Entering Gaussian System, Link 0=/u1/pgm/g98/g98 Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d3_g98/Gau-25278.inp -scrdir=/work1/user/g98scratch/d3_g98/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 25279. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 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 --------------------------------------------------------------- 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 98, Revision A.7, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ********************************************* Gaussian 98: x86-Linux-G98RevA.7 11-Apr-1999 3-Aug-2005 ********************************************* %mem=30000000 -------------------------------------- #p RHF/6-31G(d) scfcyc=50 Opt=Z-matrix -------------------------------------- 1/10=7,18=40,38=1/1,3; 2/17=6,18=5/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,7=50,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/10=7,18=40/3(1); 99//99; 2//2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,7=50,38=4/2; 7//1,2,3,16; 1/18=40/3(-5); 2//2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Aug 3 20:05:09 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------------------------------- CH2OH+ RHF/6-31G(d) (Geometry optimization) ------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C H 1 R1 H 1 R2 2 A1 O 1 R3 2 A2 3 D1 0 H 4 R4 1 A3 2 D2 0 Variables: A1 120. 0 0. A2 120. 0 0. A3 120. 0 0. R1 1. 0 0. R2 1. 0 0. R3 1.2 0 0. R4 1. 0 0. D1 180. 0 0. D2 80. -1 0. Leave Link 101 at Wed Aug 3 20:05:09 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! A1 120. estimate D2E/DX2 ! ! A2 120. estimate D2E/DX2 ! ! A3 120. estimate D2E/DX2 ! ! R1 1. estimate D2E/DX2 ! ! R2 1. estimate D2E/DX2 ! ! R3 1.2 estimate D2E/DX2 ! ! R4 1. estimate D2E/DX2 ! ! D1 180. estimate D2E/DX2 ! ! D2 80. Frozen ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 3 20:05:09 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.000000( 1) 3 3 H 1 1.000000( 2) 2 120.000( 5) 4 4 O 1 1.200000( 3) 2 120.000( 6) 3 180.000( 8) 0 5 5 H 4 1.000000( 4) 1 120.000( 7) 2 80.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.000000 3 1 0 0.866025 0.000000 -0.500000 4 8 0 -1.039230 0.000000 -0.600000 5 1 0 -1.547435 0.852869 -0.719764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.732051 0.000000 4 O 1.200000 1.907878 1.907878 0.000000 5 H 1.907878 2.465670 2.569138 1.000000 0.000000 Interatomic angles: H2-C1-H3=120. H2-C1-O4=120. H3-C1-O4=120. C1-O4-H5=120. Stoichiometry CH3O(1+) Framework group C1[X(CH3O)] Deg. of freedom 9 Full point group C1 NOp 1 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 -0.607670 0.008046 0.019005 2 1 0 -1.083069 0.887093 -0.016678 3 1 0 -1.125358 -0.834743 0.166331 4 8 0 0.584034 -0.035462 -0.114967 5 1 0 1.182172 0.183073 0.656054 --------------------------------------------------------------------- Rotational constants (GHZ): 232.1205387 35.1438015 33.0428117 Isotopes: C-12,H-1,H-1,O-16,H-1 Leave Link 202 at Wed Aug 3 20:05:09 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 68 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 38.5787615583 Hartrees. Leave Link 301 at Wed Aug 3 20:05:09 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Aug 3 20:05:10 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 3 20:05:10 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Leave Link 401 at Wed Aug 3 20:05:11 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 659325. IEnd= 7200 IEndB= 7200 NGot= 30000000 MDV= 29774608 LenX= 29774608 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=-0.152258678215256D+03 DIIS: error= 2.72D-01 at cycle 1. T= 2819. Gap= 0.531 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=5.3D-13 RMSDP=1.26D-02 MaxDP=1.23D-01 Cycle 2 Pass 1 IDiag 1: E=-0.152652731240955D+03 Delta-E= -0.394053025699 DIIS: error= 3.33D-02 at cycle 2. Coeff: 0.135D-01-0.101D+01 T= 2611. Gap= 0.605 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=1.1D-11 RMSDP=3.70D-03 MaxDP=4.38D-02 Cycle 3 Pass 1 IDiag 1: E=-0.152670641888468D+03 Delta-E= -0.017910647513 DIIS: error= 1.82D-02 at cycle 3. Coeff: 0.201D-01-0.363D+00-0.657D+00 T= 2264. Gap= 0.576 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=6.3D-12 RMSDP=1.57D-03 MaxDP=2.40D-02 Cycle 4 Pass 1 IDiag 1: E=-0.152676972182106D+03 Delta-E= -0.006330293637 DIIS: error= 3.71D-03 at cycle 4. Coeff:-0.340D-02 0.955D-01 0.124D+00-0.122D+01 T= 1202. Gap= 0.576 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.79D-04 MaxDP=5.31D-03 Cycle 5 Pass 1 IDiag 1: E=-0.152677482973491D+03 Delta-E= -0.000510791386 DIIS: error= 9.82D-04 at cycle 5. Coeff:-0.126D-02 0.251D-01 0.637D-01-0.542D-01-0.103D+01 RMSDP=2.00D-04 MaxDP=2.48D-03 Cycle 6 Pass 1 IDiag 1: E=-0.152677540018584D+03 Delta-E= -0.000057045093 DIIS: error= 3.28D-04 at cycle 6. Coeff: 0.673D-03-0.175D-01-0.199D-01 0.129D+00 0.273D+00-0.136D+01 RMSDP=9.19D-05 MaxDP=9.82D-04 Cycle 7 Pass 1 IDiag 1: E=-0.152677548201058D+03 Delta-E= -0.000008182474 DIIS: error= 8.67D-05 at cycle 7. Coeff:-0.294D-04 0.133D-02 0.193D-02-0.221D-01-0.854D-02 0.292D+00 Coeff:-0.126D+01 RMSDP=1.69D-05 MaxDP=1.59D-04 Cycle 8 Pass 1 IDiag 1: E=-0.152677548540238D+03 Delta-E= -0.000000339180 DIIS: error= 1.55D-05 at cycle 8. Coeff:-0.363D-04 0.853D-03 0.110D-02-0.455D-02-0.187D-01 0.491D-01 Coeff: 0.174D+00-0.120D+01 RMSDP=3.68D-06 MaxDP=3.05D-05 Cycle 9 Pass 1 IDiag 1: E=-0.152677548558810D+03 Delta-E= -0.000000018572 DIIS: error= 4.49D-06 at cycle 9. Coeff: 0.135D-04-0.341D-03-0.445D-03 0.251D-02 