275966D-01 -0.310666D-01 0.163791D-01 -0.309695D-02 16 17 18 19 20 16 0.866240D-01 17 -0.383023D-01 0.636522D-01 18 0.508424D-02 -0.492637D-03 0.867289D-01 19 -0.401837D-02 -0.509841D-03 -0.352579D-01 0.866178D-01 20 -0.509510D-03 0.685949D-03 -0.385276D-01 -0.383011D-01 0.636529D-01 21 -0.135250D-02 -0.664823D-03 0.232412D-02 -0.302172D-02 0.123419D-03 22 0.618290D-02 0.579365D-03 0.302635D-02 -0.229223D-02 -0.146386D-03 23 -0.122822D-02 -0.254690D-02 -0.380101D-02 0.250917D-02 -0.269788D-02 24 0.630718D-02 -0.130271D-02 -0.309878D-02 0.323866D-02 -0.296768D-02 25 0.118073D-02 0.128682D-02 -0.324623D-02 0.310194D-02 0.295955D-02 26 0.871613D-02 0.253101D-02 -0.254400D-02 0.383143D-02 0.268974D-02 27 -0.302193D-02 0.123953D-03 -0.608127D-02 -0.135220D-02 -0.665631D-03 28 -0.229178D-02 -0.146949D-03 0.133341D-02 0.618152D-02 0.579985D-03 29 0.310006D-02 0.296035D-02 -0.624938D-02 0.118166D-02 0.128572D-02 30 0.383021D-02 0.268945D-02 0.116530D-02 0.871538D-02 0.253133D-02 31 0.250842D-02 -0.269755D-02 -0.866315D-02 -0.122818D-02 -0.254733D-02 32 0.323857D-02 -0.296845D-02 -0.124847D-02 0.630553D-02 -0.130171D-02 21 22 23 24 25 21 0.421805D-01 22 0.287460D-01 0.421374D-01 23 0.106300D-01 -0.105456D-01 0.547753D-01 24 -0.280446D-02 0.284580D-02 0.335997D-01 0.392499D-01 25 0.308964D-02 -0.261885D-02 -0.246529D-01 -0.303614D-01 0.391003D-01 26 -0.103449D-01 0.107725D-01 -0.458285D-01 -0.247111D-01 0.333919D-01 27 0.161901D-01 0.153020D-01 0.154619D-02 0.658103D-03 -0.487462D-02 28 0.153020D-01 0.162105D-01 -0.591967D-02 -0.501122D-02 0.763568D-03 29 -0.487392D-02 0.762623D-03 -0.262345D-01 -0.205979D-01 0.236838D-01 30 -0.576197D-02 0.167111D-02 -0.337003D-01 -0.262673D-01 0.293220D-01 31 0.154501D-02 -0.591917D-02 0.369616D-01 0.294974D-01 -0.262361D-01 32 0.656960D-03 -0.501068D-02 0.294957D-01 0.238280D-01 -0.205979D-01 26 27 28 29 30 26 0.545092D-01 27 -0.576271D-02 0.421802D-01 28 0.167202D-02 0.287460D-01 0.421369D-01 29 0.293203D-01 0.308883D-02 -0.261810D-02 0.390980D-01 30 0.367551D-01 -0.103454D-01 0.107729D-01 0.333911D-01 0.545094D-01 31 -0.337003D-01 0.106306D-01 -0.105460D-01 -0.246517D-01 -0.458283D-01 32 -0.262656D-01 -0.280366D-02 0.284494D-02 -0.303586D-01 -0.247100D-01 31 32 31 0.547758D-01 32 0.335992D-01 0.392478D-01 Leave Link 716 at Tue Mar 17 17:07:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003159094 RMS 0.000907240 Search for a local minimum. Step number 29 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.13D+00 RLast= 1.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01473 0.02132 0.03178 0.03745 0.04108 Eigenvalues --- 0.05909 0.08980 0.10477 0.10956 0.11557 Eigenvalues --- 0.13619 0.14647 0.26451 0.29334 0.35179 Eigenvalues --- 0.35199 0.35489 0.35624 0.35649 0.35763 Eigenvalues --- 1.354511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.61803825D-05. Quintic linear search produced a step of -0.05906. Iteration 1 RMS(Cart)= 0.00609694 RMS(Int)= 0.00006819 Iteration 2 RMS(Cart)= 0.00002745 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00161 -0.00064 -0.00214 -0.00278 2.85519 R2 2.85798 -0.00162 -0.00064 -0.00215 -0.00279 2.85519 R3 2.06493 0.00005 0.00003 0.00026 0.00030 2.06523 R4 2.06493 0.00005 0.00003 0.00026 0.00030 2.06523 R5 2.06526 0.00016 -0.00011 0.00006 -0.00005 2.06521 R6 2.06524 0.00014 0.00000 -0.00004 -0.00004 2.06520 R7 2.06526 0.00016 -0.00011 0.00006 -0.00005 2.06521 R8 2.06524 0.00014 0.00000 -0.00004 -0.00004 2.06520 A1 1.04725 -0.00316 -0.00279 0.00306 0.00025 1.04749 A2 2.06080 0.00069 0.00046 -0.00089 -0.00046 2.06033 A3 2.05645 0.00085 0.00162 0.00285 0.00449 2.06094 A4 2.05645 0.00085 0.00162 0.00286 0.00450 2.06095 A5 2.06080 0.00069 0.00046 -0.00089 -0.00046 2.06034 A6 1.99781 -0.00069 -0.00148 -0.00352 -0.00499 1.99283 A7 2.06309 -0.00061 -0.00218 -0.00086 -0.00291 2.06018 A8 2.06597 -0.00060 -0.00428 -0.00243 -0.00658 2.05939 A9 1.98031 0.00125 0.00281 0.01063 0.01359 1.99391 A10 2.06312 -0.00061 -0.00219 -0.00088 -0.00294 2.06017 A11 2.06600 -0.00060 -0.00429 -0.00246 -0.00661 2.05938 A12 1.98028 0.00125 0.00281 0.01066 0.01363 1.99391 D1 1.88804 -0.00025 0.00132 -0.00518 -0.00382 1.88422 D2 -1.89177 0.00027 -0.00285 0.01056 0.00770 -1.88407 D3 -2.51656 -0.00071 0.00207 -0.00017 0.00193 -2.51463 D4 -0.01319 -0.00019 -0.00210 0.01558 0.01345 0.00026 D5 0.00230 0.00044 0.00257 -0.00399 -0.00141 0.00090 D6 2.50567 0.00096 -0.00160 0.01176 0.01012 2.51579 D7 1.88803 -0.00025 0.00132 -0.00516 -0.00380 1.88423 D8 -1.89177 0.00027 -0.00285 0.01056 0.00769 -1.88408 D9 0.00229 0.00044 0.00257 -0.00396 -0.00138 0.00091 D10 2.50567 0.00096 -0.00160 0.01176 0.01012 2.51579 D11 -2.51658 -0.00071 0.00207 -0.00016 0.00194 -2.51464 D12 -0.01319 -0.00020 -0.00211 0.01556 0.01343 0.00024 Item Value Threshold Converged? Maximum Force 0.003159 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.013795 0.001800 NO RMS Displacement 0.006103 0.001200 NO Predicted change in Energy=-3.989664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 17:07:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205244 -0.329109 -0.002149 2 6 0 1.114107 0.395096 0.130744 3 6 0 -0.157354 1.177599 -0.103901 4 1 0 -0.387890 -0.900890 -0.915425 5 1 0 -0.643081 -0.769791 0.896998 6 1 0 1.574547 0.446438 1.120543 7 1 0 1.828162 0.315552 -0.692746 8 1 0 -0.308342 1.631188 -1.086654 9 1 0 -0.562644 1.760961 0.726621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510901 0.000000 3 C 1.510900 1.511285 0.000000 4 H 1.092871 2.242777 2.243176 0.000000 5 H 1.092871 2.243171 2.242780 1.834990 0.000000 6 H 2.242670 1.092860 2.243511 3.132351 2.539106 7 H 2.242153 1.092857 2.243243 2.537756 3.132459 8 H 2.242665 2.243511 1.092860 2.539108 3.132352 9 H 2.242149 2.243245 1.092857 3.132460 2.537755 6 7 8 9 6 H 0.000000 7 H 1.835611 0.000000 8 H 3.133787 2.539826 0.000000 9 H 2.539828 3.133650 1.835613 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000300 0.872063 0.000000 2 6 0 0.755792 -0.436045 -0.000132 3 6 0 -0.755493 -0.436563 0.000132 4 1 0 0.000250 1.465840 0.917495 5 1 0 -0.001244 1.465839 -0.917495 6 1 0 1.270201 -0.731998 -0.917813 7 1 0 1.270126 -0.731345 0.917798 8 1 0 -1.269700 -0.732863 0.917814 9 1 0 -1.269627 -0.732208 -0.917799 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9921480 19.9772711 12.5120562 Leave Link 202 at Tue Mar 17 17:07:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.3704139145 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 Tue Mar 17 17:07:36 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= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 17:07:38 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 17:07:40 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Leave Link 401 at Tue Mar 17 17:07:41 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. Integral symmetry usage will be decided dynamically. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950264. IEnd= 111710 IEndB= 111710 NGot= 157286400 MDV= 149071667 LenX= 149071667 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= -117.897862565482 DIIS: error= 2.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897862565482 IErMin= 1 ErrMin= 2.50D-04 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 3.83D-05 BMatP= 3.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=7.89D-05 MaxDP=9.82D-04 OVMax= 1.42D-03 Cycle 2 Pass 1 IDiag 1: E= -117.897878479444 Delta-E= -0.000015913962 Rises=F Damp=F DIIS: error= 4.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.897878479444 IErMin= 2 ErrMin= 4.27D-05 ErrMax= 4.27D-05 EMaxC= 1.00D-01 BMatC= 6.70D-07 BMatP= 3.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-01 0.102D+01 Coeff: -0.239D-01 0.102D+01 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.41D-04 DE=-1.59D-05 OVMax= 3.08D-04 Cycle 3 Pass 1 IDiag 1: E= -117.897878529226 Delta-E= -0.000000049782 Rises=F Damp=F DIIS: error= 6.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.897878529226 IErMin= 2 ErrMin= 4.27D-05 ErrMax= 6.21D-05 EMaxC= 1.00D-01 BMatC= 7.47D-07 BMatP= 6.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-01 0.540D+00 0.489D+00 Coeff: -0.286D-01 0.540D+00 0.489D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=8.95D-05 DE=-4.98D-08 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: E= -117.897878721733 Delta-E= -0.000000192507 Rises=F Damp=F DIIS: error= 5.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897878721733 IErMin= 4 ErrMin= 5.91D-06 ErrMax= 5.91D-06 EMaxC= 1.00D-01 BMatC= 8.88D-09 BMatP= 6.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-02 0.257D-01 0.108D+00 0.870D+00 Coeff: -0.354D-02 0.257D-01 0.108D+00 0.870D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=6.40D-07 MaxDP=1.08D-05 DE=-1.93D-07 OVMax= 1.97D-05 Cycle 5 Pass 1 IDiag 1: E= -117.897878723957 Delta-E= -0.000000002224 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.897878723957 IErMin= 5 ErrMin= 1.75D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 6.88D-10 BMatP= 8.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-03-0.372D-02 0.323D-01 0.359D+00 0.613D+00 Coeff: -0.686D-03-0.372D-02 0.323D-01 0.359D+00 0.613D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=4.09D-06 DE=-2.22D-09 OVMax= 5.74D-06 Cycle 6 Pass 1 IDiag 1: E= -117.897878724114 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 6.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.897878724114 IErMin= 6 ErrMin= 6.53D-07 ErrMax= 6.53D-07 EMaxC= 1.00D-01 BMatC= 8.56D-11 BMatP= 6.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-04-0.376D-02 0.208D-02 0.548D-01 0.285D+00 0.662D+00 Coeff: 0.234D-04-0.376D-02 0.208D-02 0.548D-01 0.285D+00 0.662D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=6.07D-08 MaxDP=1.30D-06 DE=-1.56D-10 OVMax= 1.57D-06 Cycle 7 Pass 1 IDiag 1: E= -117.897878724136 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 6.59D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.897878724136 IErMin= 7 ErrMin= 6.59D-08 ErrMax= 6.59D-08 EMaxC= 1.00D-01 BMatC= 9.46D-13 BMatP= 8.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D-04-0.742D-03-0.126D-02-0.481D-02 0.395D-01 0.157D+00 Coeff-Com: 0.810D+00 Coeff: 0.478D-04-0.742D-03-0.126D-02-0.481D-02 0.395D-01 0.157D+00 Coeff: 0.810D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=8.16D-09 MaxDP=1.08D-07 DE=-2.23D-11 OVMax= 1.88D-07 SCF Done: E(UB+HF-LYP) = -117.897878724 A.U. after 7 cycles Convg = 0.8161D-08 -V/T = 2.0090 S**2 = 0.0000 KE= 1.168429959603D+02 PE=-4.229055296379D+02 EE= 1.127942410389D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 17:07:56 2009, MaxMem= 157286400 cpu: 12.6 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Tue Mar 17 17:07:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 17:08:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 17:08:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 17:09:03 2009, MaxMem= 157286400 cpu: 58.5 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. 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. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.71D-15 Conv= 1.00D-12. Inverted reduced A of dimension 150 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 31.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 17:10:00 2009, MaxMem= 157286400 cpu: 54.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 17:10:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 17:10:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second 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 Tue Mar 17 17:10:57 2009, MaxMem= 157286400 cpu: 51.