Entering Gaussian System, Link 0=/loclib/g94/exe/g94 Initial command: /loclib/g94/exe/l1.exe /tmp/jkl/g94-35988.inp -scrdir=/tmp/jkl/ Entering Link 1 = /loclib/g94/exe/l1.exe PID= 35989. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. ************************************************** Gaussian 94: CrayXMP-Unicos-G94RevC.3 26-Sep-1995 17-Jun-1997 ************************************************** %chk=ch3oh.chk --------------------- # HF/STO-3G fopt test --------------------- 1/18=20,38=1/1,3; 2/9=110,12=2,14=103,17=6,18=5/2; 3/11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1//3(1); 99//99; 2/9=110/2; 3/11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 7//1,2,3,16; 1//3(-5); 2/9=110/2; 3/11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ---------------------------------------- Methanol, Frequences from the checkpoint ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 ROC H 2 ROH 1 ACOH H 1 RH4C 2 AH4O 3 TH4H 0 H 1 RHEC 2 AHEO 3 THEH 0 H 1 RHEC 2 AHEO 3 -THEH 0 Variables: ROC 1.433 ROH 0.991 ACOH 103.8 RH4C 1.092 AH4O 107.7 RHEC 1.095 AHEO 112.4 TH4H 180. THEH 61.1 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.433 estimate D2E/DX2 ! ! R2 R(3,2) 0.991 estimate D2E/DX2 ! ! R3 R(4,1) 1.092 estimate D2E/DX2 ! ! R4 R(5,1) 1.095 estimate D2E/DX2 ! ! R5 R(6,1) 1.095 estimate D2E/DX2 ! ! A1 A(1,2,3) 103.8 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.7 estimate D2E/DX2 ! ! A3 A(2,1,5) 112.4 estimate D2E/DX2 ! ! A4 A(4,1,5) 108.0476 estimate D2E/DX2 ! ! A5 A(2,1,6) 112.4 estimate D2E/DX2 ! ! A6 A(4,1,6) 108.0476 estimate D2E/DX2 ! ! A7 A(5,1,6) 108.0761 estimate D2E/DX2 ! ! D1 D(3,2,1,4) 180. estimate D2E/DX2 ! ! D2 D(3,2,1,5) 61.1 estimate D2E/DX2 ! ! D3 D(3,2,1,6) -61.1 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.433000 3 1 0.962394 0.000000 1.669387 4 1 -1.040306 0.000000 -0.332004 5 1 0.489264 -0.886301 -0.417272 6 1 0.489264 0.886301 -0.417272 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433000 0.000000 3 H 1.926929 0.991000 0.000000 4 H 1.092000 2.048774 2.831320 0.000000 5 H 1.095000 2.109127 2.315929 1.769855 0.000000 6 H 1.095000 2.109127 2.315929 1.769855 1.772602 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.050034 0.664824 0.000000 2 8 0.050034 -0.768176 0.000000 3 1 -0.912360 -1.004562 0.000000 4 1 1.090341 0.996828 0.000000 5 1 -0.439230 1.082096 0.886301 6 1 -0.439230 1.082096 -0.886301 ---------------------------------------------------------- Rotational constants (GHZ): 125.8344227 24.5209745 23.5502658 Isotopes: C-12,O-16,H-1,H-1,H-1,H-1 Standard basis: STO-3G (5D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 3 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.554. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 14 basis functions 42 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.9728826774 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.331E-01 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 integrals in memory in canonical form, NReq= 825372. SCF Done: E(RHF) = -113.549192504 A.U. after 10 cycles Convg = 0.6789E-08 -V/T = 2.0083 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.26349 -11.08579 -1.27863 -0.87694 -0.61090 Alpha occ. eigenvalues -- -0.57127 -0.51701 -0.41883 -0.35953 Alpha virt. eigenvalues -- 0.57307 0.65044 0.69696 0.72333 0.73385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.718250 0.263462 -0.041885 0.379219 0.376203 0.376203 2 O 0.263462 7.810917 0.252497 -0.017793 -0.014518 -0.014518 3 H -0.041885 0.252497 0.618593 0.003648 -0.003476 -0.003476 4 H 0.379219 -0.017793 0.003648 0.610515 -0.022527 -0.022527 5 H 0.376203 -0.014518 -0.003476 -0.022527 0.636522 -0.026171 6 H 0.376203 -0.014518 -0.003476 -0.022527 -0.026171 0.636522 Total atomic charges: 1 1 C -0.071451 2 O -0.280047 3 H 0.174099 4 H 0.069465 5 H 0.053967 6 H 0.053967 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.105948 2 O -0.105948 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): = 82.8955 Charge= 0.0000 electrons Dipole moment (Debye): X= -1.2364 Y= 0.8668 Z= 0.0000 Tot= 1.5100 Quadrupole moment (Debye-Ang): XX= -11.0340 YY= -12.5289 ZZ= -12.3774 XY= 1.4296 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.4417 YYY= -4.6010 ZZZ= 0.0000 XYY= -1.3227 XXY= -2.1328 XXZ= 0.0000 XZZ= -0.4325 YZZ= -1.0457 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -17.2007 YYYY= -56.5718 ZZZZ= -15.4367 XXXY= -0.4381 XXXZ= 0.0000 YYYX= -0.7277 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2918 XXZZ= -5.7161 YYZZ= -11.8307 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.1444 N-N= 3.997288267738E+01 E-N=-3.476893049829E+02 KE= 1.126099023072E+02 Symmetry A' KE= 1.056340987786E+02 Symmetry A" KE= 6.975803528617E+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000615478 0.000000000 -0.000462203 2 8 -0.000064184 0.000000000 -0.000237913 3 1 0.000125127 0.000000000 0.000178990 4 1 0.000390746 0.000000000 0.000332374 5 1 0.000081895 -0.000079334 0.000094376 6 1 0.000081895 0.000079334 0.000094376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615478 RMS 0.000236623 Internal Forces: Max 0.000473301 RMS 0.000180383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40561 R2 0.00000 0.49306 R3 0.00000 0.00000 0.34583 R4 0.00000 0.00000 0.00000 0.34241 R5 0.00000 0.00000 0.00000 0.00000 0.34241 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 D2 D3 A6 0.16000 A7 0.00000 0.16000 D1 0.00000 0.00000 0.01255 D2 0.00000 0.00000 0.00000 0.01255 D3 0.00000 0.00000 0.00000 0.00000 0.01255 Eigenvalues --- 0.01255 0.09785 0.10336 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.34241 0.34241 0.34583 Eigenvalues --- 0.40561 0.493061000.000001000.000001000.00000 RFO step: Lambda=-2.14450411E-06. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085330 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000027 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70798 -0.00006 0.00000 -0.00015 -0.00015 2.70783 R2 1.87272 0.00016 0.00000 0.00033 0.00033 1.87305 R3 2.06358 -0.00047 0.00000 -0.00137 -0.00137 2.06221 R4 2.06925 0.00006 0.00000 0.00019 0.00019 2.06944 R5 2.06925 0.00006 0.00000 0.00019 0.00019 2.06944 A1 1.81165 0.00027 0.00000 0.00169 0.00169 1.81334 A2 1.87972 -0.00022 0.00000 -0.00136 -0.00136 1.87836 A3 1.96175 -0.00011 0.00000 -0.00073 -0.00073 1.96102 A4 1.88579 0.00018 0.00000 0.00113 0.00113 1.88692 A5 1.96175 -0.00011 0.00000 -0.00073 -0.00073 1.96102 A6 1.88579 0.00018 0.00000 0.00113 0.00113 1.88692 A7 1.88628 0.00012 0.00000 0.00069 0.00069 1.88698 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.06640 -0.00001 0.00000 -0.00009 -0.00009 1.06631 D3 -1.06640 0.00001 0.00000 0.00009 0.00009 -1.06631 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.001882 0.001800 NO RMS Displacement 0.000853 0.001200 YES Predicted change in Energy=-1.072227E-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.050157 0.000000 -0.665567 2 8 -0.050017 0.000000 0.767356 3 1 0.912172 0.000000 1.005312 4 1 -1.090257 0.000000 -0.995833 5 1 0.439335 -0.886605 -1.082188 6 1 0.439335 0.886605 -1.082188 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432923 0.000000 3 H 1.928190 0.991176 0.000000 4 H 1.091276 2.047177 2.830954 0.000000 5 H 1.095100 2.108637 2.316744 1.770078 0.000000 6 H 1.095100 2.108637 2.316744 1.770078 1.773210 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.050065 0.665047 0.000000 2 8 0.050065 -0.767876 0.000000 3 1 -0.912101 -1.005927 0.000000 4 1 1.090132 0.995415 0.000000 5 1 -0.439468 1.081620 0.886605 6 1 -0.439468 1.081620 -0.886605 ---------------------------------------------------------- Rotational constants (GHZ): 125.8125285 24.5262513 23.5567512 Isotopes: C-12,O-16,H-1,H-1,H-1,H-1 Standard basis: STO-3G (5D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 3 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.554. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 14 basis functions 42 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.9756262095 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.330E-01 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') Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 integrals in memory in canonical form, NReq= 825372. SCF Done: E(RHF) = -113.549193145 A.U. after 7 cycles Convg = 0.3500E-08 -V/T = 2.0083 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276565 0.000000000 0.000081290 2 8 -0.000030266 0.000000000 0.000194815 3 1 -0.000059380 0.000000000 -0.000130382 4 1 -0.000151089 0.000000000 -0.000077808 5 1 -0.000017915 0.000045225 -0.000033957 6 1 -0.000017915 -0.000045225 -0.000033957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276565 RMS 0.000099558 Internal Forces: Max 0.000210368 RMS 0.000080988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 5.98E-01 RLast= 3.30E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40905 R2 -0.00587 0.50180 R3 0.01328 -0.01771 0.37794 R4 -0.00218 0.00316 -0.00626 0.34355 R5 -0.00218 0.00316 -0.00626 0.00114 0.34355 A1 -0.01228 0.01976 -0.04279 0.00726 0.00726 A2 0.00391 -0.00362 0.00332 -0.00116 -0.00116 A3 0.00366 -0.00517 0.00995 -0.00185 -0.00185 A4 -0.00384 0.00422 -0.00581 0.00142 0.00142 A5 0.00366 -0.00517 0.00995 -0.00185 -0.00185 A6 -0.00384 0.00422 -0.00581 0.00142 0.00142 A7 -0.00410 0.00619 -0.01268 0.00224 0.00224 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00039 -0.00078 0.00194 -0.00030 -0.00030 D3 -0.00039 0.00078 -0.00194 0.00030 0.00030 A1 A2 A3 A4 A5 A1 0.20272 A2 -0.01111 0.15721 A3 -0.01206 0.00159 0.16298 A4 0.01153 0.00118 -0.00212 0.16004 A5 -0.01206 0.00159 0.00298 -0.00212 0.16298 A6 0.01153 0.00118 -0.00212 0.00004 -0.00212 A7 0.01389 -0.00272 -0.00368 0.00309 -0.00368 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00150 0.00071 0.00051 -0.00064 0.00051 D3 0.00150 -0.00071 -0.00051 0.00064 -0.00051 A6 A7 D1 D2 D3 A6 0.16004 A7 0.00309 0.16437 D1 0.00000 0.00000 0.01255 D2 -0.00064 -0.00054 0.00000 0.01259 D3 0.00064 0.00054 0.00000 -0.00003 0.01259 Eigenvalues --- 0.01255 0.09792 0.10347 0.14957 0.16000 Eigenvalues --- 0.16000 0.20552 0.34241 0.34248 0.38062 Eigenvalues --- 0.41705 0.508781000.000001000.000001000.00000 RFO step: Lambda=-6.00178452E-08. Quartic linear search produced a step of -0.28668. Iteration 1 RMS(Cart)= 0.00030616 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70783 0.00006 0.00004 0.00007 0.00011 2.70794 R2 1.87305 -0.00009 -0.00010 -0.00002 -0.00012 1.87293 R3 2.06221 0.00017 0.00039 -0.00009 0.00031 2.06252 R4 2.06944 -0.00003 -0.00005 -0.00001 -0.00006 2.06938 R5 2.06944 -0.00003 -0.00005 -0.00001 -0.00006 2.06938 A1 1.81334 -0.00021 -0.00048 -0.00041 -0.00089 1.81245 A2 1.87836 0.00002 0.00039 -0.00034 0.00005 1.87840 A3 1.96102 0.00005 0.00021 0.00001 0.00022 1.96124 A4 1.88692 -0.00004 -0.00033 0.00019 -0.00014 1.88678 A5 1.96102 0.00005 0.00021 0.00001 0.00022 1.96124 A6 1.88692 -0.00004 -0.00033 0.00019 -0.00014 1.88678 A7 1.88698 -0.00006 -0.00020 -0.00003 -0.00023 1.88675 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.06631 0.00000 0.00002 -0.00002 0.00001 1.06632 D3 -1.06631 0.00000 -0.00002 0.00002 -0.00001 -1.06632 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000902 