0.708D-02-0.301D-01 Coeff: 0.175D-02 0.411D+00-0.139D+01 RMSDP=1.15D-06 MaxDP=1.05D-05 Cycle 10 Pass 1 IDiag 1: E=-0.152677548560422D+03 Delta-E= -0.000000001612 DIIS: error= 9.63D-07 at cycle 10. Coeff:-0.294D-05 0.781D-04 0.113D-03-0.727D-03-0.163D-02 0.875D-02 Coeff:-0.122D-01-0.917D-01 0.581D+00-0.148D+01 RMSDP=4.06D-07 MaxDP=3.05D-06 Cycle 11 Pass 1 IDiag 1: E=-0.152677548560600D+03 Delta-E= -0.000000000178 DIIS: error= 5.05D-07 at cycle 11. Coeff: 0.819D-06-0.208D-04-0.453D-04 0.242D-03 0.434D-03-0.259D-02 Coeff: 0.527D-02 0.199D-01-0.185D+00 0.710D+00-0.155D+01 RMSDP=1.64D-07 MaxDP=1.60D-06 Cycle 12 Pass 1 IDiag 1: E=-0.152677548560628D+03 Delta-E= -0.000000000027 DIIS: error= 2.17D-07 at cycle 12. Coeff:-0.163D-06 0.312D-05 0.158D-04-0.553D-04-0.863D-04 0.498D-03 Coeff:-0.148D-02-0.109D-02 0.393D-01-0.253D+00 0.102D+01-0.180D+01 RMSDP=8.93D-08 MaxDP=9.19D-07 Cycle 13 Pass 1 IDiag 1: E=-0.152677548560633D+03 Delta-E= -0.000000000005 DIIS: error= 4.63D-08 at cycle 13. Coeff:-0.201D-07 0.985D-06-0.375D-06-0.857D-05-0.928D-05 0.995D-04 Coeff:-0.129D-03-0.192D-02 0.101D-01-0.102D-01-0.117D+00 0.548D+00 Coeff:-0.143D+01 RMSDP=2.31D-08 MaxDP=2.31D-07 Cycle 14 Pass 1 IDiag 1: E=-0.152677548560633D+03 Delta-E= 0.000000000000 DIIS: error= 4.64D-09 at cycle 14. Coeff: 0.717D-08-0.207D-06-0.519D-06 0.271D-05 0.398D-05-0.280D-04 Coeff: 0.622D-04 0.263D-03-0.237D-02 0.895D-02-0.170D-01-0.122D-01 Coeff: 0.200D+00-0.118D+01 RMSDP=2.16D-09 MaxDP=1.67D-08 SCF Done: E(RHF) = -114.098787002 A.U. after 14 cycles Convg = 0.2163D-08 -V/T = 1.9982 S**2 = 0.0000 KE= 1.143009267527D+02 PE=-3.406019986834D+02 EE= 7.362352337006D+01 Leave Link 502 at Wed Aug 3 20:05:11 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.92864 -11.67579 -1.79803 -1.25643 -1.08587 Alpha occ. eigenvalues -- -1.05331 -0.93625 -0.79269 Alpha virt. eigenvalues -- -0.21870 -0.04085 0.03778 0.10613 0.13954 Alpha virt. eigenvalues -- 0.45543 0.52898 0.54321 0.61075 0.74374 Alpha virt. eigenvalues -- 0.86720 0.88465 0.94525 0.99370 1.11230 Alpha virt. eigenvalues -- 1.30020 1.41943 1.53182 1.82352 1.93415 Alpha virt. eigenvalues -- 2.01870 2.23500 2.39661 2.63236 2.70221 Alpha virt. eigenvalues -- 2.95907 3.87191 4.18776 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.545187 0.387237 0.386598 0.375923 -0.004603 2 H 0.387237 0.387220 -0.030889 -0.038956 -0.000347 3 H 0.386598 -0.030889 0.380594 -0.038328 0.001443 4 O 0.375923 -0.038956 -0.038328 7.981509 0.231251 5 H -0.004603 -0.000347 0.001443 0.231251 0.166831 Total atomic charges: 1 1 C 0.309658 2 H 0.295735 3 H 0.300583 4 O -0.511400 5 H 0.605424 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.905976 2 H 0.000000 3 H 0.000000 4 O 0.094024 5 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 56.1998 Charge= 1.0000 electrons Dipole moment (Debye): X= -1.30407819 Y= 0.58138863 Z= 1.91924335 Tot= 2.39209693 Quadrupole moment (Debye-Ang): XX= -4.99935030 YY= -9.62099707 ZZ= -8.73428760 XY= 0.69729219 XZ= 2.25580400 YZ= 0.29105818 Octapole moment (Debye-Ang**2): XXX= 3.02947891 YYY= 0.35783266 ZZZ= 1.64374597 XYY= -1.35092669 XXY= 0.80878083 XXZ= 3.14356253 XZZ= 1.41788352 YZZ= 0.26792960 YYZ= 0.46434520 XYZ= 0.61136964 Hexadecapole moment (Debye-Ang**3): XXXX= -29.40821198 YYYY= -11.62890266 ZZZZ= -7.43156944 XXXY= 1.32390239 XXXZ= 4.05690397 YYYX= 0.27558099 YYYZ= -0.02822750 ZZZX= 2.08943811 ZZZY= 0.34233414 XXYY= -6.61918682 XXZZ= -5.55874122 YYZZ= -3.53354484 XXYZ= 0.34670466 YYXZ= 0.29555243 ZZXY= 0.43114191 N-N= 3.857876155835D+01 E-N=-3.406019987138D+02 KE= 1.143009267527D+02 Leave Link 601 at Wed Aug 3 20:05:12 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Aug 3 20:05:12 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Aug 3 20:05:13 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. 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 Wed Aug 3 20:05:13 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l716.exe) Dipole =-5.13059816D-01 2.28734094D-01 7.55082512D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012323738 -0.000973589 0.012961739 2 1 0.001270973 0.001517098 0.078996370 3 1 0.067518883 -0.010332518 -0.040004208 4 8 -0.077829716 0.041903136 -0.057413201 5 1 -0.003283877 -0.032114127 0.005459299 ------------------------------------------------------------------- Cartesian Forces: Max 0.078996370 RMS 0.040835106 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.078996( 1) 3 H 1 0.078475( 2) 2 0.001673( 5) 4 O 1 0.096223( 3) 2 0.004075( 6) 3 -0.016910( 8) 0 5 H 4 -0.026374( 4) 1 0.029024( 7) 2 -0.019393( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.096223383 RMS 0.051507422 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.133648D+01 2 -0.217962D-02 0.196509D+00 3 0.262956D+00 0.377522D-02 0.103284D+01 4 -0.130680D+00 0.000000D+00 -0.646698D-02 0.896091D-01 5 -0.332262D-02 -0.598177D-01 0.575495D-02 0.000000D+00 0.287959D-01 6 0.000000D+00 0.000000D+00 -0.476883D+00 0.000000D+00 0.000000D+00 7 -0.393133D+00 0.000000D+00 0.151527D+00 0.224023D-01 0.000000D+00 8 0.332262D-02 -0.574743D-01 -0.575495D-02 0.000000D+00 0.126013D-01 9 0.145060D+00 0.000000D+00 -0.214431D+00 0.388019D-01 0.000000D+00 10 -0.813644D+00 -0.249555D-01 -0.406316D+00 0.186686D-01 0.112969D-01 11 0.262195D-02 -0.977299D-01 -0.454134D-02 0.000000D+00 0.212327D-01 12 -0.400701D+00 -0.204632D-01 -0.354196D+00 -0.323349D-01 -0.195668D-01 13 0.981550D-03 0.271351D-01 -0.170009D-02 0.000000D+00 -0.797429D-02 14 -0.442323D-03 0.185126D-01 0.766126D-03 0.000000D+00 -0.281216D-02 15 -0.731499D-02 0.166880D-01 0.126699D-01 0.000000D+00 0.138119D-01 6 7 8 9 10 6 0.476883D+00 7 0.000000D+00 0.380065D+00 8 0.000000D+00 0.000000D+00 0.287959D-01 9 0.000000D+00 -0.167695D+00 0.000000D+00 0.186428D+00 10 0.000000D+00 -0.933429D-02 -0.112969D-01 -0.161675D-01 0.958680D+00 11 0.000000D+00 0.000000D+00 0.132649D-01 0.000000D+00 -0.163825D+00 12 0.000000D+00 0.161675D-01 0.195668D-01 0.280029D-01 0.446681D+00 13 0.000000D+00 0.000000D+00 0.797429D-02 0.000000D+00 -0.154370D+00 14 0.000000D+00 0.000000D+00 0.281216D-02 0.000000D+00 0.188781D+00 15 0.000000D+00 0.000000D+00 -0.138119D-01 0.000000D+00 -0.241972D-01 11 12 13 14 15 11 0.440463D+00 12 -0.210657D-01 0.380834D+00 13 0.161203D+00 -0.298121D-01 0.153388D+00 14 -0.377230D+00 0.415289D-01 -0.188338D+00 0.358718D+00 15 0.256071D-01 -0.546412D-01 0.315122D-01 -0.422951D-01 0.419713D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.476883D+00 2 0.000000D+00 0.476883D+00 3 0.000000D+00 0.000000D+00 0.104823D+01 4 0.000000D+00 0.000000D+00 0.000000D+00 0.476883D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.320000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.160000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 6 0.320000D+00 7 0.000000D+00 0.160000D+00 8 0.000000D+00 0.000000D+00 0.771240D-01 9 0.000000D+00 0.000000D+00 0.433740D-01 0.867480D-01 Leave Link 716 at Wed Aug 3 20:05:13 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: A1 A2 A3 R1 R2 A1 0.32000 A2 0.16000 0.32000 A3 0.00000 0.00000 0.16000 R1 0.00000 0.00000 0.00000 0.47688 R2 0.00000 0.00000 0.00000 0.00000 0.47688 R3 0.00000 0.00000 0.00000 0.00000 0.00000 R4 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 R3 R4 D1 D2 R3 1.04823 R4 0.00000 0.47688 D1 0.00000 0.00000 0.07712 D2 0.00000 0.00000 0.04337 0.08675 Eigenvalues --- 0.07712 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.47688 0.48000 1.048231000.00000 RFO step: Lambda=-4.04925395D-02. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) A1 2.09440 0.00167 0.00000 -0.00047 -0.00047 2.09393 A2 2.09440 0.00407 0.00000 0.01151 0.01151 2.10591 A3 2.09440 0.02902 0.00000 0.14477 0.14477 2.23916 R1 1.88973 0.07900 0.00000 0.15269 0.15269 2.04241 R2 1.88973 0.07848 0.00000 0.15168 0.15168 2.04141 R3 2.26767 0.09622 0.00000 0.08838 0.08838 2.35605 R4 1.88973 -0.02637 0.00000 -0.05098 -0.05098 1.83875 D1 3.14159 -0.01691 0.00000 -0.14377 -0.14377 2.99782 D2 1.39626 -0.01939 0.00000 0.00000 0.00000 1.39626 Item Value Threshold Converged? Maximum Force 0.096223 0.000450 NO RMS Force 0.054200 0.000300 NO Maximum Displacement 0.152687 0.001800 NO RMS Displacement 0.104610 0.001200 NO Predicted change in Energy=-1.825223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 3 20:05:13 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.080798( 1) 3 3 H 1 1.080265( 2) 2 119.973( 5) 4 4 O 1 1.246770( 3) 2 120.660( 6) 3 171.763( 8) 0 5 5 H 4 0.973024( 4) 1 128.294( 7) 2 80.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.080798 3 1 0 0.935790 0.000000 -0.539694 4 8 0 -1.061422 -0.153661 -0.635772 5 1 0 -1.749443 0.506639 -0.829184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080798 0.000000 3 H 1.080265 1.871283 0.000000 4 O 1.246770 2.024066 2.005417 0.000000 5 H 2.001195 2.639179 2.747902 0.973024 0.000000 Interatomic angles: H2-C1-H3=119.9732 H2-C1-O4=120.6595 H3-C1-O4=118.8631 C1-O4-H5=128.2944 Stoichiometry CH3O(1+) Framework group C1[X(CH3O)] Deg. of freedom 9 Full point group C1 NOp 1 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 -0.632393 0.011223 0.036011 2 1 0 -1.160369 0.951161 -0.040688 3 1 0 -1.185239 -0.914525 0.101771 4 8 0 0.605687 -0.035742 -0.103226 5 1 0 1.294475 0.181957 0.548660 --------------------------------------------------------------------- Rotational constants (GHZ): 222.6914709 32.4246294 29.8548402 Isotopes: C-12,H-1,H-1,O-16,H-1 Leave Link 202 at Wed Aug 3 20:05:13 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 68 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 37.0656819616 Hartrees. Leave Link 301 at Wed Aug 3 20:05:13 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Aug 3 20:05:14 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 3 20:05:14 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Aug 3 20:05:14 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 659325. IEnd= 7200 IEndB= 7200 NGot= 30000000 MDV= 29774608 LenX= 29774608 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=-0.151178208997687D+03 DIIS: error= 1.30D-02 at cycle 1. T= 996. Gap= 0.574 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.08D-03 MaxDP=1.94D-02 Cycle 2 Pass 1 IDiag 1: E=-0.151184165353335D+03 Delta-E= -0.005956355648 DIIS: error= 3.10D-03 at cycle 2. Coeff:-0.821D-01-0.918D+00 T= 820. Gap= 0.564 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.43D-04 MaxDP=5.72D-03 Cycle 3 Pass 1 IDiag 1: E=-0.151184729486037D+03 Delta-E= -0.000564132702 DIIS: error= 1.30D-03 at cycle 3. Coeff: 0.611D-01-0.147D+00-0.914D+00 T= 511. Gap= 0.568 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.33D-04 MaxDP=1.93D-03 Cycle 4 Pass 1 IDiag 1: E=-0.151184854157557D+03 Delta-E= -0.000124671521 DIIS: error= 4.93D-04 at cycle 4. Coeff: 0.202D-01 0.471D-01-0.107D+00-0.960D+00 RMSDP=1.17D-04 MaxDP=7.82D-04 Cycle 5 Pass 1 IDiag 1: E=-0.151184883784964D+03 Delta-E= -0.000029627406 DIIS: error= 2.42D-04 at cycle 5. Coeff:-0.157D-01 0.920D-02 0.239D+00 0.126D+00-0.136D+01 RMSDP=9.49D-05 MaxDP=6.83D-04 Cycle 6 Pass 1 IDiag 1: E=-0.151184894223453D+03 Delta-E= -0.000010438489 