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.04503873D-07 6.63478492D-04 2.16906733D-08 Polarizability= 3.20762827D+01-1.46687243D-05 3.20660048D+01 2.62122989D-03-2.39474892D-06 3.06813630D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055368 -0.000093524 -0.000000979 2 6 -0.000283696 0.000011267 -0.000041482 3 6 0.000137034 -0.000249060 0.000037961 4 1 0.000008844 0.000059248 -0.000038334 5 1 0.000047501 0.000034425 0.000039461 6 1 0.000002617 0.000068678 -0.000007366 7 1 0.000023800 0.000077936 0.000010742 8 1 0.000060115 0.000033822 0.000009082 9 1 0.000059152 0.000057208 -0.000009085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283696 RMS 0.000088124 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.334293D+00 2 0.176630D+00 0.512445D+00 3 -0.580690D-01 0.352516D-01 0.645251D+00 4 -0.175758D+00 -0.114342D+00 -0.626739D-02 0.621349D+00 5 -0.621497D-01 -0.619972D-01 -0.947666D-02 -0.134380D-01 0.217523D+00 6 -0.100226D-01 -0.167963D-01 -0.726422D-01 -0.381420D-02 0.298028D-01 7 -0.142613D-01 0.199093D-01 0.672962D-02 -0.163984D+00 0.668555D-01 8 -0.322814D-01 -0.224181D+00 0.640906D-02 0.118937D+00 -0.699585D-01 9 0.104879D-01 0.137267D-01 -0.719631D-01 -0.214060D-01 0.920017D-02 10 -0.437974D-01 -0.278617D-01 -0.340940D-01 -0.380168D-02 -0.141655D-01 11 -0.285184D-01 -0.116341D+00 -0.122916D+00 -0.903536D-04 -0.366200D-02 12 -0.362669D-01 -0.126437D+00 -0.257248D+00 0.120924D-02 0.961389D-03 13 -0.809684D-01 -0.492957D-01 0.952458D-01 -0.105372D-01 -0.968672D-02 14 -0.486400D-01 -0.851783D-01 0.890568D-01 0.620446D-04 -0.423767D-02 15 0.974113D-01 0.925825D-01 -0.251239D+00 -0.381875D-02 -0.343978D-02 16 -0.882571D-02 0.990971D-03 -0.149691D-01 -0.922846D-01 -0.488248D-02 17 -0.646404D-02 -0.245044D-02 -0.240934D-01 -0.517057D-02 -0.339306D-01 18 0.213793D-02 0.784977D-03 0.218605D-02 -0.106371D+00 -0.139036D-01 19 -0.116153D-01 0.294622D-02 0.112413D-01 -0.162210D+00 0.137089D-01 20 -0.133737D-01 0.808479D-03 0.217433D-01 0.140063D-01 -0.347838D-01 21 -0.416060D-02 0.183690D-03 0.169038D-02 0.142864D+00 -0.174239D-01 22 -0.173574D-02 -0.302466D-02 0.145636D-01 -0.297805D-02 0.103640D-01 23 0.439037D-02 -0.101680D-01 0.240786D-01 0.199816D-03 -0.469145D-02 24 0.311711D-03 -0.254966D-02 0.281330D-02 0.113635D-02 -0.690454D-03 25 0.266868D-02 -0.595231D-02 -0.143808D-01 -0.979491D-02 0.133940D-01 26 0.104073D-01 -0.129379D-01 -0.200535D-01 -0.164505D-03 -0.426187D-02 27 -0.182969D-02 0.325332D-02 0.115238D-02 -0.353222D-02 0.497015D-02 6 7 8 9 10 6 0.653590D+00 7 -0.176556D-01 0.312402D+00 8 0.165058D-01 -0.170422D+00 0.527779D+00 9 -0.761566D-01 -0.359949D-01 -0.147996D-01 0.652284D+00 10 -0.265111D-01 -0.181504D-02 0.427769D-02 0.125962D-01 0.471390D-01 11 0.195368D-02 -0.489966D-02 -0.127707D-01 -0.227708D-01 0.316413D-01 12 -0.163578D-02 0.113814D-02 0.464225D-02 0.552971D-02 0.391652D-01 13 0.256173D-01 0.225065D-02 0.320157D-02 -0.136672D-01 0.191698D-02 14 -0.108807D-02 -0.114436D-01 -0.996416D-02 0.224270D-01 0.732181D-02 15 0.571778D-02 -0.491777D-03 -0.164333D-02 -0.138496D-02 0.937280D-02 16 -0.102135D+00 -0.846363D-02 -0.239717D-02 -0.130783D-01 -0.251844D-02 17 -0.140102D-01 0.715852D-02 0.445971D-03 0.251807D-01 -0.509401D-02 18 -0.291661D+00 0.118831D-02 -0.692555D-03 -0.101113D-02 0.262756D-03 19 0.138609D+00 -0.108040D-01 -0.867938D-03 0.100220D-01 0.157785D-02 20 -0.173197D-01 0.132996D-01 -0.287714D-02 -0.218391D-01 0.284399D-02 21 -0.220877D+00 -0.596026D-02 0.721037D-03 0.464961D-02 -0.875524D-04 22 -0.281935D-01 -0.410635D-01 0.198700D-01 -0.303766D-01 0.216573D-03 23 0.154913D-03 0.202453D-01 -0.884435D-01 0.101754D+00 -0.193383D-02 24 -0.135945D-02 -0.323872D-01 0.105476D+00 -0.288369D+00 -0.500159D-03 25 0.241057D-01 -0.742610D-01 0.596818D-01 0.814167D-01 0.108213D-02 26 0.797120D-03 0.592966D-01 -0.120030D+00 -0.112879D+00 0.297021D-02 27 0.502521D-02 0.834337D-01 -0.116619D+00 -0.223579D+00 -0.204173D-03 11 12 13 14 15 11 0.126346D+00 12 0.132966D+00 0.265203D+00 13 0.297090D-02 -0.510064D-02 0.869475D-01 14 0.722219D-02 -0.127061D-01 0.538954D-01 0.929796D-01 15 0.108114D-01 -0.155546D-01 -0.101831D+00 -0.980744D-01 0.258761D+00 16 0.123491D-02 -0.255948D-03 0.170631D-02 -0.117830D-02 -0.232232D-03 17 0.613737D-04 -0.448718D-03 0.273856D-02 0.605145D-03 0.779680D-03 18 0.325357D-03 0.661841D-03 -0.210895D-03 0.397050D-03 0.112026D-02 19 -0.985168D-03 0.499651D-03 -0.235382D-02 0.122740D-02 -0.783739D-03 20 0.482559D-03 0.111356D-03 -0.508068D-02 0.136125D-04 -0.897039D-03 21 -0.598048D-03 0.137002D-02 -0.388965D-03 0.106064D-03 0.542699D-03 22 0.198699D-02 -0.771131D-03 0.108921D-02 -0.325503D-02 0.222882D-03 23 0.211276D-02 -0.150768D-03 0.307118D-02 -0.354700D-02 0.384492D-03 24 0.524614D-04 0.110221D-02 -0.102967D-03 -0.507769D-03 0.662565D-03 25 -0.334054D-02 0.382414D-03 -0.511845D-04 0.201025D-02 0.150746D-03 26 -0.345130D-02 0.106146D-02 -0.181455D-02 0.210652D-02 -0.503484D-03 27 0.175905D-03 0.571691D-03 0.438747D-03 0.389499D-03 0.137494D-02 16 17 18 19 20 16 0.101144D+00 17 0.547141D-02 0.358233D-01 18 0.113616D+00 0.142692D-01 0.302113D+00 19 0.986211D-02 -0.105052D-02 -0.103205D-01 0.176146D+00 20 0.832860D-03 -0.951346D-03 -0.639956D-03 -0.147529D-01 0.367432D-01 21 0.175393D-01 -0.154462D-02 -0.152989D-01 -0.149076D+00 0.178567D-01 22 -0.225621D-02 0.523806D-02 -0.445692D-03 0.149441D-02 -0.290283D-02 23 -0.111284D-02 -0.162758D-03 -0.224869D-03 0.957180D-03 0.678447D-03 24 -0.605141D-04 0.548252D-03 0.632531D-03 0.368804D-03 -0.326393D-04 25 0.163651D-02 -0.282741D-02 0.143630D-03 -0.209740D-02 0.512744D-02 26 0.104064D-02 0.559363D-03 -0.315540D-03 -0.118308D-02 -0.114012D-03 27 -0.423648D-03 -0.680807D-03 0.125818D-02 -0.560737D-03 0.101705D-02 21 22 23 24 25 21 0.226224D+00 22 0.358250D-03 0.439349D-01 23 0.686545D-03 -0.225864D-01 0.965733D-01 24 0.128119D-02 0.352096D-01 -0.112179D+00 0.298571D+00 25 -0.108822D-02 0.129834D-02 -0.323078D-02 -0.397562D-02 0.795188D-01 26 0.125962D-04 -0.569019D-02 0.764819D-02 0.988272D-02 -0.648625D-01 27 0.418802D-03 0.943252D-02 -0.145039D-01 -0.153345D-01 -0.867545D-01 26 27 26 0.130481D+00 27 0.121997D+00 0.229112D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.349398D+00 2 0.612732D-01 0.349399D+00 3 0.168664D-02 0.167975D-02 0.353833D+00 4 0.168007D-02 0.168632D-02 0.154339D-02 0.353832D+00 5 0.529517D-02 -0.193938D-02 -0.647600D-03 0.569186D-03 0.353987D+00 6 0.529350D-02 -0.193489D-02 0.571383D-03 -0.648334D-03 0.152551D-02 7 -0.193926D-02 0.529520D-02 0.569064D-03 -0.647540D-03 -0.645843D-03 8 -0.193477D-02 0.529352D-02 -0.648274D-03 0.571262D-03 0.548086D-03 9 0.216758D+00 0.216751D+00 -0.496158D-02 -0.496156D-02 0.579710D-02 10 -0.413923D-01 -0.477249D-01 0.140118D-02 -0.332841D-02 0.556988D-03 11 -0.412925D-01 -0.476018D-01 -0.333328D-02 0.139770D-02 -0.311165D-02 12 -0.476015D-01 -0.412898D-01 0.139775D-02 -0.333344D-02 -0.255353D-02 13 -0.477243D-01 -0.413893D-01 -0.332857D-02 0.140124D-02 -0.278607D-03 14 0.270154D-01 0.270146D-01 0.419886D-02 0.419885D-02 0.110182D-02 15 0.132820D-01 -0.112267D-02 0.199139D-02 -0.194966D-02 -0.154141D-03 16 0.133223D-01 -0.112686D-02 -0.194973D-02 0.199315D-02 -0.789692D-02 17 -0.241782D-01 0.168405D-02 0.136761D-03 0.135661D-03 0.745403D-02 18 -0.112276D-02 0.132824D-01 -0.194928D-02 0.199124D-02 -0.701024D-03 19 -0.112702D-02 0.133228D-01 0.199300D-02 -0.194936D-02 0.612254D-04 20 0.168400D-02 -0.241784D-01 0.135567D-03 0.136666D-03 0.416512D-03 21 0.230032D-02 0.193858D-03 -0.174433D-02 0.140309D-02 0.140355D-02 22 -0.224558D-02 -0.140604D-03 -0.140375D-02 0.174579D-02 0.305160D-02 23 0.433589D-01 0.516548D-01 -0.250711D-02 -0.304830D-02 0.226295D-03 24 0.388131D-01 0.513203D-01 -0.216652D-02 -0.270559D-02 0.187435D-02 25 -0.388300D-01 -0.513604D-01 0.270621D-02 0.216610D-02 -0.177843D-02 26 -0.433759D-01 -0.516948D-01 0.304680D-02 0.250880D-02 -0.130370D-03 27 0.194117D-03 0.230009D-02 0.140292D-02 -0.174434D-02 0.259120D-02 28 -0.140797D-03 -0.224516D-02 0.174578D-02 -0.140358D-02 0.237162D-02 29 -0.513620D-01 -0.388293D-01 0.216609D-02 0.270604D-02 -0.136282D-02 30 -0.516970D-01 -0.433745D-01 0.250896D-02 0.304679D-02 -0.158240D-02 31 0.516569D-01 0.433575D-01 -0.304828D-02 -0.250724D-02 0.109934D-02 32 0.513220D-01 0.388123D-01 -0.270542D-02 -0.216649D-02 0.879757D-03 6 7 8 9 10 6 0.353992D+00 7 0.548090D-03 0.353987D+00 8 -0.646443D-03 0.152545D-02 0.353991D+00 9 0.579629D-02 0.579695D-02 0.579612D-02 0.777039D+00 10 -0.311517D-02 -0.278661D-03 -0.255579D-02 -0.177648D+00 0.725528D-01 11 0.562138D-03 -0.255353D-02 -0.275255D-03 -0.177191D+00 0.198025D-01 12 -0.275213D-03 -0.311171D-02 0.562292D-03 -0.177185D+00 0.471533D-01 13 -0.255579D-02 0.557151D-03 -0.311522D-02 -0.177641D+00 0.397055D-01 14 0.110162D-02 0.110185D-02 0.110165D-02 0.140255D+00 -0.423681D-01 15 -0.790151D-02 -0.700967D-03 0.568153D-04 -0.429545D-02 0.644865D-02 16 -0.147596D-03 0.612462D-04 -0.697373D-03 -0.430146D-02 -0.364606D-02 17 0.745040D-02 0.416500D-03 0.416258D-03 -0.109946D-01 0.187717D-02 18 0.567852D-04 -0.154100D-03 -0.790137D-02 -0.429518D-02 0.368637D-03 19 -0.697424D-03 -0.789679D-02 -0.147579D-03 -0.430129D-02 0.131433D-02 20 0.416273D-03 0.745390D-02 0.745029D-02 -0.109946D-01 0.243996D-02 21 -0.305121D-02 0.259128D-02 -0.237104D-02 0.180903D-01 0.643456D-03 22 -0.140462D-02 0.237178D-02 -0.259264D-02 -0.179601D-01 0.898876D-02 23 0.128371D-03 0.109923D-02 0.158195D-02 0.170035D+00 -0.398866D-01 24 0.177496D-02 0.879743D-03 0.136035D-02 0.133985D+00 -0.315413D-01 25 -0.187500D-02 -0.136279D-02 -0.879174D-03 -0.134051D+00 0.275419D-01 26 -0.228405D-03 -0.158228D-02 -0.110077D-02 -0.170101D+00 0.358872D-01 27 -0.237088D-02 0.140348D-02 -0.305124D-02 0.180898D-01 0.236844D-01 28 -0.259257D-02 0.305165D-02 -0.140455D-02 -0.179590D-01 0.313155D-01 29 -0.879197D-03 -0.177849D-02 -0.187498D-02 -0.134053D+00 0.225879D-01 30 -0.110088D-02 -0.130326D-03 -0.228288D-03 -0.170101D+00 0.302190D-01 31 0.158208D-02 0.226180D-03 0.128332D-03 0.170035D+00 -0.357836D-01 32 0.136039D-02 0.187434D-02 0.177503D-02 0.133986D+00 -0.281525D-01 11 12 13 14 15 11 0.723523D-01 12 0.395087D-01 0.723495D-01 13 0.471532D-01 0.197998D-01 0.725497D-01 14 -0.422888D-01 -0.422878D-01 -0.423671D-01 0.503305D-01 15 -0.365558D-02 0.131221D-02 0.368626D-03 -0.111055D-02 0.868068D-01 16 0.645206D-02 0.372976D-03 0.131428D-02 -0.111824D-02 -0.357588D-01 17 0.186991D-02 0.242321D-02 0.243992D-02 -0.111600D-02 -0.382538D-01 18 0.131223D-02 -0.365539D-02 0.644841D-02 -0.111066D-02 -0.414552D-02 19 0.372997D-03 0.645184D-02 -0.364586D-02 -0.111836D-02 0.517603D-02 20 0.242326D-02 0.186978D-02 0.187702D-02 -0.111586D-02 -0.501204D-03 21 -0.901465D-02 -0.313352D-01 0.236843D-01 0.295562D-02 -0.579504D-02 22 -0.690543D-03 -0.237340D-01 0.313155D-01 -0.293065D-02 0.169859D-02 23 -0.357673D-01 -0.301049D-01 -0.357820D-01 0.223465D-01 -0.860260D-02 24 -0.274432D-01 -0.225037D-01 -0.281509D-01 0.164603D-01 -0.110897D-02 25 0.314763D-01 0.280999D-01 0.225864D-01 -0.164733D-01 -0.622085D-02 26 0.398004D-01 0.357011D-01 0.302175D-01 -0.223595D-01 0.127278D-02 27 -0.313354D-01 -0.901450D-02 0.643705D-03 0.295565D-02 0.239442D-02 28 -0.237342D-01 -0.690924D-03 0.898845D-02 -0.293055D-02 0.308829D-02 29 0.281013D-01 0.314756D-01 0.275412D-01 -0.164737D-01 -0.325483D-02 30 0.357025D-01 0.397992D-01 0.358859D-01 -0.223599D-01 -0.256096D-02 31 -0.301062D-01 -0.357661D-01 -0.398852D-01 0.223469D-01 -0.380310D-02 32 -0.225050D-01 -0.274425D-01 -0.315404D-01 0.164607D-01 -0.310923D-02 16 17 18 19 20 16 0.868327D-01 17 -0.382924D-01 0.636095D-01 18 0.517603D-02 -0.501135D-03 0.868083D-01 19 -0.415147D-02 -0.496563D-03 -0.357590D-01 0.868341D-01 20 -0.496641D-03 0.705697D-03 -0.382542D-01 -0.382926D-01 0.636093D-01 21 -0.170593D-02 -0.592763D-03 0.239429D-02 -0.308835D-02 0.117313D-03 22 0.579364D-02 0.604682D-03 0.308833D-02 -0.239803D-02 -0.113464D-03 23 -0.127639D-02 -0.256834D-02 -0.380283D-02 0.256485D-02 -0.277386D-02 24 0.622318D-02 -0.137090D-02 -0.310880D-02 0.325517D-02 -0.300463D-02 25 0.110872D-02 0.137274D-02 -0.325481D-02 0.310836D-02 0.300610D-02 26 0.860830D-02 0.257018D-02 -0.256077D-02 0.379868D-02 0.277533D-02 27 -0.308831D-02 0.117186D-03 -0.579553D-02 -0.170594D-02 -0.592612D-03 28 -0.239819D-02 -0.113328D-03 0.169857D-02 0.579419D-02 0.604478D-03 29 0.310879D-02 0.300594D-02 -0.622131D-02 0.110856D-02 0.137296D-02 30 0.379891D-02 0.277542D-02 0.127279D-02 0.860869D-02 0.257005D-02 31 0.256509D-02 -0.277396D-02 -0.860293D-02 -0.127645D-02 -0.256822D-02 32 0.325521D-02 -0.300447D-02 -0.110883D-02 0.622368D-02 -0.137113D-02 21 22 23 24 25 21 0.424004D-01 22 0.289011D-01 0.424112D-01 23 0.108514D-01 -0.104935D-01 0.550560D-01 24 -0.264792D-02 0.301661D-02 0.337111D-01 0.393756D-01 25 0.297254D-02 -0.268246D-02 -0.248867D-01 -0.305417D-01 0.393947D-01 26 -0.105268D-01 0.108276D-01 -0.462316D-01 -0.248772D-01 0.337397D-01 27 0.161718D-01 0.152653D-01 0.170897D-02 0.802396D-03 -0.497766D-02 28 0.152653D-01 0.161715D-01 -0.585631D-02 -0.495005D-02 0.779690D-03 29 -0.497778D-02 0.780024D-03 -0.265931D-01 -0.208353D-01 0.239671D-01 30 -0.588433D-02 0.168629D-02 -0.341583D-01 -0.265877D-01 0.297245D-01 31 0.170917D-02 -0.585655D-02 0.372654D-01 0.296996D-01 -0.265926D-01 32 0.802610D-03 -0.495028D-02 0.297001D-01 0.239472D-01 -0.208353D-01 26 27 28 29 30 26 0.550941D-01 27 -0.588423D-02 0.424008D-01 28 0.168595D-02 0.289013D-01 0.424115D-01 29 0.297249D-01 0.297261D-02 -0.268278D-02 0.393954D-01 30 0.372951D-01 -0.105268D-01 0.108274D-01 0.337400D-01 0.550942D-01 31 -0.341583D-01 0.108513D-01 -0.104934D-01 -0.248870D-01 -0.462317D-01 32 -0.265881D-01 -0.264816D-02 0.301674D-02 -0.305424D-01 -0.248775D-01 31 32 31 0.550560D-01 32 0.337114D-01 0.393763D-01 Leave Link 716 at Tue Mar 17 17:10:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000578453 RMS 0.000139186 Search for a local minimum. Step number 30 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.99D-01 RLast= 3.58D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01490 0.02150 0.03159 0.03762 0.04120 Eigenvalues --- 0.05950 0.09118 0.10448 0.10922 0.11547 Eigenvalues --- 0.13657 0.14723 0.26685 0.29508 0.35178 Eigenvalues --- 0.35210 0.35493 0.35598 0.35621 0.35743 Eigenvalues --- 1.360751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.10063068D-06. Quintic linear search produced a step of -0.00866. Iteration 1 RMS(Cart)= 0.00073582 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85519 -0.00015 0.00002 -0.00006 -0.00004 2.85515 R2 2.85519 -0.00015 0.00002 -0.00006 -0.00004 2.85515 R3 2.06523 0.00000 0.00000 -0.00005 -0.00005 2.06518 R4 2.06523 0.00000 0.00000 -0.00005 -0.00005 2.06518 R5 2.06521 0.00000 0.00000 0.00002 0.00002 2.06523 R6 2.06520 0.00000 0.00000 0.00003 0.00003 2.06523 R7 2.06521 0.00000 0.00000 0.00002 0.00002 2.06523 R8 2.06520 0.00000 0.00000 0.00003 0.00003 2.06523 A1 1.04749 -0.00058 0.00000 -0.00039 -0.00039 1.04710 A2 2.06033 0.00012 0.00000 -0.00004 -0.00003 2.06030 A3 2.06094 0.00009 -0.00004 -0.00060 -0.00064 2.06030 A4 2.06095 0.00009 -0.00004 -0.00061 -0.00065 2.06030 A5 2.06034 0.00012 0.00000 -0.00004 -0.00004 2.06030 A6 1.99283 -0.00004 0.00004 0.00093 0.00097 1.99380 A7 2.06018 0.00003 0.00003 0.00017 0.00020 2.06038 A8 2.05939 0.00009 0.00006 0.00093 0.00099 2.06038 A9 1.99391 -0.00006 -0.00012 -0.00026 -0.00037 1.99353 A10 2.06017 0.00004 0.00003 0.00018 0.00021 2.06038 A11 2.05938 0.00009 0.00006 0.00094 0.00100 2.06038 A12 1.99391 -0.00006 -0.00012 -0.00026 -0.00038 1.99353 D1 1.88422 -0.00003 0.00003 -0.00071 -0.00068 1.88354 D2 -1.88407 0.00006 -0.00007 0.00059 0.00053 -1.88354 D3 -2.51463 -0.00019 -0.00002 -0.00158 -0.00160 -2.51623 D4 0.00026 -0.00010 -0.00012 -0.00027 -0.00039 -0.00013 D5 0.00090 0.00008 0.00001 -0.00078 -0.00076 0.00013 D6 2.51579 0.00017 -0.00009 0.00053 0.00045 2.51623 D7 1.88423 -0.00003 0.00003 -0.00072 -0.00069 1.88354 D8 -1.88408 0.00006 -0.00007 0.00060 0.00054 -1.88354 D9 0.00091 0.00008 0.00001 -0.00079 -0.00078 0.00013 D10 2.51579 0.00017 -0.00009 0.00053 0.00044 2.51623 D11 -2.51464 -0.00019 -0.00002 -0.00157 -0.00159 -2.51623 D12 0.00024 -0.00010 -0.00012 -0.00025 -0.00037 -0.00013 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.001740 0.001800 YES RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-5.534774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 17:11:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205556 -0.329626 -0.002155 2 6 0 1.113642 0.394832 0.130653 3 6 0 -0.157383 1.177060 -0.103822 4 1 0 -0.388467 -0.900700 -0.915790 5 1 0 -0.642657 -0.770226 0.897359 6 1 0 1.573987 0.446938 1.120469 7 1 0 1.828158 0.316472 -0.692569 8 1 0 -0.307646 1.630915 -1.086575 9 1 0 -0.561818 1.761379 0.726462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510881 0.000000 3 C 1.510881 1.510750 0.000000 4 H 1.092845 2.242717 2.242717 0.000000 5 H 1.092845 2.242718 2.242716 1.835523 0.000000 6 H 2.242791 1.092871 2.242679 3.132683 2.538656 7 H 2.242790 1.092871 2.242679 2.538654 3.132684 8 H 2.242791 2.242679 1.092871 2.538656 3.132683 9 H 2.242791 2.242679 1.092871 3.132684 2.538654 6 7 8 9 6 H 0.000000 7 H 1.835410 0.000000 8 H 3.132633 2.538634 0.000000 9 H 2.538634 3.132633 1.835410 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872345 -0.000236 0.000000 2 6 0 0.435950 0.755493 0.000000 3 6 0 0.436359 -0.755257 0.000000 4 1 0 -1.465661 -0.000395 0.917762 5 1 0 -1.465661 -0.000400 -0.917762 6 1 0 0.732541 1.269515 -0.917706 7 1 0 0.732541 1.269516 0.917705 8 1 0 0.733229 -1.269118 0.917705 9 1 0 0.733229 -1.269119 -0.917704 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9895747 19.9869558 12.5149939 Leave Link 202 at Tue Mar 17 17:11:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.3768170958 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 Tue Mar 17 17:11:04 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= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 17:11:06 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 17:11:08 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Leave Link 401 at Tue Mar 17 17:11:09 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. Integral symmetry usage will be decided dynamically. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950264. IEnd= 111710 IEndB= 111710 NGot= 157286400 MDV= 149071667 LenX= 149071667 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= -115.634327147973 DIIS: error= 7.77D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -115.634327147973 IErMin= 1 ErrMin= 7.77D-02 ErrMax= 7.77D-02 EMaxC= 1.00D-01 BMatC= 2.34D+00 BMatP= 2.34D+00 IDIUse=3 WtCom= 2.23D-01 WtEn= 7.77D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.262 Goal= None Shift= 0.000 Gap= 0.262 Goal= None Shift= 0.000 GapD= 0.262 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.64D-02 MaxDP=3.50D-01 OVMax= 8.17D-01 Cycle 2 Pass 1 IDiag 1: E= -116.719695823242 Delta-E= -1.085368675269 Rises=F Damp=T DIIS: error= 3.98D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -116.719695823242 IErMin= 2 ErrMin= 3.98D-02 ErrMax= 3.98D-02 EMaxC= 1.00D-01 BMatC= 6.29D-01 BMatP= 2.34D+00 IDIUse=3 WtCom= 6.02D-01 WtEn= 3.98D-01 Coeff-Com: -0.946D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.570D+00 0.157D+01 Gap= 0.368 Goal= None Shift= 0.000 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.41D-02 MaxDP=1.91D-01 DE=-1.09D+00 OVMax= 6.60D-02 Cycle 3 Pass 1 IDiag 1: E= -117.895982775781 Delta-E= -1.176286952539 Rises=F Damp=F DIIS: error= 4.52D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.895982775781 IErMin= 3 ErrMin= 4.52D-03 ErrMax= 4.52D-03 EMaxC= 1.00D-01 BMatC= 5.32D-03 BMatP= 6.29D-01 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.52D-02 Coeff-Com: -0.126D+00 0.215D+00 0.910D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.120D+00 0.205D+00 0.915D+00 Gap= 0.354 Goal= None Shift= 0.000 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=9.79D-04 MaxDP=8.54D-03 DE=-1.18D+00 OVMax= 1.96D-02 Cycle 4 Pass 1 IDiag 1: E= -117.896963572504 Delta-E= -0.000980796722 Rises=F Damp=F DIIS: error= 3.91D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.896963572504 IErMin= 4 ErrMin= 3.91D-03 ErrMax= 3.91D-03 EMaxC= 1.00D-01 BMatC= 3.53D-03 BMatP= 5.32D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.91D-02 Coeff-Com: -0.445D-01 0.697D-01 0.481D+00 0.494D+00 Coeff-En: 0.000D+00 0.000D+00 0.264D+00 0.736D+00 Coeff: -0.428D-01 0.670D-01 0.473D+00 0.503D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=3.53D-04 MaxDP=4.81D-03 DE=-9.81D-04 OVMax= 7.85D-03 Cycle 5 Pass 1 IDiag 1: E= -117.897871702957 Delta-E= -0.000908130453 Rises=F Damp=F DIIS: error= 3.43D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.897871702957 IErMin= 5 ErrMin= 3.43D-04 ErrMax= 3.43D-04 EMaxC= 1.00D-01 BMatC= 2.67D-05 BMatP= 3.53D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 Coeff-Com: -0.116D-02 0.183D-02-0.535D-02 0.712D-01 0.933D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.115D-02 0.182D-02-0.533D-02 0.710D-01 0.934D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=4.71D-05 MaxDP=4.06D-04 DE=-9.08D-04 OVMax= 8.07D-04 Cycle 6 Pass 1 IDiag 1: E= -117.897879244273 Delta-E= -0.000007541316 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.897879244273 IErMin= 6 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 2.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-03 0.496D-03-0.382D-02-0.195D-03 0.625D-01 0.941D+00 Coeff: -0.227D-03 0.496D-03-0.382D-02-0.195D-03 0.625D-01 0.941D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=1.92D-05 DE=-7.54D-06 OVMax= 6.47D-05 Cycle 7 Pass 1 IDiag 1: E= -117.897879276683 Delta-E= -0.000000032410 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.897879276683 IErMin= 7 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04 0.261D-04-0.352D-03-0.719D-03-0.543D-02 0.101D+00 Coeff-Com: 0.905D+00 Coeff: -0.101D-04 0.261D-04-0.352D-03-0.719D-03-0.543D-02 0.101D+00 Coeff: 0.905D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=5.84D-07 MaxDP=7.87D-06 DE=-3.24D-08 OVMax= 1.54D-05 Cycle 8 Pass 1 IDiag 1: E= -117.897879277085 Delta-E= -0.000000000402 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.897879277085 IErMin= 8 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-07 0.237D-05-0.117D-03-0.359D-03-0.402D-02 0.373D-01 Coeff-Com: 0.487D+00 0.481D+00 Coeff: 0.335D-07 0.237D-05-0.117D-03-0.359D-03-0.402D-02 0.373D-01 Coeff: 0.487D+00 0.481D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=4.33D-06 DE=-4.02D-10 OVMax= 6.03D-06 Cycle 9 Pass 1 IDiag 1: E= -117.897879277344 Delta-E= -0.000000000259 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.897879277344 IErMin= 9 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-05-0.563D-05 0.196D-04 0.123D-04-0.397D-03-0.405D-02 Coeff-Com: 0.991D-02 0.101D+00 0.893D+00 Coeff: 0.279D-05-0.563D-05 0.196D-04 0.123D-04-0.397D-03-0.405D-02 Coeff: 0.991D-02 0.101D+00 0.893D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=4.10D-07 DE=-2.59D-10 OVMax= 6.78D-07 Cycle 10 Pass 1 IDiag 1: E= -117.897879277348 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.08D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -117.897879277348 IErMin=10 ErrMin= 1.08D-08 ErrMax= 1.08D-08 EMaxC= 1.00D-01 BMatC= 2.20D-14 BMatP= 1.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-06-0.234D-06 0.120D-05-0.299D-06 0.721D-05-0.206D-03 Coeff-Com: -0.920D-03-0.757D-03 0.283D-02 0.999D+00 Coeff: 0.108D-06-0.234D-06 0.120D-05-0.299D-06 0.721D-05-0.206D-03 Coeff: -0.920D-03-0.757D-03 0.283D-02 0.999D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.44D-09 MaxDP=1.42D-08 DE=-3.33D-12 OVMax= 2.30D-08 SCF Done: E(UB+HF-LYP) = -117.897879277 A.U. after 10 cycles Convg = 0.1436D-08 -V/T = 2.0090 S**2 = 0.0000 KE= 1.168438183074D+02 PE=-4.229188879173D+02 EE= 1.128003732368D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 17:11:29 2009, MaxMem= 157286400 cpu: 17.9 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Tue Mar 17 17:11:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 17:11:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 17:11:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 17:12:35 2009, MaxMem= 157286400 cpu: 57.6 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. 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. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.88D-15 Conv= 1.00D-12. Inverted reduced A of dimension 150 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 31.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 17:13:27 2009, MaxMem= 157286400 cpu: 50.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 17:13:29 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 17:13:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second 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 Tue Mar 17 17:14:24 2009, MaxMem= 157286400 cpu: 51.