Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-21746.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21747. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.02, 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, 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: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------- Methanol_3432 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.0849 -0.1713 0. C -0.3366 -0.1504 0. H 1.3606 0.7699 0. H -0.7076 -1.1754 0. H -0.7006 0.3636 0.89 H -0.7006 0.3636 -0.89 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4217 estimate D2E/DX2 ! ! R2 R(1,3) 0.9807 estimate D2E/DX2 ! ! R3 R(2,4) 1.0901 estimate D2E/DX2 ! ! R4 R(2,5) 1.0903 estimate D2E/DX2 ! ! R5 R(2,6) 1.0903 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.4842 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.0554 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.9221 estimate D2E/DX2 ! ! A4 A(1,2,6) 109.9221 estimate D2E/DX2 ! ! A5 A(4,2,5) 109.2479 estimate D2E/DX2 ! ! A6 A(4,2,6) 109.2479 estimate D2E/DX2 ! ! A7 A(5,2,6) 109.4275 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -60.2541 estimate D2E/DX2 ! ! D3 D(3,1,2,6) 60.2541 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421654 0.000000 3 H 0.980749 1.930658 0.000000 4 H 2.054574 1.090076 2.839303 0.000000 5 H 2.065485 1.090317 2.281606 1.777827 0.000000 6 H 2.065485 1.090317 2.281606 1.777827 1.780000 6 6 H 0.000000 Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.051777 -0.757332 0.000000 2 6 0 -0.051777 0.664322 0.000000 3 1 0 0.893374 -1.019165 0.000000 4 1 0 -1.082121 1.020213 0.000000 5 1 0 0.456816 1.035839 0.890000 6 1 0 0.456816 1.035839 -0.890000 --------------------------------------------------------------------- Rotational constants (GHZ): 126.0394229 24.9640115 23.9961925 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2672691149 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.58D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -115.713325466 A.U. after 11 cycles Convg = 0.9450D-08 -V/T = 2.0086 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13849 -10.22239 -1.00736 -0.67720 -0.49815 Alpha occ. eigenvalues -- -0.43807 -0.42137 -0.33057 -0.26173 Alpha virt. eigenvalues -- 0.07144 0.13385 0.17143 0.17536 0.20013 Alpha virt. eigenvalues -- 0.53406 0.57063 0.57146 0.78248 0.85734 Alpha virt. eigenvalues -- 0.86886 0.90550 0.94671 0.97295 1.02808 Alpha virt. eigenvalues -- 1.12122 1.46012 1.49462 1.58565 1.74943 Alpha virt. eigenvalues -- 2.05837 2.10132 2.17405 2.35166 2.38273 Alpha virt. eigenvalues -- 2.43118 2.79218 3.69399 4.21816 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.607882 2 C -0.205477 3 H 0.387209 4 H 0.162015 5 H 0.132068 6 H 0.132068 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.220674 2 C 0.220674 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 83.6397 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4552 Y= 0.9893 Z= -0.0000 Tot= 1.7597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.011228712 RMS 0.005873638 Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01405 0.10305 0.10408 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.34776 0.34776 0.34804 Eigenvalues --- 0.42212 0.512401000.000001000.000001000.00000 Angle between quadratic step and forces= 27.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05043180 RMS(Int)= 0.00170722 Iteration 2 RMS(Cart)= 0.00127877 RMS(Int)= 0.00102214 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00102214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68654 0.00443 0.00000 0.01050 0.01050 2.69704 R2 1.85335 -0.01123 0.00000 -0.02191 -0.02191 1.83143 R3 2.05995 0.00149 0.00000 0.00427 0.00427 2.06421 R4 2.06040 0.00672 0.00000 0.01932 0.01932 2.07972 R5 2.06040 0.00672 0.00000 0.01932 0.01932 2.07972 A1 1.84105 0.00521 0.00000 0.03257 0.03257 1.87362 A2 1.90338 -0.00786 0.00000 -0.05576 -0.05537 1.84801 A3 1.91850 0.00847 0.00000 0.05633 0.05518 1.97368 A4 1.91850 0.00847 0.00000 0.05633 0.05518 1.97368 A5 1.90674 -0.00264 0.00000 -0.02314 -0.02276 1.88397 A6 1.90674 -0.00264 0.00000 -0.02314 -0.02276 1.88397 A7 1.90987 -0.00393 0.00000 -0.01163 -0.01385 1.89602 