DIIS: error= 9.71D-05 at cycle 6. Coeff: 0.376D-02-0.834D-02-0.664D-01 0.298D-01 0.480D+00-0.144D+01 RMSDP=3.53D-05 MaxDP=3.06D-04 Cycle 7 Pass 1 IDiag 1: E=-0.151184895528061D+03 Delta-E= -0.000001304608 DIIS: error= 4.50D-05 at cycle 7. Coeff: 0.472D-03 0.221D-02-0.194D-02-0.400D-01-0.139D-01 0.641D+00 Coeff:-0.159D+01 RMSDP=1.72D-05 MaxDP=1.68D-04 Cycle 8 Pass 1 IDiag 1: E=-0.151184895769413D+03 Delta-E= -0.000000241352 DIIS: error= 1.50D-05 at cycle 8. Coeff:-0.750D-03 0.432D-03 0.107D-01 0.105D-01-0.658D-01-0.373D-01 Coeff: 0.617D+00-0.153D+01 RMSDP=6.22D-06 MaxDP=6.26D-05 Cycle 9 Pass 1 IDiag 1: E=-0.151184895795526D+03 Delta-E= -0.000000026113 DIIS: error= 2.97D-06 at cycle 9. Coeff: 0.158D-03-0.199D-03-0.297D-02 0.145D-02 0.168D-01-0.367D-01 Coeff:-0.568D-01 0.472D+00-0.139D+01 RMSDP=1.28D-06 MaxDP=1.21D-05 Cycle 10 Pass 1 IDiag 1: E=-0.151184895796679D+03 Delta-E= -0.000000001153 DIIS: error= 4.68D-07 at cycle 10. Coeff:-0.219D-04 0.574D-04 0.417D-03-0.622D-03-0.286D-02 0.134D-01 Coeff:-0.943D-02-0.811D-01 0.472D+00-0.139D+01 RMSDP=2.30D-07 MaxDP=1.90D-06 Cycle 11 Pass 1 IDiag 1: E=-0.151184895796715D+03 Delta-E= -0.000000000036 DIIS: error= 1.26D-07 at cycle 11. Coeff: 0.396D-05-0.948D-05-0.947D-04 0.223D-03 0.601D-03-0.410D-02 Coeff: 0.560D-02 0.147D-01-0.127D+00 0.499D+00-0.139D+01 RMSDP=3.58D-08 MaxDP=3.18D-07 Cycle 12 Pass 1 IDiag 1: E=-0.151184895796716D+03 Delta-E= -0.000000000001 DIIS: error= 2.76D-08 at cycle 12. Coeff:-0.241D-06 0.128D-05 0.498D-06-0.226D-04-0.291D-04 0.445D-03 Coeff:-0.106D-02 0.371D-03 0.964D-02-0.665D-01 0.398D+00-0.134D+01 RMSDP=8.17D-09 MaxDP=5.56D-08 SCF Done: E(RHF) = -114.119213835 A.U. after 12 cycles Convg = 0.8174D-08 -V/T = 2.0023 S**2 = 0.0000 KE= 1.138626250147D+02 PE=-3.374092464330D+02 EE= 7.236172562160D+01 Leave Link 502 at Wed Aug 3 20:05:15 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Aug 3 20:05:15 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Aug 3 20:05:16 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. 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 Wed Aug 3 20:05:16 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001392964 -0.011621505 0.004513019 2 1 -0.002423683 0.007606041 0.000533631 3 1 -0.000641168 -0.003499108 -0.001215456 4 8 0.008280897 0.019202008 -0.014437419 5 1 -0.003823082 -0.011687435 0.010606225 ------------------------------------------------------------------- Cartesian Forces: Max 0.019202008 RMS 0.008736680 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000534( 1) 3 H 1 0.000052( 2) 2 0.002803( 5) 4 O 1 -0.002768( 3) 2 0.000612( 6) 3 -0.006188( 8) 0 5 H 4 -0.007336( 4) 1 0.008980( 7) 2 -0.019683( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019683360 RMS 0.008002504 Leave Link 716 at Wed Aug 3 20:05:16 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.12D+00 RLast= 3.14D-01 DXMaxT set to 4.24D-01 The second derivative matrix: A1 A2 A3 R1 R2 A1 0.32001 A2 0.15984 0.31998 A3 -0.00207 -0.00029 0.15542 R1 -0.00220 0.00022 0.00173 0.48564 R2 -0.00219 0.00024 0.00207 0.00907 0.48626 R3 -0.00128 0.00031 0.00327 0.00745 0.00762 R4 0.00072 0.00035 0.00468 0.00262 0.00248 D1 0.00206 0.00013 0.00254 -0.00384 -0.00416 D2 -0.00002 0.00038 0.00480 0.00506 0.00503 R3 R4 D1 D2 R3 1.05393 R4 0.00072 0.47415 D1 -0.00447 -0.00394 0.07659 D2 0.00293 -0.00169 0.03861 0.08675 Eigenvalues --- 0.07634 0.15512 0.16045 0.47344 0.47688 Eigenvalues --- 0.47981 0.49578 1.054171000.00000 RFO step: Lambda=-1.26700718D-03. Quartic linear search produced a step of 0.07626. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) A1 2.09393 0.00280 -0.00004 0.01200 0.01196 2.10589 A2 2.10591 0.00061 0.00088 -0.00458 -0.00371 2.10220 A3 2.23916 0.00898 0.01104 0.05452 0.06556 2.30472 R1 2.04241 0.00053 0.01164 -0.00999 0.00165 2.04406 R2 2.04141 0.00005 0.01157 -0.01109 0.00048 2.04189 R3 2.35605 -0.00277 0.00674 -0.00970 -0.00296 2.35309 R4 1.83875 -0.00734 -0.00389 -0.01402 -0.01791 1.82084 D1 2.99782 -0.00619 -0.01096 -0.08260 -0.09356 2.90426 D2 1.39626 -0.01968 0.00000 0.00000 0.00000 1.39626 Item Value Threshold Converged? Maximum Force 0.008980 0.000450 NO RMS Force 0.004860 0.000300 NO Maximum Displacement 0.093564 0.001800 NO RMS Displacement 0.038789 0.001200 NO Predicted change in Energy=-7.360023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 3 20:05:16 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.081672( 1) 3 3 H 1 1.080520( 2) 2 120.658( 5) 4 4 O 1 1.245202( 3) 2 120.447( 6) 3 166.402( 8) 0 5 5 H 4 0.963549( 4) 1 132.051( 7) 2 80.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081672 3 1 0 0.929487 0.000000 -0.550977 4 8 0 -1.043393 -0.252390 -0.630998 5 1 0 -1.811030 0.286861 -0.850927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081672 0.000000 3 H 1.080520 1.878694 0.000000 4 O 1.245202 2.021289 1.990568 0.000000 5 H 2.021434 2.664030 2.771767 0.963549 0.000000 Interatomic angles: H2-C1-H3=120.6584 H2-C1-O4=120.4471 H3-C1-O4=117.5427 C1-O4-H5=132.0507 Stoichiometry CH3O(1+) Framework group C1[X(CH3O)] Deg. of freedom 9 Full point group C1 NOp 1 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 -0.634334 0.013361 0.047342 2 1 0 -1.161467 0.951135 -0.065470 3 1 0 -1.173619 -0.922711 0.068866 4 8 0 0.601399 -0.037245 -0.097330 5 1 0 1.329899 0.189373 0.491193 --------------------------------------------------------------------- Rotational constants (GHZ): 227.5217616 32.5247335 29.7847441 Isotopes: C-12,H-1,H-1,O-16,H-1 Leave Link 202 at Wed Aug 3 20:05:16 