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.17131502D-05-5.26024578D-08 6.77856317D-08 Polarizability= 3.20673555D+01-1.38084048D-06 3.20650215D+01 7.19010058D-09 8.52820970D-06 3.06810960D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000239 0.000000456 -0.000000002 2 6 0.000000430 -0.000000590 0.000000260 3 6 -0.000000686 0.000000138 -0.000000269 4 1 -0.000000149 -0.000000045 0.000000055 5 1 0.000000039 -0.000000159 -0.000000053 6 1 0.000000068 0.000000034 -0.000000025 7 1 0.000000023 0.000000053 0.000000040 8 1 0.000000001 0.000000069 0.000000023 9 1 0.000000035 0.000000043 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000686 RMS 0.000000236 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.334067D+00 2 0.176690D+00 0.512279D+00 3 -0.578886D-01 0.351341D-01 0.645652D+00 4 -0.175756D+00 -0.114366D+00 -0.625215D-02 0.621993D+00 5 -0.622300D-01 -0.620009D-01 -0.947646D-02 -0.133724D-01 0.217782D+00 6 -0.100037D-01 -0.167854D-01 -0.726504D-01 -0.381577D-02 0.296647D-01 7 -0.142218D-01 0.198501D-01 0.673553D-02 -0.164491D+00 0.671109D-01 8 -0.322845D-01 -0.224219D+00 0.639475D-02 0.119244D+00 -0.701815D-01 9 0.104871D-01 0.137035D-01 -0.719719D-01 -0.214873D-01 0.924675D-02 10 -0.438152D-01 -0.278999D-01 -0.341818D-01 -0.379886D-02 -0.141526D-01 11 -0.285524D-01 -0.116167D+00 -0.122840D+00 -0.862668D-04 -0.366668D-02 12 -0.363581D-01 -0.126375D+00 -0.257463D+00 0.120715D-02 0.965552D-03 13 -0.808052D-01 -0.492371D-01 0.951464D-01 -0.105494D-01 -0.970927D-02 14 -0.485850D-01 -0.851860D-01 0.891039D-01 0.513759D-04 -0.423944D-02 15 0.973227D-01 0.926394D-01 -0.251453D+00 -0.381419D-02 -0.343492D-02 16 -0.880516D-02 0.991453D-03 -0.149438D-01 -0.922634D-01 -0.498284D-02 17 -0.645745D-02 -0.246004D-02 -0.240997D-01 -0.529364D-02 -0.339625D-01 18 0.214449D-02 0.791174D-03 0.219287D-02 -0.106325D+00 -0.140587D-01 19 -0.115759D-01 0.295291D-02 0.112064D-01 -0.162339D+00 0.134942D-01 20 -0.133446D-01 0.798294D-03 0.217492D-01 0.137558D-01 -0.347617D-01 21 -0.417303D-02 0.187400D-03 0.170530D-02 0.142885D+00 -0.172027D-01 22 -0.174228D-02 -0.303186D-02 0.145801D-01 -0.299207D-02 0.104016D-01 23 0.437758D-02 -0.101499D-01 0.240587D-01 0.210494D-03 -0.469287D-02 24 0.308762D-03 -0.255830D-02 0.281984D-02 0.112964D-02 -0.677713D-03 25 0.265443D-02 -0.595023D-02 -0.144022D-01 -0.980288D-02 0.134404D-01 26 0.103864D-01 -0.128947D-01 -0.200246D-01 -0.143902D-03 -0.427634D-02 27 -0.183952D-02 0.326341D-02 0.116784D-02 -0.352782D-02 0.497336D-02 6 7 8 9 10 6 0.653406D+00 7 -0.177358D-01 0.312683D+00 8 0.165553D-01 -0.170543D+00 0.528394D+00 9 -0.761053D-01 -0.358686D-01 -0.147209D-01 0.652106D+00 10 -0.265199D-01 -0.180524D-02 0.427833D-02 0.125945D-01 0.471513D-01 11 0.195147D-02 -0.491121D-02 -0.127944D-01 -0.227840D-01 0.316698D-01 12 -0.162264D-02 0.113597D-02 0.463577D-02 0.551209D-02 0.392702D-01 13 0.256274D-01 0.224093D-02 0.319922D-02 -0.136695D-01 0.191120D-02 14 -0.108050D-02 -0.114376D-01 -0.995669D-02 0.224362D-01 0.732094D-02 15 0.570077D-02 -0.496449D-03 -0.164334D-02 -0.137192D-02 0.935962D-02 16 -0.102076D+00 -0.848647D-02 -0.239056D-02 -0.131177D-01 -0.251651D-02 17 -0.142024D-01 0.719120D-02 0.453712D-03 0.251981D-01 -0.509710D-02 18 -0.291618D+00 0.117458D-02 -0.691672D-03 -0.103306D-02 0.265316D-03 19 0.138633D+00 -0.108444D-01 -0.864159D-03 0.100423D-01 0.157540D-02 20 -0.170658D-01 0.133293D-01 -0.285920D-02 -0.218404D-01 0.284471D-02 21 -0.220743D+00 -0.596090D-02 0.716292D-03 0.463779D-02 -0.822607D-04 22 -0.282262D-01 -0.409982D-01 0.197670D-01 -0.301797D-01 0.215268D-03 23 0.182592D-03 0.201658D-01 -0.885257D-01 0.101786D+00 -0.193228D-02 24 -0.138112D-02 -0.322292D-01 0.105502D+00 -0.288319D+00 -0.500990D-03 25 0.241172D-01 -0.740758D-01 0.595935D-01 0.811989D-01 0.108263D-02 26 0.779960D-03 0.592442D-01 -0.120312D+00 -0.113025D+00 0.296817D-02 27 0.501318D-02 0.832449D-01 -0.116748D+00 -0.223455D+00 -0.204567D-03 11 12 13 14 15 11 0.126201D+00 12 0.132896D+00 0.265384D+00 13 0.298286D-02 -0.511248D-02 0.868116D-01 14 0.722159D-02 -0.126979D-01 0.538479D-01 0.929839D-01 15 0.108175D-01 -0.155155D-01 -0.101728D+00 -0.981391D-01 0.258941D+00 16 0.123643D-02 -0.253628D-03 0.170165D-02 -0.117844D-02 -0.236484D-03 17 0.598236D-04 -0.445572D-03 0.273904D-02 0.604866D-03 0.777218D-03 18 0.324855D-03 0.662932D-03 -0.212690D-03 0.397092D-03 0.112033D-02 19 -0.983586D-03 0.498929D-03 -0.234819D-02 0.122796D-02 -0.781459D-03 20 0.483869D-03 0.108208D-03 -0.508231D-02 0.122320D-04 -0.896473D-03 21 -0.597568D-03 0.136758D-02 -0.390557D-03 0.105662D-03 0.542209D-03 22 0.198922D-02 -0.770843D-03 0.108903D-02 -0.325916D-02 0.221049D-03 23 0.210906D-02 -0.145894D-03 0.307160D-02 -0.354629D-02 0.381020D-03 24 0.540415D-04 0.110241D-02 -0.101361D-03 -0.509881D-03 0.663529D-03 25 -0.334481D-02 0.382864D-03 -0.516253D-04 0.201211D-02 0.153279D-03 26 -0.344754D-02 0.105920D-02 -0.181195D-02 0.210586D-02 -0.501361D-03 27 0.177548D-03 0.571185D-03 0.440793D-03 0.384581D-03 0.137250D-02 16 17 18 19 20 16 0.101133D+00 17 0.554751D-02 0.358570D-01 18 0.113569D+00 0.144260D-01 0.302092D+00 19 0.985991D-02 -0.103709D-02 -0.103126D-01 0.176274D+00 20 0.844369D-03 -0.947890D-03 -0.649149D-03 -0.145683D-01 0.367102D-01 21 0.175490D-01 -0.152970D-02 -0.153139D-01 -0.149099D+00 0.176201D-01 22 -0.226200D-02 0.523852D-02 -0.450946D-03 0.149796D-02 -0.290568D-02 23 -0.110917D-02 -0.166553D-03 -0.224120D-03 0.958314D-03 0.679620D-03 24 -0.635811D-04 0.552515D-03 0.633160D-03 0.370812D-03 -0.367347D-04 25 0.163891D-02 -0.283098D-02 0.148072D-03 -0.209991D-02 0.512668D-02 26 0.104125D-02 0.561571D-03 -0.315526D-03 -0.118028D-02 -0.115350D-03 27 -0.426314D-03 -0.676451D-03 0.126353D-02 -0.558802D-03 0.101103D-02 21 22 23 24 25 21 0.226098D+00 22 0.353119D-03 0.439018D-01 23 0.686892D-03 -0.225202D-01 0.966351D-01 24 0.128643D-02 0.350495D-01 -0.112206D+00 0.298545D+00 25 -0.108206D-02 0.129051D-02 -0.322216D-02 -0.396353D-02 0.793637D-01 26 0.135941D-04 -0.567936D-02 0.765760D-02 0.988046D-02 -0.648246D-01 27 0.419864D-03 0.942389D-02 -0.145187D-01 -0.153500D-01 -0.865526D-01 26 27 26 0.130721D+00 27 0.122133D+00 0.228997D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.349546D+00 2 0.614321D-01 0.349545D+00 3 0.168407D-02 0.168387D-02 0.353897D+00 4 0.168404D-02 0.168390D-02 0.152431D-02 0.353897D+00 5 0.529541D-02 -0.193243D-02 -0.648424D-03 0.569344D-03 0.353950D+00 6 0.529539D-02 -0.193243D-02 0.569346D-03 -0.648426D-03 0.153375D-02 7 -0.193234D-02 0.529538D-02 0.569249D-03 -0.648371D-03 -0.645279D-03 8 -0.193234D-02 0.529535D-02 -0.648373D-03 0.569251D-03 0.550560D-03 9 0.217427D+00 0.217423D+00 -0.497107D-02 -0.497107D-02 0.582701D-02 10 -0.414272D-01 -0.477485D-01 0.140420D-02 -0.332857D-02 0.555412D-03 11 -0.414269D-01 -0.477481D-01 -0.332858D-02 0.140419D-02 -0.311827D-02 12 -0.477494D-01 -0.414264D-01 0.140429D-02 -0.332863D-02 -0.256180D-02 13 -0.477497D-01 -0.414267D-01 -0.332862D-02 0.140431D-02 -0.280347D-03 14 0.270694D-01 0.270690D-01 0.419038D-02 0.419038D-02 0.110478D-02 15 0.132522D-01 -0.110796D-02 0.199047D-02 -0.194974D-02 -0.153664D-03 16 0.132522D-01 -0.110797D-02 -0.194975D-02 0.199047D-02 -0.790150D-02 17 -0.241460D-01 0.166879D-02 0.137379D-03 0.137377D-03 0.745883D-02 18 -0.110802D-02 0.132521D-01 -0.194945D-02 0.199032D-02 -0.697080D-03 19 -0.110803D-02 0.132522D-01 0.199032D-02 -0.194946D-02 0.589878D-04 20 0.166876D-02 -0.241459D-01 0.137318D-03 0.137319D-03 0.416289D-03 21 0.230637D-02 0.157198D-03 -0.174443D-02 0.140258D-02 0.141061D-02 22 -0.230622D-02 -0.157026D-03 -0.140258D-02 0.174443D-02 0.305332D-02 23 0.435186D-01 0.517892D-01 -0.250599D-02 -0.304543D-02 0.235050D-03 24 0.389060D-01 0.514750D-01 -0.216414D-02 -0.270358D-02 0.187775D-02 25 -0.389061D-01 -0.514751D-01 0.270358D-02 0.216414D-02 -0.177957D-02 26 -0.435187D-01 -0.517893D-01 0.304542D-02 0.250599D-02 -0.136862D-03 27 0.157334D-03 0.230632D-02 0.140246D-02 -0.174442D-02 0.259404D-02 28 -0.157160D-03 -0.230617D-02 0.174442D-02 -0.140246D-02 0.237506D-02 29 -0.514759D-01 -0.389053D-01 0.216418D-02 0.270349D-02 -0.136848D-02 30 -0.517904D-01 -0.435178D-01 0.250614D-02 0.304545D-02 -0.158746D-02 31 0.517903D-01 0.435178D-01 -0.304545D-02 -0.250614D-02 0.110645D-02 32 0.514758D-01 0.389053D-01 -0.270349D-02 -0.216418D-02 0.887469D-03 6 7 8 9 10 6 0.353950D+00 7 0.550560D-03 0.353950D+00 8 -0.645280D-03 0.153377D-02 0.353950D+00 9 0.582699D-02 0.582691D-02 0.582689D-02 0.780375D+00 10 -0.311827D-02 -0.280344D-03 -0.256176D-02 -0.177917D+00 0.725427D-01 11 0.555426D-03 -0.256176D-02 -0.280331D-03 -0.177916D+00 0.198261D-01 12 -0.280334D-03 -0.311836D-02 0.555496D-03 -0.177917D+00 0.472804D-01 13 -0.256180D-02 0.555482D-03 -0.311836D-02 -0.177919D+00 0.396173D-01 14 0.110477D-02 0.110480D-02 0.110479D-02 0.140560D+00 -0.423691D-01 15 -0.790150D-02 -0.697052D-03 0.590199D-04 -0.429201D-02 0.644372D-02 16 -0.153663D-03 0.590228D-04 -0.697050D-03 -0.429201D-02 -0.365030D-02 17 0.745883D-02 0.416275D-03 0.416274D-03 -0.110032D-01 0.187210D-02 18 0.589848D-04 -0.153735D-03 -0.790141D-02 -0.429171D-02 0.379103D-03 19 -0.697078D-03 -0.790141D-02 -0.153732D-03 -0.429172D-02 0.130090D-02 20 0.416288D-03 0.745884D-02 0.745884D-02 -0.110031D-01 0.243056D-02 21 -0.305331D-02 0.259410D-02 -0.237519D-02 0.180753D-01 0.636431D-03 22 -0.141061D-02 0.237520D-02 -0.259410D-02 -0.180748D-01 0.898357D-02 23 0.136854D-03 0.110637D-02 0.158737D-02 0.170762D+00 -0.399244D-01 24 0.177956D-02 0.887472D-03 0.136846D-02 0.134612D+00 -0.315772D-01 25 -0.187775D-02 -0.136847D-02 -0.887469D-03 -0.134612D+00 0.275815D-01 26 -0.235047D-03 -0.158737D-02 -0.110637D-02 -0.170763D+00 0.359286D-01 27 -0.237505D-02 0.141059D-02 -0.305331D-02 0.180748D-01 0.237167D-01 28 -0.259404D-02 0.305331D-02 -0.141059D-02 -0.180744D-01 0.313459D-01 29 -0.887466D-03 -0.177957D-02 -0.187772D-02 -0.134614D+00 0.226381D-01 30 -0.110645D-02 -0.136851D-03 -0.235003D-03 -0.170763D+00 0.302673D-01 31 0.158746D-02 0.235005D-03 0.136844D-03 0.170763D+00 -0.358489D-01 32 0.136847D-02 0.187773D-02 0.177956D-02 0.134613D+00 -0.282197D-01 11 12 13 14 15 11 0.725421D-01 12 0.396168D-01 0.725429D-01 13 0.472804D-01 0.198269D-01 0.725434D-01 14 -0.423689D-01 -0.423692D-01 -0.423694D-01 0.503709D-01 15 -0.365032D-02 0.130096D-02 0.379092D-03 -0.111244D-02 0.867361D-01 16 0.644372D-02 0.379092D-03 0.130097D-02 -0.111245D-02 -0.357913D-01 17 0.187209D-02 0.243062D-02 0.243064D-02 -0.111485D-02 -0.382532D-01 18 0.130089D-02 -0.365016D-02 0.644354D-02 -0.111249D-02 -0.415076D-02 19 0.379102D-03 0.644354D-02 -0.365014D-02 -0.111251D-02 0.517728D-02 20 0.243054D-02 0.187206D-02 0.187207D-02 -0.111474D-02 -0.501235D-03 21 -0.898366D-02 -0.313461D-01 0.237166D-01 0.294798D-02 -0.574844D-02 22 -0.636584D-03 -0.237167D-01 0.313460D-01 -0.294789D-02 0.170116D-02 23 -0.359283D-01 -0.302672D-01 -0.358492D-01 0.224093D-01 -0.857267D-02 24 -0.275812D-01 -0.226378D-01 -0.282198D-01 0.165135D-01 -0.112308D-02 25 0.315771D-01 0.282196D-01 0.226381D-01 -0.165135D-01 -0.619338D-02 26 0.399242D-01 0.358490D-01 0.302675D-01 -0.224094D-01 0.125622D-02 27 -0.313460D-01 -0.898365D-02 0.636484D-03 0.294797D-02 0.239732D-02 28 -0.237168D-01 -0.636637D-03 0.898355D-02 -0.294789D-02 0.308649D-02 29 0.282196D-01 0.315775D-01 0.275820D-01 -0.165136D-01 -0.325523D-02 30 0.358487D-01 0.399245D-01 0.359291D-01 -0.224095D-01 -0.256605D-02 31 -0.302670D-01 -0.359287D-01 -0.399248D-01 0.224095D-01 -0.379937D-02 32 -0.226378D-01 -0.275817D-01 -0.315777D-01 0.165136D-01 -0.311019D-02 16 17 18 19 20 16 0.867361D-01 17 -0.382533D-01 0.636513D-01 18 0.517728D-02 -0.501170D-03 0.867364D-01 19 -0.415076D-02 -0.501167D-03 -0.357917D-01 0.867364D-01 20 -0.501233D-03 0.710546D-03 -0.382533D-01 -0.382533D-01 0.636513D-01 21 -0.170117D-02 -0.610146D-03 0.239725D-02 -0.308655D-02 0.115472D-03 22 0.574845D-02 0.610139D-03 0.308655D-02 -0.239725D-02 -0.115479D-03 23 -0.125623D-02 -0.258097D-02 -0.379916D-02 0.256592D-02 -0.277596D-02 24 0.619339D-02 -0.136069D-02 -0.310985D-02 0.325522D-02 -0.300691D-02 25 0.112307D-02 0.136069D-02 -0.325521D-02 0.310985D-02 0.300691D-02 26 0.857269D-02 0.258097D-02 -0.256591D-02 0.379915D-02 0.277596D-02 27 -0.308649D-02 0.115367D-03 -0.574852D-02 -0.170107D-02 -0.610086D-03 28 -0.239732D-02 -0.115373D-03 0.170106D-02 0.574853D-02 0.610078D-03 29 0.311019D-02 0.300679D-02 -0.619353D-02 0.112305D-02 0.136078D-02 30 0.379937D-02 0.277605D-02 0.125606D-02 0.857265D-02 0.258094D-02 31 0.256606D-02 -0.277605D-02 -0.857264D-02 -0.125606D-02 -0.258095D-02 32 0.325523D-02 -0.300679D-02 -0.112305D-02 0.619354D-02 -0.136078D-02 21 22 23 24 25 21 0.424189D-01 22 0.289227D-01 0.424189D-01 23 0.108474D-01 -0.105110D-01 0.552055D-01 24 -0.264881D-02 0.298524D-02 0.338471D-01 0.394812D-01 25 0.298513D-02 -0.264891D-02 -0.249999D-01 -0.306339D-01 0.394812D-01 26 -0.105111D-01 0.108473D-01 -0.463582D-01 -0.249999D-01 0.338472D-01 27 0.161752D-01 0.152703D-01 0.170917D-02 0.804208D-03 -0.496975D-02 28 0.152703D-01 0.161752D-01 -0.587460D-02 -0.496966D-02 0.804133D-03 29 -0.496984D-02 0.804301D-03 -0.267312D-01 -0.209571D-01 0.240672D-01 30 -0.587480D-02 0.170924D-02 -0.343150D-01 -0.267309D-01 0.298411D-01 31 0.170934D-02 -0.587470D-02 0.374251D-01 0.298411D-01 -0.267309D-01 32 0.804377D-03 -0.496976D-02 0.298413D-01 0.240672D-01 -0.209571D-01 26 27 28 29 30 26 0.552056D-01 27 -0.587471D-02 0.424189D-01 28 0.170908D-02 0.289227D-01 0.424188D-01 29 0.298414D-01 0.298520D-02 -0.264898D-02 0.394816D-01 30 0.374252D-01 -0.105109D-01 0.108471D-01 0.338474D-01 0.552055D-01 31 -0.343150D-01 0.108473D-01 -0.105108D-01 -0.250001D-01 -0.463582D-01 32 -0.267312D-01 -0.264888D-02 0.298531D-02 -0.306343D-01 -0.250001D-01 31 32 31 0.552054D-01 32 0.338473D-01 0.394815D-01 Leave Link 716 at Tue Mar 17 17:14:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001207 RMS 0.000000280 Search for a local minimum. Step number 31 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.00D+00 RLast= 3.57D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01495 0.02149 0.03150 0.03760 0.04116 Eigenvalues --- 0.05957 0.09138 0.10444 0.10917 0.11540 Eigenvalues --- 0.13651 0.14723 0.26695 0.29504 0.35182 Eigenvalues --- 0.35206 0.35493 0.35599 0.35622 0.35739 Eigenvalues --- 1.365471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quintic linear search produced a step of -0.00044. Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85515 0.00000 0.00000 0.00000 0.00000 2.85515 R2 2.85515 0.00000 0.00000 0.00000 0.00000 2.85515 R3 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R4 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R5 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R6 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R7 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R8 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 A1 1.04710 0.00000 0.00000 0.00000 0.00000 1.04710 A2 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A3 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A4 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A5 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A6 1.99380 0.00000 0.00000 0.00000 0.00000 1.99379 A7 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 A8 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 A9 1.99353 0.00000 0.00000 0.00000 0.00000 1.99353 A10 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 A11 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 A12 1.99353 0.00000 0.00000 0.00000 0.00000 1.99353 D1 1.88354 0.00000 0.00000 0.00000 0.00000 1.88354 D2 -1.88354 0.00000 0.00000 0.00000 0.00000 -1.88354 D3 -2.51623 0.00000 0.00000 0.00000 0.00000 -2.51623 D4 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D5 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D6 2.51623 0.00000 0.00000 0.00000 0.00000 2.51623 D7 1.88354 0.00000 0.00000 0.00000 0.00000 1.88354 D8 -1.88354 0.00000 0.00000 0.00000 0.00000 -1.88354 D9 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D10 2.51623 0.00000 0.00000 0.00000 0.00000 2.51623 D11 -2.51623 0.00000 0.00000 0.00000 0.00000 -2.51623 D12 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.287520D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5109 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 59.9943 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.0464 -DE/DX = 0.0 ! ! A3 A(2,1,5) 118.0465 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.0465 -DE/DX = 0.0 ! ! A5 A(3,1,5) 118.0464 -DE/DX = 0.0 ! ! A6 A(4,1,5) 114.2361 -DE/DX = 0.0 ! ! A7 A(1,2,6) 118.0511 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.0511 -DE/DX = 0.0 ! ! A9 A(6,2,7) 114.221 -DE/DX = 0.0 ! ! A10 A(1,3,8) 118.0511 -DE/DX = 0.0 ! ! A11 A(1,3,9) 118.0511 -DE/DX = 0.0 ! ! A12 A(8,3,9) 114.2209 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 107.919 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -107.9191 -DE/DX = 0.0 ! ! D3 D(4,1,2,6) -144.1695 -DE/DX = 0.0 ! ! D4 D(4,1,2,7) -0.0075 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 0.0077 -DE/DX = 0.0 ! ! D6 D(5,1,2,7) 144.1696 -DE/DX = 0.0 ! ! D7 D(2,1,3,8) 107.919 -DE/DX = 0.0 ! ! D8 D(2,1,3,9) -107.919 -DE/DX = 0.0 ! ! D9 D(4,1,3,8) 0.0075 -DE/DX = 0.0 ! ! D10 D(4,1,3,9) 144.1695 -DE/DX = 0.0 ! ! D11 D(5,1,3,8) -144.1694 -DE/DX = 0.0 ! ! D12 D(5,1,3,9) -0.0074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 8 3.332 Angstoms. Leave Link 103 at Tue Mar 17 17:14:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205556 -0.329626 -0.002155 2 6 0 1.113642 0.394832 0.130653 3 6 0 -0.157383 1.177060 -0.103822 4 1 0 -0.388467 -0.900700 -0.915790 5 1 0 -0.642657 -0.770226 0.897359 6 1 0 1.573987 0.446938 1.120469 7 1 0 1.828158 0.316472 -0.692569 8 1 0 -0.307646 1.630915 -1.086575 9 1 0 -0.561818 1.761379 0.726462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510881 0.000000 3 C 1.510881 1.510750 0.000000 4 H 1.092845 2.242717 2.242717 0.000000 5 H 1.092845 2.242718 2.242716 1.835523 0.000000 6 H 2.242791 1.092871 2.242679 3.132683 2.538656 7 H 2.242790 1.092871 2.242679 2.538654 3.132684 8 H 2.242791 2.242679 1.092871 2.538656 3.132683 9 H 2.242791 2.242679 1.092871 3.132684 2.538654 6 7 8 9 6 H 0.000000 7 H 1.835410 0.000000 8 H 3.132633 2.538634 0.000000 9 H 2.538634 3.132633 1.835410 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872345 -0.000236 0.000000 2 6 0 0.435950 0.755493 0.000000 3 6 0 0.436359 -0.755257 0.000000 4 1 0 -1.465661 -0.000395 0.917762 5 1 0 -1.465661 -0.000400 -0.917762 6 1 0 0.732541 1.269515 -0.917706 7 1 0 0.732541 1.269516 0.917705 8 1 0 0.733229 -1.269118 0.917705 9 1 0 0.733229 -1.269119 -0.917704 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9895747 19.9869558 12.5149939 Leave Link 202 at Tue Mar 17 17:14:29 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. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18756 -10.18726 -10.18726 -0.84673 -0.59338 Alpha occ. eigenvalues -- -0.59336 -0.48870 -0.46200 -0.36003 -0.36000 Alpha occ. eigenvalues -- -0.29345 -0.29341 Alpha virt. eigenvalues -- 0.06747 0.07764 0.11086 0.11086 0.14326 Alpha virt. eigenvalues -- 0.18067 0.18068 0.24431 0.24435 0.38085 Alpha virt. eigenvalues -- 0.39253 0.47879 0.47884 0.52873 0.55896 Alpha virt. eigenvalues -- 0.55900 0.61674 0.63623 0.63624 0.65879 Alpha virt. eigenvalues -- 0.66292 0.66292 0.68113 0.68114 0.79753 Alpha virt. eigenvalues -- 1.13293 1.17184 1.17186 1.19029 1.19029 Alpha virt. eigenvalues -- 1.19200 1.43570 1.45872 1.45876 1.55627 Alpha virt. eigenvalues -- 1.55630 1.57991 1.57998 1.60513 1.71613 Alpha virt. eigenvalues -- 1.72012 1.72556 1.72560 1.78186 1.78190 Alpha virt. eigenvalues -- 1.92347 1.92349 2.07601 2.08875 2.08944 Alpha virt. eigenvalues -- 2.08947 2.28878 2.28889 2.31049 2.35800 Alpha virt. eigenvalues -- 2.42025 2.57000 2.57010 2.75908 2.75918 Beta occ. eigenvalues -- -10.18756 -10.18726 -10.18726 -0.84673 -0.59338 Beta occ. eigenvalues -- -0.59336 -0.48870 -0.46200 -0.36003 -0.36000 Beta occ. eigenvalues -- -0.29345 -0.29341 Beta virt. eigenvalues -- 0.06747 0.07764 0.11086 0.11086 0.14326 Beta virt. eigenvalues -- 0.18067 0.18068 0.24431 0.24435 0.38085 Beta virt. eigenvalues -- 0.39253 0.47879 0.47884 0.52873 0.55896 Beta virt. eigenvalues -- 0.55900 0.61674 0.63623 0.63624 0.65879 Beta virt. eigenvalues -- 0.66292 0.66292 0.68113 0.68114 0.79753 Beta virt. eigenvalues -- 1.13293 1.17184 1.17186 1.19029 1.19029 Beta virt. eigenvalues -- 1.19200 1.43570 1.45872 1.45876 1.55627 Beta virt. eigenvalues -- 1.55630 1.57991 1.57998 1.60513 1.71613 Beta virt. eigenvalues -- 1.72012 1.72556 1.72560 1.78186 1.78190 Beta virt. eigenvalues -- 1.92347 1.92349 2.07601 2.08875 2.08944 Beta virt. eigenvalues -- 2.08947 2.28878 2.28889 2.31049 2.35800 Beta virt. eigenvalues -- 2.42025 2.57000 2.57010 2.75908 2.75918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.630628 0.346682 0.346682 0.388597 0.388597 -0.014331 2 C 0.346682 4.630659 0.346763 -0.014330 -0.014330 0.388597 3 C 0.346682 0.346763 4.630660 -0.014330 -0.014330 -0.014335 4 H 0.388597 -0.014330 -0.014330 0.675643 -0.045609 0.004483 5 H 0.388597 -0.014330 -0.014330 -0.045609 0.675643 -0.010449 6 H -0.014331 0.388597 -0.014335 0.004483 -0.010449 0.675647 7 H -0.014331 0.388597 -0.014335 -0.010449 0.004483 -0.045611 8 H -0.014331 -0.014335 0.388597 -0.010449 0.004483 0.004485 9 H -0.014331 -0.014335 0.388597 0.004483 -0.010449 -0.010454 7 8 9 1 C -0.014331 -0.014331 -0.014331 2 C 0.388597 -0.014335 -0.014335 3 C -0.014335 0.388597 0.388597 4 H -0.010449 -0.010449 0.004483 5 H 0.004483 0.004483 -0.010449 6 H -0.045611 0.004485 -0.010454 7 H 0.675647 -0.010454 0.004485 8 H -0.010454 0.675647 -0.045611 9 H 0.004485 -0.045611 0.675647 Mulliken atomic charges: 1 1 C -0.043861 2 C -0.043969 3 C -0.043969 4 H 0.021961 5 H 0.021961 6 H 0.021969 7 H 0.021969 8 H 0.021969 9 H 0.021969 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000061 2 C -0.000031 3 C -0.000031 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 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 spin densities= 0.00000 APT atomic charges: 1 1 C 0.021543 2 C 0.021755 3 C 0.021754 4 H -0.010805 5 H -0.010805 6 H -0.010861 7 H -0.010861 8 H -0.010861 9 H -0.010861 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000066 2 C 0.000033 3 C 0.000033 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 APT charges= 0.00000 Electronic spatial extent (au): = 157.4239 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6518 YY= -20.6522 ZZ= -18.4702 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7271 YY= -0.7274 ZZ= 1.4545 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8920 YYY= 0.0015 ZZZ= 0.0000 XYY= 1.8934 XXY= -0.0015 XXZ= 0.0000 XZZ= -0.0003 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.2000 YYYY= -88.1916 ZZZZ= -40.4934 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.3984 XXZZ= -19.6563 YYZZ= -19.6557 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.537681709579D+01 E-N=-4.229188886723D+02 KE= 1.168438183074D+02 Exact polarizability: 32.067 0.000 32.065 0.000 0.000 30.681 Approx polarizability: 42.691 0.000 42.688 0.000 0.000 41.276 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 C(13) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 17 17:14:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Rotating derivatives to standard orientation. Dipole = 7.17131502D-05-5.26024573D-08 6.77856585D-08 Polarizability= 3.20673555D+01-1.38084046D-06 3.20650215D+01 7.70843950D-09 8.52820984D-06 3.06810960D+01 Full mass-weighted force constant matrix: Low frequencies --- -12.4601 -6.6907 -0.0009 -0.0006 -0.0005 10.2487 Low frequencies --- 728.3068 728.4515 852.9777 Diagonal vibrational polarizability: 0.8122167 0.8123460 0.1086127 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 728.3068 728.4500 852.9776 Red. masses -- 1.0230 1.0226 1.0444 Frc consts -- 0.3197 0.3197 0.4477 IR Inten -- 0.0000 0.0000 0.7062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 2 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.03 3 6 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.03 4 1 0.33 0.02 0.18 -0.01 0.44 -0.01 -0.35 0.00 -0.20 5 1 -0.33 -0.02 0.18 0.01 -0.44 -0.01 0.35 0.00 -0.20 6 1 0.26 -0.32 -0.08 0.32 0.14 0.16 -0.18 -0.31 -0.20 7 1 -0.26 0.32 -0.08 -0.32 -0.14 0.16 0.18 0.31 -0.20 8 1 -0.24 -0.33 -0.09 0.34 -0.12 -0.15 0.18 -0.31 -0.20 9 1 0.24 0.33 -0.09 -0.34 0.12 -0.15 -0.18 0.31 -0.20 4 5 6 A A A Frequencies -- 887.8346 888.0370 1042.4746 Red. masses -- 3.3425 3.3260 1.3170 Frc consts -- 1.5523 1.5454 0.8433 IR Inten -- 17.1997 17.2545 6.0421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 0.00 0.28 0.00 0.00 0.00 0.14 0.00 2 6 -0.23 -0.15 0.00 -0.11 0.23 0.00 -0.07 0.00 0.00 3 6 0.23 -0.15 0.00 -0.12 -0.23 0.00 0.07 0.00 0.00 4 1 0.00 0.45 0.00 0.24 -0.01 -0.03 0.00 -0.59 0.00 5 1 0.00 0.45 0.00 0.24 -0.01 0.03 0.00 -0.59 0.00 6 1 -0.30 -0.06 0.03 -0.28 0.30 -0.02 0.23 -0.14 0.01 7 1 -0.30 -0.06 -0.03 -0.28 0.30 0.02 0.23 -0.14 -0.01 8 1 0.30 -0.07 0.03 -0.28 -0.30 0.01 -0.23 -0.14 0.01 9 1 0.30 -0.07 -0.03 -0.28 -0.30 -0.01 -0.23 -0.14 -0.01 7 8 9 A A A Frequencies -- 1044.0982 1069.6073 1135.9518 Red. masses -- 1.3192 1.4287 1.0079 Frc consts -- 0.8473 0.9630 0.7663 IR Inten -- 6.0043 0.0117 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 2 6 0.09 -0.07 0.00 0.10 -0.06 0.00 0.00 0.00 0.00 3 6 0.09 0.07 0.00 -0.10 -0.06 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.02 0.00 -0.37 0.00 0.00 -0.41 0.00 5 1 -0.01 0.00 -0.02 0.00 -0.37 0.00 0.00 0.41 0.00 6 1 -0.43 0.24 0.01 -0.36 0.21 0.00 0.35 -0.20 0.00 7 1 -0.43 0.24 -0.01 -0.36 0.21 0.00 -0.35 0.20 0.00 8 1 -0.43 -0.24 -0.01 0.36 0.21 0.00 0.35 0.20 0.00 9 1 -0.43 -0.24 0.01 0.36 0.21 0.00 -0.35 -0.20 0.00 10 11 12 A A A Frequencies -- 1195.1545 1195.5910 1218.1135 Red. masses -- 1.4503 1.4512 2.4074 Frc consts -- 1.2206 1.2222 2.1046 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 0.00 0.21 0.00 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.14 -0.10 -0.18 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.14 -0.10 0.18 0.00 4 1 -0.40 0.00 -0.08 0.00 0.39 0.00 0.37 0.00 0.08 5 1 0.40 0.00 -0.08 0.00 -0.39 0.00 0.37 0.00 -0.08 6 1 0.39 0.00 0.04 0.00 -0.40 -0.07 -0.19 -0.32 -0.08 7 1 -0.39 0.00 0.04 0.00 0.40 -0.07 -0.19 -0.32 0.08 8 1 -0.39 0.00 0.04 0.00 0.40 0.07 -0.19 0.32 0.08 9 1 0.39 0.00 0.04 0.00 -0.40 0.07 -0.19 