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-1.535765E-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.4329 -DE/DX = 0.0001 ! ! R2 R(3,2) 0.9912 -DE/DX = -0.0001 ! ! R3 R(4,1) 1.0913 -DE/DX = 0.0002 ! ! R4 R(5,1) 1.0951 -DE/DX = 0. ! ! R5 R(6,1) 1.0951 -DE/DX = 0. ! ! A1 A(1,2,3) 103.8966 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 107.622 -DE/DX = 0. ! ! A3 A(2,1,5) 112.3583 -DE/DX = 0.0001 ! ! A4 A(4,1,5) 108.1126 -DE/DX = 0. ! ! A5 A(2,1,6) 112.3583 -DE/DX = 0.0001 ! ! A6 A(4,1,6) 108.1126 -DE/DX = 0. ! ! A7 A(5,1,6) 108.1158 -DE/DX = -0.0001 ! ! D1 D(3,2,1,4) 180. -DE/DX = 0. ! ! D2 D(3,2,1,5) 61.095 -DE/DX = 0. ! ! D3 D(3,2,1,6) -61.095 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.050065 0.665047 0.000000 2 8 0.050065 -0.767876 0.000000 3 1 -0.912101 -1.005927 0.000000 4 1 1.090132 0.995415 0.000000 5 1 -0.439468 1.081620 0.886605 6 1 -0.439468 1.081620 -0.886605 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432923 0.000000 3 H 1.928190 0.991176 0.000000 4 H 1.091276 2.047177 2.830954 0.000000 5 H 1.095100 2.108637 2.316744 1.770078 0.000000 6 H 1.095100 2.108637 2.316744 1.770078 1.773210 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.050065 0.665047 0.000000 2 8 0.050065 -0.767876 0.000000 3 1 -0.912101 -1.005927 0.000000 4 1 1.090132 0.995415 0.000000 5 1 -0.439468 1.081620 0.886605 6 1 -0.439468 1.081620 -0.886605 ---------------------------------------------------------- Rotational constants (GHZ): 125.8125285 24.5262513 23.5567512 Isotopes: C-12,O-16,H-1,H-1,H-1,H-1 Standard basis: STO-3G (5D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 3 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.554. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 14 basis functions 42 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.9756262095 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.26327 -11.08583 -1.27848 -0.87696 -0.61094 Alpha occ. eigenvalues -- -0.57131 -0.51714 -0.41864 -0.35941 Alpha virt. eigenvalues -- 0.57281 0.65073 0.69695 0.72314 0.73461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.717978 0.263482 -0.041816 0.379393 0.376205 0.376205 2 O 0.263482 7.811129 0.252502 -0.017861 -0.014537 -0.014537 3 H -0.041816 0.252502 0.618625 0.003650 -0.003467 -0.003467 4 H 0.379393 -0.017861 0.003650 0.610150 -0.022500 -0.022500 5 H 0.376205 -0.014537 -0.003467 -0.022500 0.636440 -0.026133 6 H 0.376205 -0.014537 -0.003467 -0.022500 -0.026133 0.636440 Total atomic charges: 1 1 C -0.071447 2 O -0.280178 3 H 0.173972 4 H 0.069667 5 H 0.053993 6 H 0.053993 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.106206 2 O -0.106206 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): = 82.8811 Charge= 0.0000 electrons Dipole moment (Debye): X= -1.2361 Y= 0.8657 Z= 0.0000 Tot= 1.5091 Quadrupole moment (Debye-Ang): XX= -11.0340 YY= -12.5275 ZZ= -12.3761 XY= 1.4305 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.4396 YYY= -4.6093 ZZZ= 0.0000 XYY= -1.3267 XXY= -2.1333 XXZ= 0.0000 XZZ= -0.4331 YZZ= -1.0448 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -17.1985 YYYY= -56.5572 ZZZZ= -15.4389 XXXY= -0.4365 XXXZ= 0.0000 YYYX= -0.7233 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2892 XXZZ= -5.7157 YYZZ= -11.8290 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.1443 N-N= 3.997562620947E+01 E-N=-3.476960116040E+02 KE= 1.126103331238E+02 Symmetry A' KE= 1.056346171639E+02 Symmetry A" KE= 6.975715959866E+00 Final structure in terms of initial Z-matrix: C O,1,ROC H,2,ROH,1,ACOH H,1,RH4C,2,AH4O,3,TH4H,0 H,1,RHEC,2,AHEO,3,THEH,0 H,1,RHEC,2,AHEO,3,-THEH,0 Variables: ROC=1.43292313 ROH=0.99117624 ACOH=103.89655162 RH4C=1.09127577 AH4O=107.62196677 RHEC=1.09510021 AHEO=112.35831445 TH4H=180. THEH=61.09500369 Test job not archived. 