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05163 -0.00294 0.00000 -0.02853 -0.03048 -1.08212 D3 1.05163 0.00294 0.00000 0.02853 0.03048 1.08212 Item Value Threshold Converged? Maximum Force 0.011229 0.002500 NO RMS Force 0.005874 0.001667 NO Maximum Displacement 0.094565 0.010000 NO RMS Displacement 0.050182 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.427212 0.000000 3 H 0.969152 1.949655 0.000000 4 H 2.020752 1.092334 2.822099 0.000000 5 H 2.116553 1.100540 2.369407 1.773446 0.000000 6 H 2.116553 1.100540 2.369407 1.773446 1.787844 6 6 H 0.000000 Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.045834 -0.762102 0.000000 2 6 0 -0.045834 0.665110 0.000000 3 1 0 0.879221 -1.051115 0.000000 4 1 0 -1.096465 0.964054 0.000000 5 1 0 0.429459 1.096607 0.893922 6 1 0 0.429459 1.096607 -0.893922 --------------------------------------------------------------------- Rotational constants (GHZ): 127.2703590 24.5381532 23.6765217 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.0928908783 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.58D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -115.714327389 A.U. after 11 cycles Convg = 0.1829D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005236086 RMS 0.001661196 Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.05D-01 RLast= 1.21D-01 DXMaxT set to 3.63D-01 Eigenvalues --- 0.01405 0.10488 0.10557 0.15487 0.16000 Eigenvalues --- 0.16000 0.17969 0.33759 0.34776 0.34864 Eigenvalues --- 0.44888 0.508641000.000001000.000001000.00000 Cosine: 0.537 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.85292 0.14708 Cosine: 0.537 > 0.500 Length: 1.858 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.00750817 RMS(Int)= 0.00012190 Iteration 2 RMS(Cart)= 0.00003228 RMS(Int)= 0.00011866 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011866 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69704 -0.00524 -0.00154 -0.00873 -0.01027 2.68677 R2 1.83143 -0.00011 0.00322 -0.00405 -0.00083 1.83061 R3 2.06421 0.00078 -0.00063 0.00268 0.00205 2.06626 R4 2.07972 0.00008 -0.00284 0.00361 0.00077 2.08049 R5 2.07972 0.00008 -0.00284 0.00361 0.00077 2.08049 A1 1.87362 0.00059 -0.00479 0.00887 0.00408 1.87769 A2 1.84801 0.00220 0.00814 0.00399 0.01209 1.86010 A3 1.97368 -0.00165 -0.00812 -0.00021 -0.00820 1.96548 A4 1.97368 -0.00165 -0.00812 -0.00021 -0.00820 1.96548 A5 1.88397 0.00044 0.00335 0.00029 0.00359 1.88756 A6 1.88397 0.00044 0.00335 0.00029 0.00359 1.88756 A7 1.89602 0.00044 0.00204 -0.00384 -0.00155 1.89447 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08212 0.00103 0.00448 0.00276 0.00748 -1.07464 D3 1.08212 -0.00103 -0.00448 -0.00276 -0.00748 1.07464 Item Value Threshold Converged? Maximum Force 0.005236 0.002500 NO RMS Force 0.001661 0.001667 YES Maximum Displacement 0.013352 0.010000 NO RMS Displacement 0.007519 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421775 0.000000 3 H 0.968715 1.947310 0.000000 4 H 2.025833 1.093418 2.827130 0.000000 5 H 2.106490 1.100946 2.358409 1.776961 0.000000 6 H 2.106490 1.100946 2.358409 1.776961 1.787507 6 6 H 0.000000 Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.046839 -0.758996 0.000000 2 6 0 -0.046839 0.662779 0.000000 3 1 0 0.876614 -1.051645 0.000000 4 1 0 -1.094818 0.974711 0.000000 5 1 0 0.436973 1.086114 0.893753 6 1 0 0.436973 1.086114 -0.893753 --------------------------------------------------------------------- Rotational constants (GHZ): 127.0747750 24.7011780 23.8200370 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1743524516 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.58D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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') SCF Done: E(RB+HF-LYP) = -115.714401451 A.U. after 8 cycles Convg = 0.4593D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001727095 RMS 0.000454843 Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 2.34D-02 DXMaxT set to 3.63D-01 Eigenvalues --- 0.01405 0.10509 0.10547 0.15208 0.15949 Eigenvalues --- 0.16000 0.19787 0.31783 0.34776 0.35133 Eigenvalues --- 0.36180 0.506821000.000001000.000001000.00000 DIIS coeff's: 1.27739 -0.24851 -0.02888 Cosine: 0.772 > 0.500 Length: 1.370 