0.32 -0.08 13 14 15 A A A Frequencies -- 1439.4774 1440.9249 1498.2862 Red. masses -- 1.0886 1.0884 1.4029 Frc consts -- 1.3290 1.3314 1.8555 IR Inten -- 0.6393 0.6358 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 0.01 0.00 0.11 0.00 0.00 2 6 0.03 0.02 0.00 0.02 0.05 0.00 -0.05 -0.10 0.00 3 6 0.03 -0.02 0.00 -0.02 0.05 0.00 -0.06 0.10 0.00 4 1 -0.47 0.00 -0.33 0.00 -0.01 0.00 -0.30 0.00 -0.26 5 1 -0.47 0.00 0.33 0.00 -0.01 0.00 -0.30 0.00 0.26 6 1 -0.13 -0.20 -0.16 -0.20 -0.36 -0.29 0.15 0.27 0.26 7 1 -0.13 -0.20 0.16 -0.20 -0.36 0.29 0.15 0.27 -0.26 8 1 -0.13 0.20 0.16 0.20 -0.36 -0.29 0.15 -0.27 -0.26 9 1 -0.13 0.20 -0.16 0.20 -0.36 0.29 0.15 -0.27 0.26 16 17 18 A A A Frequencies -- 3120.7971 3121.1122 3130.0260 Red. masses -- 1.0504 1.0505 1.0643 Frc consts -- 6.0277 6.0292 6.1432 IR Inten -- 24.1987 24.2553 0.0060 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 2 6 0.01 0.02 0.00 0.02 0.04 0.00 -0.02 -0.04 0.00 3 6 0.01 -0.02 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 4 1 -0.30 0.00 0.50 0.00 0.00 0.00 -0.20 0.00 0.34 5 1 -0.30 0.00 -0.50 0.00 0.00 0.00 -0.20 0.00 -0.34 6 1 -0.07 -0.13 0.24 -0.13 -0.22 0.43 0.11 0.18 -0.35 7 1 -0.07 -0.13 -0.24 -0.13 -0.22 -0.43 0.11 0.18 0.35 8 1 -0.07 0.13 -0.24 0.13 -0.22 0.43 0.11 -0.18 0.35 9 1 -0.07 0.13 0.24 0.13 -0.22 -0.43 0.11 -0.18 -0.35 19 20 21 A A A Frequencies -- 3203.9152 3204.0006 3224.6345 Red. masses -- 1.1197 1.1196 1.1157 Frc consts -- 6.7718 6.7717 6.8356 IR Inten -- 0.0002 0.0000 31.8737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.06 3 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.06 4 1 -0.31 0.00 0.48 0.00 0.00 0.00 0.22 0.00 -0.34 5 1 0.31 0.00 0.48 0.00 0.00 0.00 -0.22 0.00 -0.34 6 1 0.07 0.14 -0.24 -0.14 -0.23 0.42 0.11 0.19 -0.34 7 1 -0.07 -0.14 -0.24 0.14 0.23 0.42 -0.11 -0.19 -0.34 8 1 -0.08 0.14 -0.24 -0.14 0.23 -0.42 -0.11 0.19 -0.34 9 1 0.08 -0.14 -0.24 0.14 -0.23 -0.42 0.11 -0.19 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 90.28412 90.29595 144.20632 X 1.00000 0.00016 0.00000 Y -0.00016 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.95935 0.95922 0.60062 Rotational constants (GHZ): 19.98957 19.98696 12.51499 Zero-point vibrational energy 211558.2 (Joules/Mol) 50.56363 (Kcal/Mol) Vibrational temperatures: 1047.87 1048.08 1227.24 1277.39 1277.69 (Kelvin) 1499.89 1502.22 1538.92 1634.38 1719.56 1720.19 1752.59 2071.08 2073.17 2155.70 4490.13 4490.58 4503.40 4609.71 4609.84 4639.52 Zero-point correction= 0.080578 (Hartree/Particle) Thermal correction to Energy= 0.083971 Thermal correction to Enthalpy= 0.084915 Thermal correction to Gibbs Free Energy= 0.056273 Sum of electronic and zero-point Energies= -117.817301 Sum of electronic and thermal Energies= -117.813908 Sum of electronic and thermal Enthalpies= -117.812964 Sum of electronic and thermal Free Energies= -117.841606 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.693 11.206 60.282 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 21.691 Vibrational 50.915 5.244 1.456 Q Log10(Q) Ln(Q) Total Bot 0.130668D-25 -25.883832 -59.599725 Total V=0 0.151189D+12 11.179521 25.741799 Vib (Bot) 0.993420D-37 -37.002867 -85.202250 Vib (V=0) 0.114944D+01 0.060486 0.139274 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.122738D+05 4.088978 9.415221 stabilite de la fonction donde et reopt IR Spectrum 33 333 1 11 11 1111 22 111 4 44 21 1000 888 7 20 322 9 43 19 3744 885 2 54 011 8 19 85 6042 883 8 X XX XX XX XXX X XX XX XX X XX XX XX X XX XX XX X XX XX X XX XX X XX XX X XX XX X XX XX X XX XX X XX XX X XX X XX X XX X XX X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000239 0.000000456 -0.000000002 2 6 0.000000430 -0.000000590 0.000000260 3 6 -0.000000686 0.000000138 -0.000000269 4 1 -0.000000149 -0.000000045 0.000000055 5 1 0.000000039 -0.000000159 -0.000000053 6 1 0.000000068 0.000000034 -0.000000025 7 1 0.000000023 0.000000053 0.000000040 8 1 0.000000001 0.000000069 0.000000023 9 1 0.000000035 0.000000043 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000686 RMS 0.000000236 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.334067D+00 2 0.176690D+00 0.512279D+00 3 -0.578886D-01 0.351341D-01 0.645652D+00 4 -0.175756D+00 -0.114366D+00 -0.625215D-02 0.621993D+00 5 -0.622300D-01 -0.620009D-01 -0.947646D-02 -0.133724D-01 0.217782D+00 6 -0.100037D-01 -0.167854D-01 -0.726504D-01 -0.381577D-02 0.296647D-01 7 -0.142218D-01 0.198501D-01 0.673553D-02 -0.164491D+00 0.671109D-01 8 -0.322845D-01 -0.224219D+00 0.639475D-02 0.119244D+00 -0.701815D-01 9 0.104871D-01 0.137035D-01 -0.719719D-01 -0.214873D-01 0.924675D-02 10 -0.438152D-01 -0.278999D-01 -0.341818D-01 -0.379886D-02 -0.141526D-01 11 -0.285524D-01 -0.116167D+00 -0.122840D+00 -0.862668D-04 -0.366668D-02 12 -0.363581D-01 -0.126375D+00 -0.257463D+00 0.120715D-02 0.965552D-03 13 -0.808052D-01 -0.492371D-01 0.951464D-01 -0.105494D-01 -0.970927D-02 14 -0.485850D-01 -0.851860D-01 0.891039D-01 0.513759D-04 -0.423944D-02 15 0.973227D-01 0.926394D-01 -0.251453D+00 -0.381419D-02 -0.343492D-02 16 -0.880516D-02 0.991453D-03 -0.149438D-01 -0.922634D-01 -0.498284D-02 17 -0.645745D-02 -0.246004D-02 -0.240997D-01 -0.529364D-02 -0.339625D-01 18 0.214449D-02 0.791174D-03 0.219287D-02 -0.106325D+00 -0.140587D-01 19 -0.115759D-01 0.295291D-02 0.112064D-01 -0.162339D+00 0.134942D-01 20 -0.133446D-01 0.798294D-03 0.217492D-01 0.137558D-01 -0.347617D-01 21 -0.417303D-02 0.187400D-03 0.170530D-02 0.142885D+00 -0.172027D-01 22 -0.174228D-02 -0.303186D-02 0.145801D-01 -0.299207D-02 0.104016D-01 23 0.437758D-02 -0.101499D-01 0.240587D-01 0.210494D-03 -0.469287D-02 24 0.308762D-03 -0.255830D-02 0.281984D-02 0.112964D-02 -0.677713D-03 25 0.265443D-02 -0.595023D-02 -0.144022D-01 -0.980288D-02 0.134404D-01 26 0.103864D-01 -0.128947D-01 -0.200246D-01 -0.143902D-03 -0.427634D-02 27 -0.183952D-02 0.326341D-02 0.116784D-02 -0.352782D-02 0.497336D-02 6 7 8 9 10 6 0.653406D+00 7 -0.177358D-01 0.312683D+00 8 0.165553D-01 -0.170543D+00 0.528394D+00 9 -0.761053D-01 -0.358686D-01 -0.147209D-01 0.652106D+00 10 -0.265199D-01 -0.180524D-02 0.427833D-02 0.125945D-01 0.471513D-01 11 0.195147D-02 -0.491121D-02 -0.127944D-01 -0.227840D-01 0.316698D-01 12 -0.162264D-02 0.113597D-02 0.463577D-02 0.551209D-02 0.392702D-01 13 0.256274D-01 0.224093D-02 0.319922D-02 -0.136695D-01 0.191120D-02 14 -0.108050D-02 -0.114376D-01 -0.995669D-02 0.224362D-01 0.732094D-02 15 0.570077D-02 -0.496449D-03 -0.164334D-02 -0.137192D-02 0.935962D-02 16 -0.102076D+00 -0.848647D-02 -0.239056D-02 -0.131177D-01 -0.251651D-02 17 -0.142024D-01 0.719120D-02 0.453712D-03 0.251981D-01 -0.509710D-02 18 -0.291618D+00 0.117458D-02 -0.691672D-03 -0.103306D-02 0.265316D-03 19 0.138633D+00 -0.108444D-01 -0.864159D-03 0.100423D-01 0.157540D-02 20 -0.170658D-01 0.133293D-01 -0.285920D-02 -0.218404D-01 0.284471D-02 21 -0.220743D+00 -0.596090D-02 0.716292D-03 0.463779D-02 -0.822607D-04 22 -0.282262D-01 -0.409982D-01 0.197670D-01 -0.301797D-01 0.215268D-03 23 0.182592D-03 0.201658D-01 -0.885257D-01 0.101786D+00 -0.193228D-02 24 -0.138112D-02 -0.322292D-01 0.105502D+00 -0.288319D+00 -0.500990D-03 25 0.241172D-01 -0.740758D-01 0.595935D-01 0.811989D-01 0.108263D-02 26 0.779960D-03 0.592442D-01 -0.120312D+00 -0.113025D+00 0.296817D-02 27 0.501318D-02 0.832449D-01 -0.116748D+00 -0.223455D+00 -0.204567D-03 11 12 13 14 15 11 0.126201D+00 12 0.132896D+00 0.265384D+00 13 0.298286D-02 -0.511248D-02 0.868116D-01 14 0.722159D-02 -0.126979D-01 0.538479D-01 0.929839D-01 15 0.108175D-01 -0.155155D-01 -0.101728D+00 -0.981391D-01 0.258941D+00 16 0.123643D-02 -0.253628D-03 0.170165D-02 -0.117844D-02 -0.236484D-03 17 0.598236D-04 -0.445572D-03 0.273904D-02 0.604866D-03 0.777218D-03 18 0.324855D-03 0.662932D-03 -0.212690D-03 0.397092D-03 0.112033D-02 19 -0.983586D-03 0.498929D-03 -0.234819D-02 0.122796D-02 -0.781459D-03 20 0.483869D-03 0.108208D-03 -0.508231D-02 0.122320D-04 -0.896473D-03 21 -0.597568D-03 0.136758D-02 -0.390557D-03 0.105662D-03 0.542209D-03 22 0.198922D-02 -0.770843D-03 0.108903D-02 -0.325916D-02 0.221049D-03 23 0.210906D-02 -0.145894D-03 0.307160D-02 -0.354629D-02 0.381020D-03 24 0.540415D-04 0.110241D-02 -0.101361D-03 -0.509881D-03 0.663529D-03 25 -0.334481D-02 0.382864D-03 -0.516253D-04 0.201211D-02 0.153279D-03 26 -0.344754D-02 0.105920D-02 -0.181195D-02 0.210586D-02 -0.501361D-03 27 0.177548D-03 0.571185D-03 0.440793D-03 0.384581D-03 0.137250D-02 16 17 18 19 20 16 0.101133D+00 17 0.554751D-02 0.358570D-01 18 0.113569D+00 0.144260D-01 0.302092D+00 19 0.985991D-02 -0.103709D-02 -0.103126D-01 0.176274D+00 20 0.844369D-03 -0.947890D-03 -0.649149D-03 -0.145683D-01 0.367102D-01 21 0.175490D-01 -0.152970D-02 -0.153139D-01 -0.149099D+00 0.176201D-01 22 -0.226200D-02 0.523852D-02 -0.450946D-03 0.149796D-02 -0.290568D-02 23 -0.110917D-02 -0.166553D-03 -0.224120D-03 0.958314D-03 0.679620D-03 24 -0.635811D-04 0.552515D-03 0.633160D-03 0.370812D-03 -0.367347D-04 25 0.163891D-02 -0.283098D-02 0.148072D-03 -0.209991D-02 0.512668D-02 26 0.104125D-02 0.561571D-03 -0.315526D-03 -0.118028D-02 -0.115350D-03 27 -0.426314D-03 -0.676451D-03 0.126353D-02 -0.558802D-03 0.101103D-02 21 22 23 24 25 21 0.226098D+00 22 0.353119D-03 0.439018D-01 23 0.686892D-03 -0.225202D-01 0.966351D-01 24 0.128643D-02 0.350495D-01 -0.112206D+00 0.298545D+00 25 -0.108206D-02 0.129051D-02 -0.322216D-02 -0.396353D-02 0.793637D-01 26 0.135941D-04 -0.567936D-02 0.765760D-02 0.988046D-02 -0.648246D-01 27 0.419864D-03 0.942389D-02 -0.145187D-01 -0.153500D-01 -0.865526D-01 26 27 26 0.130721D+00 27 0.122133D+00 0.228997D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.349546D+00 2 0.614321D-01 0.349545D+00 3 0.168407D-02 0.168387D-02 0.353897D+00 4 0.168404D-02 0.168390D-02 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-0.697080D-03 19 -0.110803D-02 0.132522D-01 0.199032D-02 -0.194946D-02 0.589878D-04 20 0.166876D-02 -0.241459D-01 0.137318D-03 0.137319D-03 0.416289D-03 21 0.230637D-02 0.157198D-03 -0.174443D-02 0.140258D-02 0.141061D-02 22 -0.230622D-02 -0.157026D-03 -0.140258D-02 0.174443D-02 0.305332D-02 23 0.435186D-01 0.517892D-01 -0.250599D-02 -0.304543D-02 0.235050D-03 24 0.389060D-01 0.514750D-01 -0.216414D-02 -0.270358D-02 0.187775D-02 25 -0.389061D-01 -0.514751D-01 0.270358D-02 0.216414D-02 -0.177957D-02 26 -0.435187D-01 -0.517893D-01 0.304542D-02 0.250599D-02 -0.136862D-03 27 0.157334D-03 0.230632D-02 0.140246D-02 -0.174442D-02 0.259404D-02 28 -0.157160D-03 -0.230617D-02 0.174442D-02 -0.140246D-02 0.237506D-02 29 -0.514759D-01 -0.389053D-01 0.216418D-02 0.270349D-02 -0.136848D-02 30 -0.517904D-01 -0.435178D-01 0.250614D-02 0.304545D-02 -0.158746D-02 31 0.517903D-01 0.435178D-01 -0.304545D-02 -0.250614D-02 0.110645D-02 32 0.514758D-01 0.389053D-01 -0.270349D-02 -0.216418D-02 0.887469D-03 6 7 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02,-0.00000004,-0.00000004,0.00000003\\\@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Leave Link 9999 at Tue Mar 17 17:14:34 2009, MaxMem= 157286400 cpu: 0.0 Job cpu time: 0 days 0 hours 42 minutes 49.1 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 17 17:14:34 2009. (Enter /apps/gaussian/g03_e01/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/CC-pVDZ Freq ----------------------------------------------------------------- 1/8=5,10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=16,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/8=5,10=4,30=1,46=1/3; 99//99; Leave Link 1 at Tue Mar 17 17:14:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) --------------------------------------- stabilite de la fonction donde et reopt --------------------------------------- Redundant internal coordinates taken from checkpoint file: /work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk7.chk Charge = 0 Multiplicity = 1 C,0,-0.2055558795,-0.3296263885,-0.0021551559 C,0,1.113642313,0.3948315016,0.1306531826 C,0,-0.1573829948,1.1770603811,-0.1038215713 H,0,-0.3884673051,-0.9006998001,-0.9157902319 H,0,-0.6426572331,-0.7702255295,0.8973587651 H,0,1.5739869222,0.4469375866,1.1204690211 H,0,1.8281583363,0.31647234,-0.6925687306 H,0,-0.3076457259,1.6309153089,-1.0865750333 H,0,-0.561817753,1.7613794397,0.726462323 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 Tue Mar 17 17:14:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5109 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0928 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0928 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0929 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0929 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 