1\1\GINC-OSCA\FOpt\RHF\STO-3G\C1H4O1\JKL\17-Jun-1997\0\\# HF/STO-3G FO PT TEST\\Methanol, Frequences from the checkpoint\\0,1\C,0.0500646859, 0.6650468789,0.\O,0.0500646859,-0.7678762481,0.\H,-0.9121007525,-1.005 9266674,0.\H,1.0901319776,0.9954145912,0.\H,-0.4394684139,1.081620394, 0.8866049385\H,-0.4394684139,1.081620394,-0.8866049385\\Version=CrayXM P-Unicos-G94RevC.3\State=1-A'\HF=-113.5491931\RMSD=3.500e-09\RMSF=9.95 6e-05\Dipole=-0.486308,0.3405916,0.\PG=CS [SG(C1H2O1),X(H2)]\\@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 0 minutes 22.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94 Initial command: /loclib/g94/exe/l1.exe /tmp/jkl/g94-35988.inp -scrdir=/tmp/jkl/ Entering Link 1 = /loclib/g94/exe/l1.exe PID= 36012. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. ************************************************** Gaussian 94: CrayXMP-Unicos-G94RevC.3 26-Sep-1995 17-Jun-1997 ************************************************** %chk=ch3oh.chk ------------------------------------------------ # HF/STO-3G freq geom=checkpoint gues=check test ------------------------------------------------ 1/10=4,29=2,30=1,38=1/1,3; 2/12=2,17=6,18=5/2; 3/11=9,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2/2; 8/6=4,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 99//99; ---------------------------------------- Methanol, Frequences from the checkpoint ---------------------------------------- Redundant internal coordinates taken from checkpointfile: ch3oh.chk Charge = 0 Multiplicity = 1 C,0,0.0500646859,0.6650468789,0. O,0,0.0500646859,-0.7678762481,0. H,0,-0.9121007525,-1.0059266674,0. H,0,1.0901319776,0.9954145912,0. H,0,-0.4394684139,1.081620394,0.8866049385 H,0,-0.4394684139,1.081620394,-0.8866049385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.4329 calculate D2E/DX2 analyticall! ! R2 R(3,2) 0.9912 calculate D2E/DX2 analyticall! ! R3 R(4,1) 1.0913 calculate D2E/DX2 analyticall! ! R4 R(5,1) 1.0951 calculate D2E/DX2 analyticall! ! R5 R(6,1) 1.0951 calculate D2E/DX2 analyticall! ! A1 A(1,2,3) 103.8966 calculate D2E/DX2 analyticall! ! A2 A(2,1,4) 107.622 calculate D2E/DX2 analyticall! ! A3 A(2,1,5) 112.3583 calculate D2E/DX2 analyticall! ! A4 A(4,1,5) 108.1126 calculate D2E/DX2 analyticall! ! A5 A(2,1,6) 112.3583 calculate D2E/DX2 analyticall! ! A6 A(4,1,6) 108.1126 calculate D2E/DX2 analyticall! ! A7 A(5,1,6) 108.1158 calculate D2E/DX2 analyticall! ! D1 D(3,2,1,4) 180. calculate D2E/DX2 analyticall! ! D2 D(3,2,1,5) 61.095 calculate D2E/DX2 analyticall! ! D3 D(3,2,1,6) -61.095 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.050065 0.665047 0.000000 2 8 0.050065 -0.767876 0.000000 3 1 -0.912101 -1.005927 0.000000 4 1 1.090132 0.995415 0.000000 5 1 -0.439468 1.081620 0.886605 6 1 -0.439468 1.081620 -0.886605 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432923 0.000000 3 H 1.928190 0.991176 0.000000 4 H 1.091276 2.047177 2.830954 0.000000 5 H 1.095100 2.108637 2.316744 1.770078 0.000000 6 H 1.095100 2.108637 2.316744 1.770078 1.773210 6 6 H 0.000000 Interatomic angles: C1-O2-H3=103.8966 O2-C1-H4=107.622 H3-C1-H4=137.5558 H3-O2-H4=134.4305 O2-C1-H5=112.3583 H3-C1-H5= 96.1188 H3-O2-H5= 89.1573 H4-C1-H5=108.1126 O2-H4-H5= 66.6043 H3-H5-H4= 86.6016 O2-C1-H6=112.3583 H3-C1-H6= 96.1188 H3-O2-H6= 89.1573 H4-C1-H6=108.1126 O2-H4-H6= 66.6043 H3-H6-H4= 86.6016 H5-C1-H6=108.1158 O2-H6-H5= 65.1361 H3-H6-H5= 67.4993 H5-H4-H6= 60.1171 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.050065 0.665047 0.000000 2 8 0.050065 -0.767876 0.000000 3 1 -0.912101 -1.005927 0.000000 4 1 1.090132 0.995415 0.000000 5 1 -0.439468 1.081620 0.886605 6 1 -0.439468 1.081620 -0.886605 ---------------------------------------------------------- Rotational constants (GHZ): 125.8125285 24.5262513 23.5567512 Isotopes: C-12,O-16,H-1,H-1,H-1,H-1 Standard basis: STO-3G (5D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 3 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.554. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 14 basis functions 42 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.9756262095 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.330E-01 Initial guess read from the checkpoint file: ch3oh.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 integrals in memory in canonical form, NReq= 825372. SCF Done: E(RHF) = -113.549193145 A.U. after 1 cycles Convg = 0.5402E-09 -V/T = 2.0083 S**2 = 0.0000 Range of M.O.s used for correlation: 1 14 NBasis= 14 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 14 NOA= 9 NOB= 9 NVA= 5 NVB= 5 Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 808186. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 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= 2.63E-14 Conv= 1.00E-12. Inverted reduced A of dimension 22 with in-core refinement. G2DrvN: can do 6 atoms at a time, so will make 1 passes doing MaxLOS=1. FoFDir used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 808243. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 9 vectors were produced by pass 2. Inv2: IOpt= 1 Iter= 1 AM= 6.27E-14 Conv= 1.00E-12. Inverted reduced A of dimension 45 with in-core refinement. Full mass-weighted force constant matrix: Low frequencies --- -12.2416 -11.3624 -0.0045 0.0071 0.0074 9.5751 Low frequencies --- 399.1534 1208.5382 1308.3148 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 A" A' A" Frequencies -- 399.1507 1208.5382 1308.3147 Red. masses -- 1.0663 1.1979 1.2543 Frc consts -- 0.1001 1.0308 1.2650 IR Inten -- 74.8880 18.0331 4.9805 Raman Activ -- 5.7940 1.0563 4.3222 Depolar -- 0.7500 0.7493 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 0.04 0.00 0.00 0.00 0.13 2 8 0.00 0.00 0.06 -0.02 -0.07 0.00 0.00 0.00 -0.06 3 1 0.00 0.00 -0.88 -0.16 0.46 0.00 0.00 0.00 -0.02 4 1 0.00 0.00 -0.30 -0.12 0.70 0.00 0.00 0.00 -0.24 5 1 0.24 0.03 0.12 -0.23 -0.26 -0.04 -0.03 0.65 -0.19 6 1 -0.24 -0.03 0.12 -0.23 -0.26 0.04 0.03 -0.65 -0.19 4 5 6 A' A' A' Frequencies -- 1316.8418 1722.9519 1769.0900 Red. masses -- 3.4861 1.2321 1.2585 Frc consts -- 3.5617 2.1550 2.3207 IR Inten -- 2.2622 15.0292 4.0649 Raman Activ -- 9.9556 8.0580 3.0857 Depolar -- 0.3657 0.7401 0.6392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.32 0.00 0.10 -0.01 0.00 0.03 0.15 0.00 2 8 0.01 -0.30 0.00 -0.07 0.05 0.00 -0.01 -0.01 0.00 3 1 -0.01 -0.40 0.00 0.17 -0.87 0.00 0.02 -0.15 0.00 4 1 0.03 0.13 0.00 -0.02 0.40 0.00 0.25 -0.53 0.00 5 1 0.14 0.54 0.00 -0.09 -0.04 -0.09 -0.26 -0.47 0.13 6 1 0.14 0.54 0.00 -0.09 -0.04 0.09 -0.26 -0.47 -0.13 7 8 9 A" A' A' Frequencies -- 1814.3408 1830.4814 3516.5387 Red. masses -- 1.0524 1.0474 1.0381 Frc consts -- 2.0411 2.0677 7.5636 IR Inten -- 2.1785 1.8971 6.7145 Raman Activ -- 17.3739 17.1688 38.0879 Depolar -- 0.7500 0.7446 0.0407 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.05 0.03 0.00 0.01 -0.05 0.00 2 8 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 -0.09 0.00 0.00 0.01 0.00 4 1 0.00 0.00 0.74 -0.11 0.25 0.00 0.45 0.15 0.00 5 1 0.40 0.24 0.06 0.46 -0.27 0.41 -0.28 0.24 0.50 6 1 -0.40 -0.24 0.06 0.46 -0.27 -0.41 -0.28 0.24 -0.50 10 11 12 A" A' A' Frequencies -- 3679.3661 3716.4556 4227.3246 Red. masses -- 1.1081 1.1084 1.0679 Frc consts -- 8.8383 9.0201 11.2442 IR Inten -- 10.4641 1.5752 24.8459 Raman Activ -- 26.3141 30.1485 46.5771 Depolar -- 0.7500 0.7126 0.2998 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.10 