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00131982 RMS(Int)= 0.00002791 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00002789 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68677 -0.00173 -0.00255 -0.00306 -0.00561 2.68116 R2 1.83061 0.00002 -0.00086 0.00063 -0.00024 1.83037 R3 2.06626 -0.00007 0.00069 -0.00081 -0.00012 2.06614 R4 2.08049 0.00005 0.00077 -0.00034 0.00043 2.08092 R5 2.08049 0.00005 0.00077 -0.00034 0.00043 2.08092 A1 1.87769 -0.00003 0.00207 -0.00180 0.00027 1.87796 A2 1.86010 0.00018 0.00175 -0.00021 0.00155 1.86165 A3 1.96548 0.00009 -0.00068 0.00161 0.00090 1.96638 A4 1.96548 0.00009 -0.00068 0.00161 0.00090 1.96638 A5 1.88756 -0.00009 0.00034 -0.00104 -0.00070 1.88686 A6 1.88756 -0.00009 0.00034 -0.00104 -0.00070 1.88686 A7 1.89447 -0.00019 -0.00083 -0.00112 -0.00201 1.89246 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07464 0.00005 0.00119 -0.00050 0.00065 -1.07399 D3 1.07464 -0.00005 -0.00119 0.00050 -0.00065 1.07399 Item Value Threshold Converged? Maximum Force 0.001727 0.002500 YES RMS Force 0.000455 0.001667 YES Maximum Displacement 0.002956 0.010000 YES RMS Displacement 0.001320 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4218 -DE/DX = -0.0017 ! ! R2 R(1,3) 0.9687 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0934 -DE/DX = -0.0001 ! ! R4 R(2,5) 1.1009 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1009 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5838 -DE/DX = 0.0 ! ! A2 A(1,2,4) 106.5757 -DE/DX = 0.0002 ! ! A3 A(1,2,5) 112.6139 -DE/DX = 0.0001 ! ! A4 A(1,2,6) 112.6139 -DE/DX = 0.0001 ! ! A5 A(4,2,5) 108.1492 -DE/DX = -0.0001 ! ! A6 A(4,2,6) 108.1492 -DE/DX = -0.0001 ! ! A7 A(5,2,6) 108.5453 -DE/DX = -0.0002 ! ! D1 D(3,1,2,4) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -61.5722 -DE/DX = 0.0001 ! ! D3 D(3,1,2,6) 61.5722 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421775 0.000000 3 H 0.968715 1.947310 0.000000 4 H 2.025833 1.093418 2.827130 0.000000 5 H 2.106490 1.100946 2.358409 1.776961 0.000000 6 H 2.106490 1.100946 2.358409 1.776961 1.787507 6 6 H 0.000000 Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.046839 -0.758996 0.000000 2 6 0 -0.046839 0.662779 0.000000 3 1 0 0.876614 -1.051645 0.000000 4 1 0 -1.094818 0.974711 0.000000 5 1 0 0.436973 1.086114 0.893753 6 1 0 0.436973 1.086114 -0.893753 --------------------------------------------------------------------- Rotational constants (GHZ): 127.0747750 24.7011780 23.8200370 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13997 -10.22485 -1.00946 -0.67832 -0.50161 Alpha occ. eigenvalues -- -0.43400 -0.41872 -0.33045 -0.26453 Alpha virt. eigenvalues -- 0.07522 0.13063 0.16649 0.17505 0.20474 Alpha virt. eigenvalues -- 0.53329 0.56702 0.57734 0.78682 0.84912 Alpha virt. eigenvalues -- 0.86900 0.90119 0.95367 0.97733 1.02262 Alpha virt. eigenvalues -- 1.11427 1.46222 1.50264 1.58467 1.74456 Alpha virt. eigenvalues -- 2.03666 2.11380 2.12828 2.34653 2.40023 Alpha virt. eigenvalues -- 2.44580 2.79117 3.69601 4.21387 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.606225 2 C -0.205424 3 H 0.390252 4 H 0.161679 5 H 0.129858 6 H 0.129858 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.215972 2 C 0.215972 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 84.2090 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4379 Y= 0.9085 Z= 0.0000 Tot= 1.7009 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C1H4O1\MILO\21-Dec-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Methanol_3432\\0,1\O,0.7574917605,-0.0 668949167,0.\C,-0.6637858076,-0.0292943223,0.\H,1.0744604855,0.8484950 861,0.\H,-1.0033234626,-1.0686579144,0.\H,-1.0741781304,0.4655440478,0 .8937534655\H,-1.0741781304,0.4655440478,-0.8937534655\\Version=IA64L- G03RevC.02\State=1-A'\HF=-115.7144015\RMSD=4.593e-09\RMSF=6.431e-04\Di pole=-0.3423467,0.5749797,0.\PG=CS [SG(C1H2O1),X(H2)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 7.1 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 15:32:46 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-21746.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 22153. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.02, 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, 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: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------- Methanol_3432 ------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,0.7574917605,-0.0668949167,0. C,0,-0.6637858076,-0.0292943223,0. H,0,1.0744604855,0.8484950861,0. H,0,-1.0033234626,-1.0686579144,0. H,0,-1.0741781304,0.4655440478,0.8937534655 H,0,-1.0741781304,0.4655440478,-0.8937534655 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421775 0.000000 3 H 0.968715 1.947310 0.000000 4 H 2.025833 1.093418 2.827130 0.000000 5 H 2.106490 1.100946 2.358409 1.776961 0.000000 6 H 2.106490 1.100946 2.358409 1.776961 1.787507 6 6 H 0.000000 Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.046839 -0.758996 0.000000 2 6 0 -0.046839 0.662779 0.000000 3 1 0 0.876614 -1.051645 0.000000 4 1 0 -1.094818 0.974711 0.000000 5 1 0 0.436973 1.086114 0.893753 6 1 0 0.436973 1.086114 -0.893753 --------------------------------------------------------------------- Rotational constants (GHZ): 127.0747750 24.7011780 23.8200370 38 basis functions, 54 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1743524516 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.58D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (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") SCF Done: E(RPBE+HF-PBE) = -114.965144065 A.U. after 9 cycles Convg = 0.3669D-08 -V/T = 2.0087 S**2 = 0.0000 NROrb= 38 NOA= 9 NOB= 9 NVA= 29 NVB= 29 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = 334.4608 Anisotropy = 94.9058 XX= 392.3480 YX= -51.6858 ZX= -0.0000 XY= 2.5808 YY= 285.7522 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 325.2824 Eigenvalues: 280.3688 325.2824 397.7314 2 C Isotropic = 158.4027 Anisotropy = 62.1281 XX= 134.0340 YX= -4.1733 ZX= -0.0000 XY= -3.8499 YY= 199.5768 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 141.5973 Eigenvalues: 133.7893 141.5973 199.8214 3 H Isotropic = 33.6245 Anisotropy = 17.9534 XX= 42.5724 YX= -5.8062 ZX= 0.0000 XY= -6.1477 YY= 33.7683 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.5328 Eigenvalues: 24.5328 30.7473 45.5934 4 H Isotropic = 28.2872 Anisotropy = 8.3590 XX= 30.2838 YX= -2.5113 ZX= -0.0000 XY= -5.0066 YY= 29.9088 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 24.6691 Eigenvalues: 24.6691 26.3327 33.8599 5 H Isotropic = 28.5101 Anisotropy = 8.5779 XX= 25.5361 YX= 1.2261 ZX= 1.7377 XY= 1.8139 YY= 31.1805 ZY= 4.5598 XZ= 1.8814 YZ= 2.2956 ZZ= 28.8137 Eigenvalues: 24.7335 26.5680 34.2287 6 H Isotropic = 28.5101 Anisotropy = 8.5779 XX= 25.5361 YX= 1.2261 ZX= -1.7377 XY= 1.8139 YY= 31.1805 ZY= -4.5598 XZ= -1.8814 YZ= -2.2956 ZZ= 28.8137 Eigenvalues: 24.7335 26.5680 34.2287 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.09444 -10.21169 -1.03360 -0.69336 -0.50791 Alpha occ. eigenvalues -- -0.44373 -0.42452 -0.32012 -0.25840 Alpha virt. eigenvalues -- 0.12158 0.17399 0.19709 0.20843 0.24946 Alpha virt. eigenvalues -- 0.71706 0.72923 0.74513 0.97507 1.02288 Alpha virt. eigenvalues -- 1.04434 1.07468 1.51482 1.53308 1.59808 Alpha virt. eigenvalues -- 1.68922 1.95474 2.02002 2.04687 2.10419 Alpha virt. eigenvalues -- 2.15605 2.31399 2.34299 2.42292 2.68508 Alpha virt. eigenvalues -- 2.68677 2.81674 2.98597 3.27432 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.486864 2 C -0.152265 3 H 0.250044 4 H 0.157048 5 H 0.116018 6 H 0.116018 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.236820 2 C 0.236820 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 83.9253 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4837 Y= 0.9423 Z= 0.0000 Tot= 1.7577 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C1H4O1\MILO\21-Dec-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Methanol_3432\\0,1\O,0, 0.7574917605,-0.0668949167,0.\C,0,-0.6637858076,-0.0292943223,0.\H,0,1 .0744604855,0.8484950861,0.\H,0,-1.0033234626,-1.0686579144,0.\H,0,-1. 0741781304,0.4655440478,0.8937534655\H,0,-1.0741781304,0.4655440478,-0 .8937534655\\Version=IA64L-G03RevC.02\State=1-A'\HF=-114.9651441\RMSD= 3.669e-09\Dipole=-0.3551513,0.5933478,0.\PG=CS [SG(C1H2O1),X(H2)]\\@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 3.7 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 15:32:51 2006.