59.9943 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.0464 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 118.0465 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.0465 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 118.0464 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 114.2361 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 118.0511 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 118.0511 calculate D2E/DX2 analytically ! ! A9 A(6,2,7) 114.221 calculate D2E/DX2 analytically ! ! A10 A(1,3,8) 118.0511 calculate D2E/DX2 analytically ! ! A11 A(1,3,9) 118.0511 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 114.2209 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) 107.919 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -107.9191 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,6) -144.1695 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,7) -0.0075 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) 0.0077 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,7) 144.1696 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,8) 107.919 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,9) -107.919 calculate D2E/DX2 analytically ! ! D9 D(4,1,3,8) 0.0075 calculate D2E/DX2 analytically ! ! D10 D(4,1,3,9) 144.1695 calculate D2E/DX2 analytically ! ! D11 D(5,1,3,8) -144.1694 calculate D2E/DX2 analytically ! ! D12 D(5,1,3,9) -0.0074 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 17:14:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205556 -0.329626 -0.002155 2 6 0 1.113642 0.394832 0.130653 3 6 0 -0.157383 1.177060 -0.103822 4 1 0 -0.388467 -0.900700 -0.915790 5 1 0 -0.642657 -0.770226 0.897359 6 1 0 1.573987 0.446938 1.120469 7 1 0 1.828158 0.316472 -0.692569 8 1 0 -0.307646 1.630915 -1.086575 9 1 0 -0.561818 1.761379 0.726462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510881 0.000000 3 C 1.510881 1.510750 0.000000 4 H 1.092845 2.242717 2.242717 0.000000 5 H 1.092845 2.242718 2.242716 1.835523 0.000000 6 H 2.242791 1.092871 2.242679 3.132683 2.538656 7 H 2.242790 1.092871 2.242679 2.538654 3.132684 8 H 2.242791 2.242679 1.092871 2.538656 3.132683 9 H 2.242791 2.242679 1.092871 3.132684 2.538654 6 7 8 9 6 H 0.000000 7 H 1.835410 0.000000 8 H 3.132633 2.538634 0.000000 9 H 2.538634 3.132633 1.835410 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872345 -0.000236 0.000000 2 6 0 0.435950 0.755493 0.000000 3 6 0 0.436359 -0.755257 0.000000 4 1 0 -1.465661 -0.000395 0.917762 5 1 0 -1.465661 -0.000400 -0.917762 6 1 0 0.732541 1.269515 -0.917706 7 1 0 0.732541 1.269516 0.917705 8 1 0 0.733229 -1.269118 0.917705 9 1 0 0.733229 -1.269119 -0.917704 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9895747 19.9869558 12.5149939 Leave Link 202 at Tue Mar 17 17:14:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.3768170958 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 Tue Mar 17 17:14:42 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= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 17:14:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 17:14:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk7.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Leave Link 401 at Tue Mar 17 17:14:47 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. Integral symmetry usage will be decided dynamically. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950264. IEnd= 111710 IEndB= 111710 NGot= 157286400 MDV= 149071667 LenX= 149071667 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= -117.897879277347 DIIS: error= 2.39D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897879277347 IErMin= 1 ErrMin= 2.39D-09 ErrMax= 2.39D-09 EMaxC= 1.00D-01 BMatC= 6.80D-16 BMatP= 6.80D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=3.72D-10 MaxDP=3.75D-09 OVMax= 5.85D-09 SCF Done: E(UB+HF-LYP) = -117.897879277 A.U. after 1 cycles Convg = 0.3716D-09 -V/T = 2.0090 S**2 = 0.0000 KE= 1.168438183279D+02 PE=-4.229188886928D+02 EE= 1.128003739918D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 17:14:50 2009, MaxMem= 157286400 cpu: 2.4 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Tue Mar 17 17:14:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 17:14:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 17:14:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 17:15:56 2009, MaxMem= 157286400 cpu: 57.6 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. 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. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.36D-15 Conv= 1.00D-12. Inverted reduced A of dimension 150 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 31.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 17:16:51 2009, MaxMem= 157286400 cpu: 53.1 (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. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18756 -10.18726 -10.18726 -0.84673 -0.59338 Alpha occ. eigenvalues -- -0.59336 -0.48870 -0.46200 -0.36003 -0.36000 Alpha occ. eigenvalues -- -0.29345 -0.29341 Alpha virt. eigenvalues -- 0.06747 0.07764 0.11086 0.11086 0.14326 Alpha virt. eigenvalues -- 0.18067 0.18068 0.24431 0.24435 0.38085 Alpha virt. eigenvalues -- 0.39253 0.47879 0.47884 0.52873 0.55896 Alpha virt. eigenvalues -- 0.55900 0.61674 0.63623 0.63624 0.65879 Alpha virt. eigenvalues -- 0.66292 0.66292 0.68113 0.68114 0.79753 Alpha virt. eigenvalues -- 1.13293 1.17184 1.17186 1.19029 1.19029 Alpha virt. eigenvalues -- 1.19200 1.43570 1.45872 1.45876 1.55627 Alpha virt. eigenvalues -- 1.55630 1.57991 1.57998 1.60513 1.71613 Alpha virt. eigenvalues -- 1.72012 1.72556 1.72560 1.78186 1.78190 Alpha virt. eigenvalues -- 1.92347 1.92349 2.07601 2.08875 2.08944 Alpha virt. eigenvalues -- 2.08947 2.28878 2.28889 2.31049 2.35800 Alpha virt. eigenvalues -- 2.42025 2.57000 2.57010 2.75908 2.75918 Beta occ. eigenvalues -- -10.18756 -10.18726 -10.18726 -0.84673 -0.59338 Beta occ. eigenvalues -- -0.59336 -0.48870 -0.46200 -0.36003 -0.36000 Beta occ. eigenvalues -- -0.29345 -0.29341 Beta virt. eigenvalues -- 0.06747 0.07764 0.11086 0.11086 0.14326 Beta virt. eigenvalues -- 0.18067 0.18068 0.24431 0.24435 0.38085 Beta virt. eigenvalues -- 0.39253 0.47879 0.47884 0.52873 0.55896 Beta virt. eigenvalues -- 0.55900 0.61674 0.63623 0.63624 0.65879 Beta virt. eigenvalues -- 0.66292 0.66292 0.68113 0.68114 0.79753 Beta virt. eigenvalues -- 1.13293 1.17184 1.17186 1.19029 1.19029 Beta virt. eigenvalues -- 1.19200 1.43570 1.45872 1.45876 1.55627 Beta virt. eigenvalues -- 1.55630 1.57991 1.57998 1.60513 1.71613 Beta virt. eigenvalues -- 1.72012 1.72556 1.72560 1.78186 1.78190 Beta virt. eigenvalues -- 1.92347 1.92349 2.07601 2.08875 2.08944 Beta virt. eigenvalues -- 2.08947 2.28878 2.28889 2.31049 2.35800 Beta virt. eigenvalues -- 2.42025 2.57000 2.57010 2.75908 2.75918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.630628 0.346682 0.346682 0.388597 0.388597 -0.014331 2 C 0.346682 4.630659 0.346763 -0.014330 -0.014330 0.388597 3 C 0.346682 0.346763 4.630660 -0.014330 -0.014330 -0.014335 4 H 0.388597 -0.014330 -0.014330 0.675643 -0.045609 0.004483 5 H 0.388597 -0.014330 -0.014330 -0.045609 0.675643 -0.010449 6 H -0.014331 0.388597 -0.014335 0.004483 -0.010449 0.675647 7 H -0.014331 0.388597 -0.014335 -0.010449 0.004483 -0.045611 8 H -0.014331 -0.014335 0.388597 -0.010449 0.004483 0.004485 9 H -0.014331 -0.014335 0.388597 0.004483 -0.010449 -0.010454 7 8 9 1 C -0.014331 -0.014331 -0.014331 2 C 0.388597 -0.014335 -0.014335 3 C -0.014335 0.388597 0.388597 4 H -0.010449 -0.010449 0.004483 5 H 0.004483 0.004483 -0.010449 6 H -0.045611 0.004485 -0.010454 7 H 0.675647 -0.010454 0.004485 8 H -0.010454 0.675647 -0.045611 9 H 0.004485 -0.045611 0.675647 Mulliken atomic charges: 1 1 C -0.043861 2 C -0.043969 3 C -0.043969 4 H 0.021961 5 H 0.021961 6 H 0.021969 7 H 0.021969 8 H 0.021969 9 H 0.021969 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000061 2 C -0.000031 3 C -0.000031 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 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 spin densities= 0.00000 APT atomic charges: 1 1 C 0.021543 2 C 0.021755 3 C 0.021754 4 H -0.010805 5 H -0.010805 6 H -0.010861 7 H -0.010861 8 H -0.010861 9 H -0.010861 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000066 2 C 0.000033 3 C 0.000033 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 APT charges= 0.00000 Electronic spatial extent (au): = 157.4239 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6518 YY= -20.6522 ZZ= -18.4702 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7271 YY= -0.7274 ZZ= 1.4545 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8920 YYY= 0.0015 ZZZ= 0.0000 XYY= 1.8934 XXY= -0.0015 XXZ= 0.0000 XZZ= -0.0003 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.2000 YYYY= -88.1916 ZZZZ= -40.4934 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.3984 XXZZ= -19.6563 YYZZ= -19.6557 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.537681709579D+01 E-N=-4.229188887387D+02 KE= 1.168438183279D+02 Exact polarizability: 32.067 0.000 32.065 0.000 0.000 30.681 Approx polarizability: 42.691 0.000 42.688 0.000 0.000 41.276 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 C(13) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 17 17:16:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 17:16:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 17:16:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second 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 Tue Mar 17 17:17:52 2009, MaxMem= 157286400 cpu: 53.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.17224733D-05-5.95387786D-08-4.62433157D-08 Polarizability= 3.20673554D+01-1.38851899D-06 3.20650215D+01 1.41212697D-08 8.52844451D-06 3.06810959D+01 Full mass-weighted force constant matrix: Low frequencies --- -12.4600 -6.6904 -0.0009 -0.0006 -0.0006 10.2488 Low frequencies --- 728.3068 728.4515 852.9777 Diagonal vibrational polarizability: 0.8122167 0.8123460 0.1086127 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 728.3068 728.4500 852.9776 Red. masses -- 1.0230 1.0226 1.0444 Frc consts -- 0.3197 0.3197 0.4477 IR Inten -- 0.0000 0.0000 0.7062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 2 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.03 3 6 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.03 4 1 0.33 0.02 0.18 -0.01 0.44 -0.01 -0.35 0.00 -0.20 5 1 -0.33 -0.02 0.18 0.01 -0.44 -0.01 0.35 0.00 -0.20 6 1 0.26 -0.32 -0.08 0.32 0.14 0.16 -0.18 -0.31 -0.20 7 1 -0.26 0.32 -0.08 -0.32 -0.14 0.16 0.18 0.31 -0.20 8 1 -0.24 -0.33 -0.09 0.34 -0.12 -0.15 0.18 -0.31 -0.20 9 1 0.24 0.33 -0.09 -0.34 0.12 -0.15 -0.18 0.31 -0.20 4 5 6 A A A Frequencies -- 887.8346 888.0370 1042.4746 Red. masses -- 3.3425 3.3260 1.3170 Frc consts -- 1.5523 1.5454 0.8433 IR Inten -- 17.1997 17.2545 6.0421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 0.00 0.28 0.00 0.00 0.00 0.14 0.00 2 6 -0.23 -0.15 0.00 -0.11 0.23 0.00 -0.07 0.00 0.00 3 6 0.23 -0.15 0.00 -0.12 -0.23 0.00 0.07 0.00 0.00 4 1 0.00 0.45 0.00 0.24 -0.01 -0.03 0.00 -0.59 0.00 5 1 0.00 0.45 0.00 0.24 -0.01 0.03 0.00 -0.59 0.00 6 1 -0.30 -0.06 0.03 -0.28 0.30 -0.02 0.23 -0.14 0.01 7 1 -0.30 -0.06 -0.03 -0.28 0.30 0.02 0.23 -0.14 -0.01 8 1 0.30 -0.07 0.03 -0.28 -0.30 0.01 -0.23 -0.14 0.01 9 1 0.30 -0.07 -0.03 -0.28 -0.30 -0.01 -0.23 -0.14 -0.01 7 8 9 A A A Frequencies -- 1044.0982 1069.6073 1135.9518 Red. masses -- 1.3192 1.4287 1.0079 Frc consts -- 0.8473 0.9630 0.7663 IR Inten -- 6.0043 0.0117 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 2 6 0.09 -0.07 0.00 0.10 -0.06 0.00 0.00 0.00 0.00 3 6 0.09 0.07 0.00 -0.10 -0.06 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.02 0.00 -0.37 0.00 0.00 -0.41 0.00 5 1 -0.01 0.00 -0.02 0.00 -0.37 0.00 0.00 0.41 0.00 6 1 -0.43 0.24 0.01 -0.36 0.21 0.00 0.35 -0.20 0.00 7 1 -0.43 0.24 -0.01 -0.36 0.21 0.00 -0.35 0.20 0.00 8 1 -0.43 -0.24 -0.01 0.36 0.21 0.00 0.35 0.20 0.00 9 1 -0.43 -0.24 0.01 0.36 0.21 0.00 -0.35 -0.20 0.00 10 11 12 A A A Frequencies -- 1195.1545 1195.5910 1218.1135 Red. masses -- 1.4503 1.4512 2.4074 Frc consts -- 1.2206 1.2222 2.1046 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 0.00 0.21 0.00 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.14 -0.10 -0.18 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.14 -0.10 0.18 0.00 4 1 -0.40 0.00 -0.08 0.00 0.39 0.00 0.37 0.00 0.08 5 1 0.40 0.00 -0.08 0.00 -0.39 0.00 0.37 0.00 -0.08 6 1 0.39 0.00 0.04 0.00 -0.40 -0.07 -0.19 -0.32 -0.08 7 1 -0.39 0.00 0.04 0.00 0.40 -0.07 -0.19 -0.32 