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 68 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 37.1291466384 Hartrees. Leave Link 301 at Wed Aug 3 20:05:16 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Aug 3 20:05:17 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 3 20:05:17 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Aug 3 20:05:17 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 659325. IEnd= 7200 IEndB= 7200 NGot= 30000000 MDV= 29774608 LenX= 29774608 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=-0.151248213070074D+03 DIIS: error= 3.14D-03 at cycle 1. T= 141. Gap= 0.572 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.88D-04 MaxDP=5.33D-03 Cycle 2 Pass 1 IDiag 1: E=-0.151248984622194D+03 Delta-E= -0.000771552120 DIIS: error= 9.99D-04 at cycle 2. Coeff: 0.798D-01-0.108D+01 RMSDP=2.09D-04 MaxDP=1.71D-03 Cycle 3 Pass 1 IDiag 1: E=-0.151249070644465D+03 Delta-E= -0.000086022271 DIIS: error= 7.66D-04 at cycle 3. Coeff: 0.855D-01-0.261D+00-0.824D+00 RMSDP=8.82D-05 MaxDP=6.86D-04 Cycle 4 Pass 1 IDiag 1: E=-0.151249087959963D+03 Delta-E= -0.000017315498 DIIS: error= 2.62D-04 at cycle 4. Coeff:-0.132D-03 0.125D+00 0.710D-02-0.113D+01 RMSDP=5.52D-05 MaxDP=3.68D-04 Cycle 5 Pass 1 IDiag 1: E=-0.151249092526647D+03 Delta-E= -0.000004566684 DIIS: error= 9.11D-05 at cycle 5. Coeff:-0.749D-02-0.181D-01 0.145D+00 0.199D+00-0.132D+01 RMSDP=2.53D-05 MaxDP=1.53D-04 Cycle 6 Pass 1 IDiag 1: E=-0.151249093269693D+03 Delta-E= -0.000000743046 DIIS: error= 2.32D-05 at cycle 6. Coeff: 0.255D-02-0.733D-02-0.316D-01 0.164D-01 0.434D+00-0.141D+01 RMSDP=9.23D-06 MaxDP=7.12D-05 Cycle 7 Pass 1 IDiag 1: E=-0.151249093358844D+03 Delta-E= -0.000000089151 DIIS: error= 1.10D-05 at cycle 7. Coeff: 0.296D-03 0.337D-02-0.974D-02-0.306D-01 0.702D-01 0.244D+00 Coeff:-0.128D+01 RMSDP=3.36D-06 MaxDP=3.11D-05 Cycle 8 Pass 1 IDiag 1: E=-0.151249093371637D+03 Delta-E= -0.000000012793 DIIS: error= 5.29D-06 at cycle 8. Coeff:-0.515D-03 0.871D-03 0.685D-02 0.373D-02-0.829D-01 0.172D+00 Coeff: 0.332D+00-0.143D+01 RMSDP=1.90D-06 MaxDP=1.85D-05 Cycle 9 Pass 1 IDiag 1: E=-0.151249093374749D+03 Delta-E= -0.000000003113 DIIS: error= 1.77D-06 at cycle 9. Coeff: 0.103D-03-0.644D-03-0.118D-02 0.394D-02 0.158D-01-0.995D-01 Coeff: 0.113D+00 0.490D+00-0.152D+01 RMSDP=7.97D-07 MaxDP=7.68D-06 Cycle 10 Pass 1 IDiag 1: E=-0.151249093375141D+03 Delta-E= -0.000000000392 DIIS: error= 2.35D-07 at cycle 10. Coeff:-0.486D-05 0.118D-03 0.815D-04-0.107D-02-0.141D-02 0.224D-01 Coeff:-0.528D-01-0.781D-01 0.499D+00-0.139D+01 RMSDP=1.31D-07 MaxDP=1.02D-06 Cycle 11 Pass 1 IDiag 1: E=-0.151249093375151D+03 Delta-E= -0.000000000009 DIIS: error= 3.57D-08 at cycle 11. Coeff:-0.315D-06-0.288D-04 0.357D-04 0.239D-03-0.350D-03-0.275D-02 Coeff: 0.121D-01 0.219D-02-0.838D-01 0.381D+00-0.131D+01 RMSDP=1.88D-08 MaxDP=1.61D-07 Cycle 12 Pass 1 IDiag 1: E=-0.151249093375151D+03 Delta-E= 0.000000000000 DIIS: error= 5.84D-09 at cycle 12. Coeff: 0.327D-06 0.190D-05-0.953D-05-0.112D-04 0.114D-03-0.161D-03 Coeff:-0.772D-03 0.167D-02 0.296D-02-0.412D-01 0.320D+00-0.128D+01 RMSDP=3.45D-09 MaxDP=3.41D-08 SCF Done: E(RHF) = -114.119946737 A.U. after 12 cycles Convg = 0.3445D-08 -V/T = 2.0022 S**2 = 0.0000 KE= 1.138699616113D+02 PE=-3.375308443318D+02 EE= 7.241178934542D+01 Leave Link 502 at Wed Aug 3 20:05:18 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Aug 3 20:05:18 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Aug 3 20:05:18 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. 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 Wed Aug 3 20:05:19 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002904490 -0.023565400 0.003132578 2 1 -0.002595793 0.012109414 -0.000216957 3 1 -0.000120056 0.000880720 0.000714395 4 8 0.014016272 0.016137159 -0.015215061 5 1 -0.008395933 -0.005561893 0.011585046 ------------------------------------------------------------------- Cartesian Forces: Max 0.023565400 RMS 0.010495403 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000217( 1) 3 H 1 -0.000468( 2) 2 -0.001130( 5) 4 O 1 -0.005013( 3) 2 -0.000651( 6) 3 0.001547( 8) 0 5 H 4 0.000932( 4) 1 0.004090( 7) 2 -0.020493( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020492985 RMS 0.007203780 Leave Link 716 at Wed Aug 3 20:05:19 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 9.96D-01 RLast= 1.16D-01 DXMaxT set to 4.24D-01 The second derivative matrix: A1 A2 A3 R1 R2 A1 0.32096 A2 0.15993 0.31985 A3 -0.00152 0.00161 0.12769 R1 -0.00239 0.00051 -0.00207 0.48674 R2 -0.00231 0.00050 -0.00069 0.01043 0.48785 R3 0.00056 -0.00003 0.01622 0.01153 0.01158 R4 -0.00024 0.00008 0.00826 0.00374 0.00338 D1 -0.00207 -0.00185 0.01787 -0.00362 -0.00498 D2 0.00167 0.00012 0.01742 0.00880 0.00858 R3 R4 D1 D2 R3 1.05689 R4 -0.00274 0.47423 D1 -0.02361 -0.00196 0.08520 D2 0.00454 -0.00540 0.02204 0.08675 Eigenvalues --- 0.07777 0.13378 0.16063 0.47331 0.47689 Eigenvalues --- 0.48019 0.49862 1.058231000.00000 RFO step: Lambda=-1.76126179D-04. Quartic linear search produced a step of 0.08557. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) A1 2.10589 -0.00113 0.00102 -0.00418 -0.00315 2.10273 A2 2.10220 -0.00065 -0.00032 -0.00030 -0.00062 2.10158 A3 2.30472 0.00409 0.00561 0.02620 0.03181 2.33653 R1 2.04406 -0.00022 0.00014 -0.00024 -0.00009 2.04397 R2 2.04189 -0.00047 0.00004 -0.00074 -0.00069 2.04119 R3 2.35309 -0.00501 -0.00025 -0.00487 -0.00513 2.34796 R4 1.82084 0.00093 -0.00153 0.00307 0.00154 1.82238 D1 2.90426 0.00155 -0.00801 0.01933 0.01132 2.91558 D2 1.39626 -0.02049 0.00000 0.00000 0.00000 1.39626 Item Value Threshold Converged? Maximum Force 0.005013 0.000450 NO RMS Force 0.002426 0.000300 NO Maximum Displacement 0.031809 0.001800 NO RMS Displacement 0.011448 0.001200 NO Predicted change in Energy=-9.246959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 3 20:05:19 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.081622( 1) 3 3 H 1 1.080152( 2) 2 120.478( 5) 4 4 O 1 1.242489( 3) 2 120.412( 6) 3 167.050( 8) 0 5 5 H 4 0.964362( 4) 1 133.873( 7) 2 80.