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.00 3 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.97 -0.25 0.00 4 1 0.00 0.00 0.01 -0.84 -0.26 0.00 -0.01 0.00 0.00 5 1 0.32 -0.26 -0.57 -0.14 0.12 0.27 -0.01 0.00 0.01 6 1 -0.32 0.26 -0.57 -0.14 0.12 -0.27 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 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 Molecular mass: 32.02621 amu. Principle axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 14.34469 73.58406 76.61248 X 0.05380 0.99855 0.00000 Y 0.99855 -0.05380 0.00000 Z 0.00000 0.00000 1.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 6.03801 1.17707 1.13054 ROTATIONAL CONSTANTS (GHZ) 125.81253 24.52625 23.55675 Zero-point vibrational energy 158561.4 (Joules/Mol) 37.89709 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 1 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 574.29 1738.81 1882.36 1894.63 2478.93 (KELVIN) 2545.31 2610.42 2633.64 5059.49 5293.76 5347.12 6082.14 Zero-point correction= 0.060393 (Hartree/Particle) Thermal correction to Energy= 0.063579 Thermal correction to Enthalpy= 0.064523 Thermal correction to Gibbs Free Energy= 0.037713 Sum of electronic and zero-point Energies= -113.488800 Sum of electronic and thermal Energies= -113.485614 Sum of electronic and thermal Enthalpies= -113.484670 Sum of electronic and thermal Free Energies= -113.511480 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 39.896 8.026 56.427 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 36.324 ROTATIONAL 0.889 2.981 19.031 VIBRATIONAL 38.119 2.064 1.072 VIBRATION 1 0.765 1.472 0.966 Q LOG10(Q) LN(Q) TOTAL BOT 0.450189E-17 -17.346605 -40.106749 TOTAL V=0 0.270390E+11 10.431990 23.855830 VIB (BOT) 0.196309E-27 -27.707061 -63.797865 VIB (BOT) 1 0.446819E+00 -0.349868 -0.805601 VIB (V=0) 0.117906E+01 0.071535 0.164715 VIB (V=0) 1 0.117056E+01 0.068393 0.157480 ELECTRONIC 0.100000E+01 0.000000 0.000000 TRANSLATIONAL 0.712392E+07 6.852719 15.778968 ROTATIONAL 0.321912E+04 3.507737 8.076862 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276556 -0.000081316 0.000000000 2 8 0.000030284 -0.000194811 0.000000000 3 1 0.000059367 0.000130387 0.000000000 4 1 0.000151081 0.000077823 0.000000000 5 1 0.000017912 0.000033958 -0.000045226 6 1 0.000017912 0.000033958 0.000045226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276556 RMS 0.000099557 Internal Forces: Max 0.000210367 RMS 0.000080988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.52498 R2 -0.02470 0.64099 R3 0.00918 -0.00161 0.47567 R4 0.01400 0.00048 -0.00417 0.46324 R5 0.01400 0.00048 -0.00417 -0.00374 0.46324 A1 0.07002 0.02097 0.00269 -0.00385 -0.00385 A2 0.01960 0.00763 0.00515 -0.00490 -0.00490 A3 0.02930 -0.00456 -0.00446 0.00272 -0.00445 A4 -0.02650 0.00032 0.00465 0.00576 -0.00524 A5 0.02930 -0.00456 -0.00446 -0.00445 0.00272 A6 -0.02650 0.00032 0.00465 -0.00524 0.00576 A7 -0.02913 0.00116 -0.00473 0.00609 0.00609 D1 0.00000 0.00000 0.00000 0.00516 -0.00516 D2 0.00271 -0.00263 -0.00642 -0.00037 0.00708 D3 -0.00271 0.00263 0.00642 -0.00708 0.00037 A1 A2 A3 A4 A5 A1 0.31466 A2 0.03667 0.17204 A3 -0.01318 -0.03559 0.17162 A4 -0.00667 -0.05114 -0.04793 0.10090 A5 -0.01318 -0.03559 -0.03792 -0.00190 0.17162 A6 -0.00667 -0.05114 -0.00190 0.00269 -0.04793 A7 0.00328 -0.00077 -0.05419 0.00374 -0.05419 D1 0.00000 0.00000 0.02345 0.03111 -0.02345 D2 -0.00766 -0.02702 0.00421 -0.03190 0.02423 D3 0.00766 0.02702 -0.02423 0.00031 -0.00421 A6 A7 D1 D2 D3 A6 0.10090 A7 0.00374 0.10393 D1 -0.03111 0.00000 0.03672 D2 -0.00031 0.02787 -0.01544 0.03881 D3 0.03190 -0.02787 -0.01544 -0.01897 0.03881 Eigenvalues --- 0.00483 0.12953 0.13039 0.19349 0.21088 Eigenvalues --- 0.22823 0.31357 0.45577 0.46784 0.47852 Eigenvalues --- 0.55793 0.647151000.000001000.000001000.00000 Angle between quadratic step and forces= 18.