0.08 8 1 -0.39 0.00 0.04 0.00 0.40 0.07 -0.19 0.32 0.08 9 1 0.39 0.00 0.04 0.00 -0.40 0.07 -0.19 0.32 -0.08 13 14 15 A A A Frequencies -- 1439.4774 1440.9249 1498.2862 Red. masses -- 1.0886 1.0884 1.4029 Frc consts -- 1.3290 1.3314 1.8555 IR Inten -- 0.6393 0.6358 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 0.01 0.00 0.11 0.00 0.00 2 6 0.03 0.02 0.00 0.02 0.05 0.00 -0.05 -0.10 0.00 3 6 0.03 -0.02 0.00 -0.02 0.05 0.00 -0.06 0.10 0.00 4 1 -0.47 0.00 -0.33 0.00 -0.01 0.00 -0.30 0.00 -0.26 5 1 -0.47 0.00 0.33 0.00 -0.01 0.00 -0.30 0.00 0.26 6 1 -0.13 -0.20 -0.16 -0.20 -0.36 -0.29 0.15 0.27 0.26 7 1 -0.13 -0.20 0.16 -0.20 -0.36 0.29 0.15 0.27 -0.26 8 1 -0.13 0.20 0.16 0.20 -0.36 -0.29 0.15 -0.27 -0.26 9 1 -0.13 0.20 -0.16 0.20 -0.36 0.29 0.15 -0.27 0.26 16 17 18 A A A Frequencies -- 3120.7971 3121.1122 3130.0260 Red. masses -- 1.0504 1.0505 1.0643 Frc consts -- 6.0277 6.0292 6.1432 IR Inten -- 24.1987 24.2553 0.0060 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 2 6 0.01 0.02 0.00 0.02 0.04 0.00 -0.02 -0.04 0.00 3 6 0.01 -0.02 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 4 1 -0.30 0.00 0.50 0.00 0.00 0.00 -0.20 0.00 0.34 5 1 -0.30 0.00 -0.50 0.00 0.00 0.00 -0.20 0.00 -0.34 6 1 -0.07 -0.13 0.24 -0.13 -0.22 0.43 0.11 0.18 -0.35 7 1 -0.07 -0.13 -0.24 -0.13 -0.22 -0.43 0.11 0.18 0.35 8 1 -0.07 0.13 -0.24 0.13 -0.22 0.43 0.11 -0.18 0.35 9 1 -0.07 0.13 0.24 0.13 -0.22 -0.43 0.11 -0.18 -0.35 19 20 21 A A A Frequencies -- 3203.9152 3204.0006 3224.6345 Red. masses -- 1.1197 1.1196 1.1157 Frc consts -- 6.7718 6.7717 6.8356 IR Inten -- 0.0002 0.0000 31.8737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.06 3 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.06 4 1 -0.31 0.00 0.48 0.00 0.00 0.00 0.22 0.00 -0.34 5 1 0.31 0.00 0.48 0.00 0.00 0.00 -0.22 0.00 -0.34 6 1 0.07 0.14 -0.24 -0.14 -0.23 0.42 0.11 0.19 -0.34 7 1 -0.07 -0.14 -0.24 0.14 0.23 0.42 -0.11 -0.19 -0.34 8 1 -0.08 0.14 -0.24 -0.14 0.23 -0.42 -0.11 0.19 -0.34 9 1 0.08 -0.14 -0.24 0.14 -0.23 -0.42 0.11 -0.19 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 90.28412 90.29595 144.20632 X 1.00000 0.00016 0.00000 Y -0.00016 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.95935 0.95922 0.60062 Rotational constants (GHZ): 19.98957 19.98696 12.51499 Zero-point vibrational energy 211558.2 (Joules/Mol) 50.56363 (Kcal/Mol) Vibrational temperatures: 1047.87 1048.08 1227.24 1277.39 1277.69 (Kelvin) 1499.89 1502.22 1538.92 1634.38 1719.56 1720.19 1752.59 2071.08 2073.17 2155.70 4490.13 4490.58 4503.40 4609.71 4609.84 4639.52 Zero-point correction= 0.080578 (Hartree/Particle) Thermal correction to Energy= 0.083971 Thermal correction to Enthalpy= 0.084915 Thermal correction to Gibbs Free Energy= 0.056273 Sum of electronic and zero-point Energies= -117.817301 Sum of electronic and thermal Energies= -117.813908 Sum of electronic and thermal Enthalpies= -117.812964 Sum of electronic and thermal Free Energies= -117.841606 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.693 11.206 60.282 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 21.691 Vibrational 50.915 5.244 1.456 Q Log10(Q) Ln(Q) Total Bot 0.130668D-25 -25.883832 -59.599725 Total V=0 0.151189D+12 11.179521 25.741799 Vib (Bot) 0.993420D-37 -37.002867 -85.202250 Vib (V=0) 0.114944D+01 0.060486 0.139274 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.122738D+05 4.088978 9.415221 stabilite de la fonction donde et reopt IR Spectrum 33 333 1 11 11 1111 22 111 4 44 21 1000 888 7 20 322 9 43 19 3744 885 2 54 011 8 19 85 6042 883 8 X XX XX XX XXX X XX XX XX X XX XX XX X XX XX XX X XX XX X XX XX X XX XX X XX XX X XX XX X XX XX X XX XX X XX X XX X XX X XX X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000237 0.000000455 0.000000005 2 6 0.000000430 -0.000000588 0.000000266 3 6 -0.000000687 0.000000139 -0.000000263 4 1 -0.000000150 -0.000000047 0.000000051 5 1 0.000000040 -0.000000158 -0.000000056 6 1 0.000000067 0.000000034 -0.000000028 7 1 0.000000026 0.000000053 0.000000036 8 1 0.000000000 0.000000070 0.000000020 9 1 0.000000037 0.000000041 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000687 RMS 0.000000236 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.334067D+00 2 0.176690D+00 0.512279D+00 3 -0.578886D-01 0.351341D-01 0.645652D+00 4 -0.175756D+00 -0.114366D+00 -0.625215D-02 0.621993D+00 5 -0.622300D-01 -0.620009D-01 -0.947646D-02 -0.133724D-01 0.217782D+00 6 -0.100037D-01 -0.167854D-01 -0.726504D-01 -0.381577D-02 0.296647D-01 7 -0.142218D-01 0.198501D-01 0.673553D-02 -0.164491D+00 0.671109D-01 8 -0.322845D-01 -0.224219D+00 0.639475D-02 0.119244D+00 -0.701815D-01 9 0.104871D-01 0.137035D-01 -0.719719D-01 -0.214873D-01 0.924675D-02 10 -0.438152D-01 -0.278999D-01 -0.341818D-01 -0.379886D-02 -0.141526D-01 11 -0.285524D-01 -0.116167D+00 -0.122840D+00 -0.862671D-04 -0.366668D-02 12 -0.363581D-01 -0.126375D+00 -0.257463D+00 0.120715D-02 0.965553D-03 13 -0.808052D-01 -0.492371D-01 0.951464D-01 -0.105494D-01 -0.970927D-02 14 -0.485850D-01 -0.851861D-01 0.891039D-01 0.513760D-04 -0.423944D-02 15 0.973227D-01 0.926394D-01 -0.251453D+00 -0.381419D-02 -0.343492D-02 16 -0.880516D-02 0.991452D-03 -0.149438D-01 -0.922634D-01 -0.498284D-02 17 -0.645745D-02 -0.246004D-02 -0.240997D-01 -0.529365D-02 -0.339625D-01 18 0.214449D-02 0.791174D-03 0.219287D-02 -0.106325D+00 -0.140587D-01 19 -0.115759D-01 0.295291D-02 0.112064D-01 -0.162339D+00 0.134942D-01 20 -0.133446D-01 0.798294D-03 0.217492D-01 0.137558D-01 -0.347617D-01 21 -0.417303D-02 0.187401D-03 0.170530D-02 0.142885D+00 -0.172027D-01 22 -0.174228D-02 -0.303186D-02 0.145801D-01 -0.299207D-02 0.104016D-01 23 0.437758D-02 -0.101499D-01 0.240587D-01 0.210495D-03 -0.469288D-02 24 0.308762D-03 -0.255830D-02 0.281984D-02 0.112964D-02 -0.677713D-03 25 0.265443D-02 -0.595023D-02 -0.144022D-01 -0.980288D-02 0.134404D-01 26 0.103864D-01 -0.128947D-01 -0.200246D-01 -0.143902D-03 -0.427634D-02 27 -0.183952D-02 0.326341D-02 0.116784D-02 -0.352782D-02 0.497336D-02 6 7 8 9 10 6 0.653406D+00 7 -0.177358D-01 0.312683D+00 8 0.165553D-01 -0.170543D+00 0.528394D+00 9 -0.761053D-01 -0.358686D-01 -0.147209D-01 0.652106D+00 10 -0.265199D-01 -0.180524D-02 0.427833D-02 0.125945D-01 0.471513D-01 11 0.195147D-02 -0.491121D-02 -0.127944D-01 -0.227840D-01 0.316698D-01 12 -0.162264D-02 0.113597D-02 0.463577D-02 0.551209D-02 0.392702D-01 13 0.256274D-01 0.224093D-02 0.319922D-02 -0.136695D-01 0.191120D-02 14 -0.108050D-02 -0.114376D-01 -0.995669D-02 0.224362D-01 0.732094D-02 15 0.570077D-02 -0.496449D-03 -0.164334D-02 -0.137192D-02 0.935962D-02 16 -0.102076D+00 -0.848647D-02 -0.239056D-02 -0.131177D-01 -0.251651D-02 17 -0.142024D-01 0.719120D-02 0.453712D-03 0.251981D-01 -0.509710D-02 18 -0.291618D+00 0.117458D-02 -0.691672D-03 -0.103306D-02 0.265316D-03 19 0.138633D+00 -0.108444D-01 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0.610078D-03 29 0.311019D-02 0.300679D-02 -0.619353D-02 0.112305D-02 0.136078D-02 30 0.379937D-02 0.277605D-02 0.125606D-02 0.857265D-02 0.258094D-02 31 0.256606D-02 -0.277605D-02 -0.857264D-02 -0.125606D-02 -0.258095D-02 32 0.325523D-02 -0.300679D-02 -0.112305D-02 0.619354D-02 -0.136078D-02 21 22 23 24 25 21 0.424189D-01 22 0.289227D-01 0.424189D-01 23 0.108474D-01 -0.105110D-01 0.552055D-01 24 -0.264881D-02 0.298524D-02 0.338471D-01 0.394812D-01 25 0.298513D-02 -0.264891D-02 -0.249999D-01 -0.306339D-01 0.394812D-01 26 -0.105111D-01 0.108473D-01 -0.463582D-01 -0.249999D-01 0.338472D-01 27 0.161752D-01 0.152703D-01 0.170917D-02 0.804208D-03 -0.496975D-02 28 0.152703D-01 0.161752D-01 -0.587460D-02 -0.496966D-02 0.804133D-03 29 -0.496984D-02 0.804301D-03 -0.267312D-01 -0.209571D-01 0.240672D-01 30 -0.587480D-02 0.170924D-02 -0.343150D-01 -0.267309D-01 0.298411D-01 31 0.170934D-02 -0.587470D-02 0.374251D-01 0.298411D-01 -0.267309D-01 32 0.804378D-03 -0.496975D-02 0.298413D-01 0.240672D-01 -0.209571D-01 26 27 28 29 30 26 0.552056D-01 27 -0.587471D-02 0.424189D-01 28 0.170908D-02 0.289227D-01 0.424188D-01 29 0.298414D-01 0.298520D-02 -0.264898D-02 0.394816D-01 30 0.374252D-01 -0.105109D-01 0.108471D-01 0.338474D-01 0.552055D-01 31 -0.343150D-01 0.108473D-01 -0.105108D-01 -0.250001D-01 -0.463582D-01 32 -0.267312D-01 -0.264888D-02 0.298531D-02 -0.306343D-01 -0.250001D-01 31 32 31 0.552054D-01 32 0.338473D-01 0.394815D-01 Leave Link 716 at Tue Mar 17 17:17:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001206 RMS 0.000000280 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.01495 0.02149 0.03150 0.03760 0.04116 Eigenvalues --- 0.05957 0.09138 0.10444 0.10917 0.11540 Eigenvalues --- 0.13651 0.14723 0.26695 0.29504 0.35182 Eigenvalues --- 0.35206 0.35493 0.35599 0.35622 0.35739 Eigenvalues --- 1.365471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 67.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85515 0.00000 0.00000 0.00000 0.00000 2.85515 R2 2.85515 0.00000 0.00000 0.00000 0.00000 2.85515 R3 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R4 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R5 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R6 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R7 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R8 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 A1 1.04710 0.00000 0.00000 0.00000 0.00000 1.04710 A2 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A3 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A4 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A5 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A6 1.99380 0.00000 0.00000 0.00000 0.00000 1.99379 A7 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 A8 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 A9 1.99353 0.00000 0.00000 0.00000 0.00000 1.99353 A10 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 A11 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 A12 1.99353 0.00000 0.00000 0.00000 0.00000 1.99353 D1 1.88354 0.00000 0.00000 0.00000 0.00000 1.88354 D2 -1.88354 0.00000 0.00000 0.00000 0.00000 -1.88354 D3 -2.51623 0.00000 0.00000 0.00000 0.00000 -2.51623 D4 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D5 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D6 2.51623 0.00000 0.00000 0.00000 0.00000 2.51623 D7 1.88354 0.00000 0.00000 0.00000 0.00000 1.88354 D8 -1.88354 0.00000 0.00000 0.00000 0.00000 -1.88354 D9 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D10 2.51623 0.00000 0.00000 0.00000 0.00000 2.51623 D11 -2.51623 0.00000 0.00000 0.00000 0.00000 -2.51623 D12 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.284247D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5109 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 59.9943 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.0464 -DE/DX = 0.0 ! ! A3 A(2,1,5) 118.0465 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.0465 -DE/DX = 0.0 ! ! A5 A(3,1,5) 118.0464 -DE/DX = 0.0 ! ! A6 A(4,1,5) 114.2361 -DE/DX = 0.0 ! ! A7 A(1,2,6) 118.0511 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.0511 -DE/DX = 0.0 ! ! A9 A(6,2,7) 114.221 -DE/DX = 0.0 ! ! A10 A(1,3,8) 118.0511 -DE/DX = 0.0 ! ! A11 A(1,3,9) 118.0511 -DE/DX = 0.0 ! ! A12 A(8,3,9) 114.2209 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 107.919 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -107.9191 -DE/DX = 0.0 ! ! D3 D(4,1,2,6) -144.1695 -DE/DX = 0.0 ! ! D4 D(4,1,2,7) -0.0075 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 0.0077 -DE/DX = 0.0 ! ! D6 D(5,1,2,7) 144.1696 -DE/DX = 0.0 ! ! D7 D(2,1,3,8) 107.919 -DE/DX = 0.0 ! ! D8 D(2,1,3,9) -107.919 -DE/DX = 0.0 ! ! D9 D(4,1,3,8) 0.0075 -DE/DX = 0.0 ! ! D10 D(4,1,3,9) 144.1695 -DE/DX = 0.0 ! ! D11 D(5,1,3,8) -144.1694 -DE/DX = 0.0 ! ! D12 D(5,1,3,9) -0.0074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 17:17:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-50-4-1\Freq\UB3LYP\CC-pVDZ\C3H6\ALASORO\17-Mar-2009\0\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/CC-pVDZ Freq\\stabi lite de la fonction donde et reopt\\0,1\C,-0.2055558795,-0.3296263885, -0.0021551563\C,1.113642313,0.3948315016,0.1306531826\C,-0.1573829948, 1.1770603811,-0.1038215713\H,-0.3884673051,-0.9006998001,-0.9157902319 \H,-0.6426572331,-0.7702255295,0.8973587651\H,1.5739869222,0.446937586 6,1.1204690211\H,1.8281583363,0.31647234,-0.6925687306\H,-0.3076457259 ,1.6309153089,-1.0865750333\H,-0.561817753,1.7613794397,0.726462323\\V ersion=EM64L-G03RevE.01\State=1-A\HF=-117.8978793\S2=0.\S2-1=0.\S2A=0. 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File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 17 17:17:58 2009.