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081622 3 1 0 0.930904 0.000000 -0.547857 4 8 0 -1.044283 -0.240126 -0.628961 5 1 0 -1.819004 0.284220 -0.863186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081622 0.000000 3 H 1.080152 1.876642 0.000000 4 O 1.242489 2.018485 1.991381 0.000000 5 H 2.033383 2.678028 2.782482 0.964362 0.000000 Interatomic angles: H2-C1-H3=120.4777 H2-C1-O4=120.4117 H3-C1-O4=117.8782 C1-O4-H5=133.8733 Stoichiometry CH3O(1+) Framework group C1[X(CH3O)] Deg. of freedom 9 Full point group C1 NOp 1 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 -0.634044 0.012600 0.046113 2 1 0 -1.160893 0.951539 -0.057471 3 1 0 -1.176928 -0.921016 0.065254 4 8 0 0.599457 -0.035391 -0.095136 5 1 0 1.346430 0.177002 0.476629 --------------------------------------------------------------------- Rotational constants (GHZ): 230.7303780 32.5532813 29.7854745 Isotopes: C-12,H-1,H-1,O-16,H-1 Leave Link 202 at Wed Aug 3 20:05:19 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 68 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 37.1624620543 Hartrees. Leave Link 301 at Wed Aug 3 20:05:19 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Aug 3 20:05:20 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 3 20:05:20 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Aug 3 20:05:20 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 659325. IEnd= 7200 IEndB= 7200 NGot= 30000000 MDV= 29774608 LenX= 29774608 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=-0.151282448730101D+03 DIIS: error= 1.17D-03 at cycle 1. RMSDP=2.23D-04 MaxDP=1.94D-03 Cycle 2 Pass 1 IDiag 1: E=-0.151282544229652D+03 Delta-E= -0.000095499551 DIIS: error= 2.56D-04 at cycle 2. Coeff: 0.203D+00-0.120D+01 RMSDP=8.98D-05 MaxDP=6.20D-04 Cycle 3 Pass 1 IDiag 1: E=-0.151282556304314D+03 Delta-E= -0.000012074662 DIIS: error= 1.41D-04 at cycle 3. Coeff: 0.335D-01 0.809D-01-0.111D+01 RMSDP=3.30D-05 MaxDP=2.09D-04 Cycle 4 Pass 1 IDiag 1: E=-0.151282557682340D+03 Delta-E= -0.000001378026 DIIS: error= 7.37D-05 at cycle 4. Coeff:-0.131D-01 0.133D+00-0.164D+00-0.957D+00 RMSDP=1.22D-05 MaxDP=1.10D-04 Cycle 5 Pass 1 IDiag 1: E=-0.151282557884141D+03 Delta-E= -0.000000201801 DIIS: error= 2.91D-05 at cycle 5. Coeff:-0.493D-02-0.107D-01 0.189D+00-0.154D+00-0.102D+01 RMSDP=4.94D-06 MaxDP=3.85D-05 Cycle 6 Pass 1 IDiag 1: E=-0.151282557915216D+03 Delta-E= -0.000000031075 DIIS: error= 5.08D-06 at cycle 6. Coeff: 0.255D-02-0.539D-02-0.463D-01 0.786D-01 0.448D+00-0.148D+01 RMSDP=1.86D-06 MaxDP=1.83D-05 Cycle 7 Pass 1 IDiag 1: E=-0.151282557919110D+03 Delta-E= -0.000000003894 DIIS: error= 2.08D-06 at cycle 7. Coeff:-0.610D-03 0.335D-02 0.125D-02-0.246D-01-0.586D-01 0.521D+00 Coeff:-0.144D+01 RMSDP=7.25D-07 MaxDP=6.43D-06 Cycle 8 Pass 1 IDiag 1: E=-0.151282557919626D+03 Delta-E= -0.000000000516 DIIS: error= 1.02D-06 at cycle 8. Coeff: 0.552D-04-0.921D-03 0.224D-02 0.590D-02-0.465D-02-0.136D+00 Coeff: 0.761D+00-0.163D+01 RMSDP=3.36D-07 MaxDP=3.53D-06 Cycle 9 Pass 1 IDiag 1: E=-0.151282557919719D+03 Delta-E= -0.000000000093 DIIS: error= 3.32D-07 at cycle 9. Coeff: 0.555D-04-0.219D-06-0.153D-02 0.174D-02 0.109D-01-0.233D-01 Coeff:-0.114D+00 0.732D+00-0.161D+01 RMSDP=1.35D-07 MaxDP=1.34D-06 Cycle 10 Pass 1 IDiag 1: E=-0.151282557919731D+03 Delta-E= -0.000000000012 DIIS: error= 4.68D-08 at cycle 10. Coeff:-0.111D-04 0.692D-04 0.469D-04-0.590D-03-0.125D-02 0.157D-01 Coeff:-0.523D-01 0.442D-01 0.207D+00-0.121D+01 RMSDP=2.35D-08 MaxDP=2.04D-07 Cycle 11 Pass 1 IDiag 1: E=-0.151282557919731D+03 Delta-E= 0.000000000000 DIIS: error= 1.73D-08 at cycle 11. Coeff:-0.669D-05 0.681D-06 0.156D-03-0.162D-03-0.132D-02 0.230D-02 Coeff: 0.113D-01-0.676D-01 0.140D+00 0.344D-01-0.112D+01 RMSDP=4.92D-09 MaxDP=3.55D-08 SCF Done: E(RHF) = -114.120095865 A.U. after 11 cycles Convg = 0.4917D-08 -V/T = 2.0022 S**2 = 0.0000 KE= 1.138696269771D+02 PE=-3.375965506249D+02 EE= 7.244436572803D+01 Leave Link 502 at Wed Aug 3 20:05:21 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Aug 3 20:05:21 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Aug 3 20:05:21 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. 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 Wed Aug 3 20:05:22 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002808752 -0.021293765 0.004691164 2 1 -0.002502200 0.011269748 -0.000212805 3 1 -0.000236822 0.000678023 -0.000031180 4 8 0.012346606 0.014808046 -0.016178688 5 1 -0.006798832 -0.005462052 0.011731509 ------------------------------------------------------------------- Cartesian Forces: Max 0.021293765 RMS 0.009880297 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000213( 1) 3 H 1 -0.000188( 2) 2 0.000300( 5) 4 O 1 -0.004218( 3) 2 0.000313( 6) 3 0.001193( 8) 0 5 H 4 -0.000357( 4) 1 0.002728( 7) 2 -0.019097( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019097101 RMS 0.006597539 Leave Link 716 at Wed Aug 3 20:05:22 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.61D+00 RLast= 3.43D-02 DXMaxT set to 4.24D-01 The second derivative matrix: A1 A2 A3 R1 R2 A1 0.32174 A2 0.16028 0.31996 A3 -0.00244 -0.00192 0.04906 R1 -0.00348 0.00014 0.00119 0.48817 R2 -0.00330 0.00020 0.00309 0.01177 0.48912 R3 -0.00315 -0.00133 0.09387 0.01279 0.01153 R4 -0.00065 0.00009 0.01224 0.00475 0.00429 D1 -0.00168 -0.00223 -0.01000 -0.00362 -0.00476 D2 0.00437 0.00063 -0.01359 0.00753 0.00787 R3 R4 D1 D2 R3 1.03813 R4 -0.00339 0.47402 D1 -0.01748 -0.00119 0.08135 D2 0.00845 -0.00610 0.01434 0.08675 Eigenvalues --- 0.03824 0.08250 0.16053 0.47276 0.47690 Eigenvalues --- 0.48070 0.50201 1.047901000.00000 RFO step: Lambda=-6.27840732D-05. Quartic linear search produced a step of 2.