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026673 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70783 0.00006 0.00000 0.00015 0.00015 2.70798 R2 1.87305 -0.00009 0.00000 -0.00011 -0.00011 1.87294 R3 2.06221 0.00017 0.00000 0.00035 0.00035 2.06257 R4 2.06944 -0.00003 0.00000 -0.00007 -0.00007 2.06937 R5 2.06944 -0.00003 0.00000 -0.00007 -0.00007 2.06937 A1 1.81334 -0.00021 0.00000 -0.00071 -0.00071 1.81262 A2 1.87836 0.00002 0.00000 0.00020 0.00020 1.87856 A3 1.96102 0.00005 0.00000 0.00019 0.00019 1.96121 A4 1.88692 -0.00004 0.00000 -0.00018 -0.00018 1.88674 A5 1.96102 0.00005 0.00000 0.00019 0.00019 1.96121 A6 1.88692 -0.00004 0.00000 -0.00018 -0.00018 1.88674 A7 1.88698 -0.00006 0.00000 -0.00024 -0.00024 1.88674 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.06631 0.00000 0.00000 -0.00002 -0.00002 1.06629 D3 -1.06631 0.00000 0.00000 0.00002 0.00002 -1.06629 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000674 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.422289E-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.4329 -DE/DX = 0.0001 ! ! R2 R(3,2) 0.9912 -DE/DX = -0.0001 ! ! R3 R(4,1) 1.0913 -DE/DX = 0.0002 ! ! R4 R(5,1) 1.0951 -DE/DX = 0. ! ! R5 R(6,1) 1.0951 -DE/DX = 0. ! ! A1 A(1,2,3) 103.8966 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 107.622 -DE/DX = 0. ! ! A3 A(2,1,5) 112.3583 -DE/DX = 0.0001 ! ! A4 A(4,1,5) 108.1126 -DE/DX = 0. ! ! A5 A(2,1,6) 112.3583 -DE/DX = 0.0001 ! ! A6 A(4,1,6) 108.1126 -DE/DX = 0. ! ! A7 A(5,1,6) 108.1158 -DE/DX = -0.0001 ! ! D1 D(3,2,1,4) 180. -DE/DX = 0. ! ! D2 D(3,2,1,5) 61.095 -DE/DX = 0. ! ! D3 D(3,2,1,6) -61.095 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.26327 -11.08583 -1.27848 -0.87696 -0.61094 Alpha occ. eigenvalues -- -0.57131 -0.51714 -0.41864 -0.35941 Alpha virt. eigenvalues -- 0.57281 0.65073 0.69695 0.72314 0.73461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.717978 0.263482 -0.041816 0.379393 0.376205 0.376205 2 O 0.263482 7.811129 0.252502 -0.017861 -0.014537 -0.014537 3 H -0.041816 0.252502 0.618625 0.003650 -0.003467 -0.003467 4 H 0.379393 -0.017861 0.003650 0.610150 -0.022500 -0.022500 5 H 0.376205 -0.014537 -0.003467 -0.022500 0.636440 -0.026133 6 H 0.376205 -0.014537 -0.003467 -0.022500 -0.026133 0.636440 Total atomic charges: 1 1 C -0.071447 2 O -0.280178 3 H 0.173972 4 H 0.069667 5 H 0.053993 6 H 0.053993 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.106206 2 O -0.106206 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): = 82.8811 Charge= 0.0000 electrons Dipole moment (Debye): X= -1.2361 Y= 0.8657 Z= 0.0000 Tot= 1.5091 Quadrupole moment (Debye-Ang): XX= -11.0340 YY= -12.5275 ZZ= -12.3761 XY= 1.4305 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.4396 YYY= -4.6093 ZZZ= 0.0000 XYY= -1.3267 XXY= -2.1333 XXZ= 0.0000 XZZ= -0.4331 YZZ= -1.0448 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -17.1985 YYYY= -56.5572 ZZZZ= -15.4389 XXXY= -0.4365 XXXZ= 0.0000 YYYX= -0.7233 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2892 XXZZ= -5.7157 YYZZ= -11.8290 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.1443 N-N= 3.997562620947E+01 E-N=-3.476960116078E+02 KE= 1.126103331245E+02 Symmetry A' KE= 1.056346171649E+02 Symmetry A" KE= 6.975715959586E+00 Exact polarizability: 8.953 1.912 9.266 0.000 0.000 5.743 Approx polarizability: 7.518 0.703 7.012 0.000 0.000 4.532 Test job not archived. 1\1\GINC-OSCA\Freq\RHF\STO-3G\C1H4O1\JKL\17-Jun-1997\0\\# HF/STO-3G FR EQ GEOM=CHECKPOINT GUES=CHECK TEST\\Methanol, Frequences from the chec 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94