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) A1 2.10273 0.00030 -0.00631 0.00849 0.00218 2.10491 A2 2.10158 0.00031 -0.00124 0.00283 0.00160 2.10318 A3 2.33653 0.00273 0.06362 0.00770 0.07132 2.40785 R1 2.04397 -0.00021 -0.00019 -0.00021 -0.00040 2.04357 R2 2.04119 -0.00019 -0.00139 0.00096 -0.00043 2.04077 R3 2.34796 -0.00422 -0.01025 -0.00311 -0.01336 2.33460 R4 1.82238 -0.00036 0.00307 -0.00640 -0.00333 1.81905 D1 2.91558 0.00119 0.02264 0.00608 0.02872 2.94430 D2 1.39626 -0.01910 0.00000 0.00000 0.00000 1.39626 Item Value Threshold Converged? Maximum Force 0.004218 0.000450 NO RMS Force 0.001839 0.000300 NO Maximum Displacement 0.071321 0.001800 NO RMS Displacement 0.026053 0.001200 NO Predicted change in Energy=-1.487345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 3 20:05:22 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.081410( 1) 3 3 H 1 1.079927( 2) 2 120.603( 5) 4 4 O 1 1.235417( 3) 2 120.503( 6) 3 168.696( 8) 0 5 5 H 4 0.962601( 4) 1 137.960( 7) 2 80.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081410 3 1 0 0.929514 0.000000 -0.549769 4 8 0 -1.043786 -0.208645 -0.627083 5 1 0 -1.827941 0.281982 -0.893513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081410 0.000000 3 H 1.079927 1.877429 0.000000 4 O 1.235417 2.012950 1.985805 0.000000 5 H 2.054081 2.705772 2.793068 0.962601 0.000000 Interatomic angles: H2-C1-H3=120.6025 H2-C1-O4=120.5033 H3-C1-O4=117.9569 C1-O4-H5=137.9597 Stoichiometry CH3O(1+) Framework group C1[X(CH3O)] Deg. of freedom 9 Full point group C1 NOp 1 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 -0.633107 0.011003 0.042353 2 1 0 -1.162648 0.950361 -0.039128 3 1 0 -1.172339 -0.924533 0.057903 4 8 0 0.594580 -0.030249 -0.089315 5 1 0 1.376984 0.150147 0.441629 --------------------------------------------------------------------- Rotational constants (GHZ): 237.3515509 32.7315638 29.8592347 Isotopes: C-12,H-1,H-1,O-16,H-1 Leave Link 202 at Wed Aug 3 20:05:22 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 68 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 37.2818515884 Hartrees. Leave Link 301 at Wed Aug 3 20:05:22 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Aug 3 20:05:23 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 3 20:05:23 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Aug 3 20:05:23 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 659325. IEnd= 7200 IEndB= 7200 NGot= 30000000 MDV= 29774608 LenX= 29774608 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=-0.151401551135868D+03 DIIS: error= 2.52D-03 at cycle 1. T= 10. Gap= 0.577 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.09D-04 MaxDP=4.17D-03 Cycle 2 Pass 1 IDiag 1: E=-0.151402046500648D+03 Delta-E= -0.000495364780 DIIS: error= 6.31D-04 at cycle 2. Coeff: 0.198D+00-0.120D+01 RMSDP=2.09D-04 MaxDP=1.36D-03 Cycle 3 Pass 1 IDiag 1: E=-0.151402110664714D+03 Delta-E= -0.000064164067 DIIS: error= 4.37D-04 at cycle 3. Coeff: 0.738D-01-0.151D+00-0.923D+00 RMSDP=6.94D-05 MaxDP=5.11D-04 Cycle 4 Pass 1 IDiag 1: E=-0.151402118190596D+03 Delta-E= -0.000007525882 DIIS: error= 2.00D-04 at cycle 4. Coeff:-0.155D-01 0.164D+00-0.118D+00-0.103D+01 RMSDP=3.78D-05 MaxDP=2.70D-04 Cycle 5 Pass 1 IDiag 1: E=-0.151402119878359D+03 Delta-E= -0.000001687763 DIIS: error= 5.91D-05 at cycle 5. Coeff:-0.449D-02-0.117D-01 0.142D+00 0.343D-01-0.116D+01 RMSDP=1.16D-05 MaxDP=8.59D-05 Cycle 6 Pass 1 IDiag 1: E=-0.151402120037298D+03 Delta-E= -0.000000158939 DIIS: error= 1.16D-05 at cycle 6. Coeff: 0.206D-02-0.564D-02-0.251D-01 0.160D-01 0.396D+00-0.138D+01 RMSDP=3.68D-06 MaxDP=3.71D-05 Cycle 7 Pass 1 IDiag 1: E=-0.151402120053690D+03 Delta-E= -0.000000016391 DIIS: error= 4.14D-06 at cycle 7. Coeff:-0.766D-04 0.252D-02-0.571D-02-0.136D-01 0.418D-01 0.273D+00 Coeff:-0.130D+01 RMSDP=1.49D-06 MaxDP=1.16D-05 Cycle 8 Pass 1 IDiag 1: E=-0.151402120056046D+03 Delta-E= -0.000000002356 DIIS: error= 2.33D-06 at cycle 8. Coeff:-0.270D-03 0.501D-03 0.334D-02-0.135D-02-0.511D-01 0.113D+00 Coeff: 0.220D+00-0.128D+01 RMSDP=6.31D-07 MaxDP=6.57D-06 Cycle 9 Pass 1 IDiag 1: E=-0.151402120056483D+03 Delta-E= -0.000000000437 DIIS: error= 1.06D-06 at cycle 9. Coeff: 0.118D-03-0.550D-03-0.751D-03 0.340D-02 0.163D-01-0.101D+00 Coeff: 0.159D+00 0.534D+00-0.161D+01 RMSDP=3.98D-07 MaxDP=4.04D-06 Cycle 10 Pass 1 IDiag 1: E=-0.151402120056592D+03 Delta-E= -0.000000000109 DIIS: error= 2.26D-07 at cycle 10. Coeff:-0.955D-05 0.126D-03-0.179D-03-0.748D-03 0.344D-03 0.179D-01 Coeff:-0.781D-01 0.298D-02 0.476D+00-0.142D+01 RMSDP=1.02D-07 MaxDP=9.29D-07 Cycle 11 Pass 1 IDiag 1: E=-0.151402120056599D+03 Delta-E= -0.000000000007 DIIS: error= 4.44D-08 at cycle 11. Coeff:-0.559D-05-0.240D-05 0.106D-03 0.512D-04-0.140D-02 0.199D-02 Coeff: 0.113D-01-0.354D-01-0.316D-01 0.392D+00-0.134D+01 RMSDP=1.52D-08 MaxDP=1.05D-07 Cycle 12 Pass 1 IDiag 1: E=-0.151402120056599D+03 Delta-E= 0.000000000000 DIIS: error= 1.20D-08 at cycle 12. Coeff: 0.151D-05-0.180D-05-0.308D-04 0.246D-04 0.397D-03-0.138D-02 Coeff:-0.310D-03 0.130D-01-0.153D-01-0.613D-01 0.512D+00-0.145D+01 RMSDP=3.61D-09 MaxDP=2.92D-08 SCF Done: E(RHF) = -114.120268468 A.U. after 12 cycles Convg = 0.3605D-08 -V/T = 2.0021 S**2 = 0.0000 KE= 1.138804386540D+02 PE=-3.378343644755D+02 EE= 7.255180576496D+01 Leave Link 502 at Wed Aug 3 20:05:23 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Aug 3 20:05:24 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Aug 3 20:05:24 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. 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 Wed Aug 3 20:05:25 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316114 -0.016051462 0.006202374 2 1 -0.002125673 0.009187934 -0.000192163 3 1 0.000051235 0.000284170 0.000107461 4 8 0.009003811 0.010226435 -0.017020372 5 1 -0.006613260 -0.003647077 0.010902701 ------------------------------------------------------------------- Cartesian Forces: Max 0.017020372 RMS 0.008312778 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000192( 1) 3 H 1 -0.000011( 2) 2 -0.000242( 5) 4 O 1 -0.000026( 3) 2 -0.000874( 6) 3 0.000499( 8) 0 5 H 4 0.000511( 4) 1 0.000788( 7) 2 -0.016135( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016135425 RMS 0.005399005 Leave Link 716 at Wed Aug 3 20:05:25 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 Trust test= 1.16D+00 RLast= 7.82D-02 DXMaxT set to 4.24D-01 The second derivative matrix: A1 A2 A3 R1 R2 A1 0.32180 A2 0.16039 0.32003 A3 -0.00481 0.00275 0.05665 R1 -0.00396 0.00045 0.00442 0.48874 R2 -0.00383 0.00045 0.00378 0.01223 0.48949 R3 -0.00252 -0.00191 0.12466 0.00871 0.00764 R4 -0.00060 -0.00027 0.01072 0.00519 0.00490 D1 -0.00248 -0.00210 -0.01925 -0.00159 -0.00314 D2 0.00421 0.00039 -0.03449 0.00779 0.00823 R3 R4 D1 D2 R3 1.02206 R4 -0.00312 0.47401 D1 -0.00300 -0.00130 0.07441 D2 0.01232 -0.00548 0.00678 0.08675 Eigenvalues --- 0.03204 0.08254 0.16070 0.47241 0.47690 Eigenvalues --- 0.48080 0.50357 1.038231000.00000 RFO step: Lambda=-1.10304228D-05. Quartic linear search produced a step of 0.37050. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) A1 2.10491 -0.00024 0.00081 0.00103 0.00184 2.10675 A2 2.10318 -0.00087 0.00059 -0.00460 -0.00401 2.09917 A3 2.40785 0.00079 0.02642 0.00363 0.03005 2.43790 R1 2.04357 -0.00019 -0.00015 -0.00042 -0.00057 2.04300 R2 2.04077 -0.00001 -0.00016 0.00011 -0.00005 2.04071 R3 2.33460 -0.00003 -0.00495 0.00104 -0.00391 2.33069 R4 1.81905 0.00051 -0.00123 0.00168 0.00045 1.81950 D1 2.94430 0.00050 0.01064 0.00507 0.01571 2.96001 D2 1.39626 -0.01614 0.00000 0.00000 0.00000 1.39626 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.030050 0.001800 NO RMS Displacement 0.011475 0.001200 NO Predicted change in Energy=-2.063602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 3 20:05:25 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.081107( 1) 3 3 H 1 1.079899( 2) 2 120.708( 5) 4 4 O 1 1.233346( 3) 2 120.273( 6) 3 169.596( 8) 0 5 5 H 4 0.962838( 4) 1 139.681( 7) 2 80.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081107 3 1 0 0.928476 0.000000 -0.551465 4 8 0 -1.047641 -0.192352 -0.621764 5 1 0 -1.835663 0.286745 -0.898428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079899 1.878127 0.000000 4 O 1.233346 2.008563 1.986700 0.000000 5 H 2.063748 2.714856 2.800548 0.962838 0.000000 Interatomic angles: H2-C1-H3=120.7081 H2-C1-O4=120.2735 H3-C1-O4=118.2216 C1-O4-H5=139.6814 Stoichiometry CH3O(1+) Framework group C1[X(CH3O)] Deg. of freedom 9 Full point group C1 NOp 1 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 -0.633241 0.010216 0.040317 2 1 0 -1.159168 0.952068 -0.031160 3 1 0 -1.174734 -0.923982 0.055745 4 8 0 0.592936 -0.028425 -0.086728 5 1 0 1.389860 0.138018 0.427339 --------------------------------------------------------------------- Rotational constants (GHZ): 240.0095400 32.7689273 29.8585813 Isotopes: C-12,H-1,H-1,O-16,H-1 Leave Link 202 at Wed Aug 3 20:05:25 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 68 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 37.3113140780 Hartrees. Leave Link 301 at Wed Aug 3 20:05:25 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Aug 3 20:05:26 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 3 20:05:26 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Aug 3 20:05:26 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 659325. IEnd= 7200 IEndB= 7200 NGot= 30000000 MDV= 29774608 LenX= 29774608 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=-0.151431500962414D+03 DIIS: error= 1.13D-03 at cycle 1. RMSDP=2.12D-04 MaxDP=1.90D-03 Cycle 2 Pass 1 IDiag 1: E=-0.151431587233959D+03 Delta-E= -0.000086271545 DIIS: error= 2.52D-04 at cycle 2. Coeff: 0.210D+00-0.121D+01 RMSDP=8.91D-05 MaxDP=6.29D-04 Cycle 3 Pass 1 IDiag 1: E=-0.151431598481887D+03 Delta-E= -0.000011247928 DIIS: error= 1.31D-04 at cycle 3. Coeff: 0.235D-01 0.140D+00-0.116D+01 RMSDP=3.40D-05 MaxDP=2.23D-04 Cycle 4 Pass 1 IDiag 1: E=-0.151431599750431D+03 Delta-E= -0.000001268544 DIIS: error= 6.90D-05 at cycle 4. Coeff:-0.143D-01 0.140D+00-0.191D+00-0.935D+00 RMSDP=1.12D-05 MaxDP=1.04D-04 Cycle 5 Pass 1 IDiag 1: E=-0.151431599902901D+03 Delta-E= -0.000000152470 DIIS: error= 2.57D-05 at cycle 5. Coeff:-0.353D-02-0.157D-01 0.176D+00-0.157D+00-0.100D+01 RMSDP=4.14D-06 MaxDP=3.41D-05 Cycle 6 Pass 1 IDiag 1: E=-0.151431599923185D+03 Delta-E= -0.000000020284 DIIS: error= 4.92D-06 at cycle 6. Coeff: 0.182D-02-0.427D-02-0.300D-01 0.660D-01 0.361D+00-0.139D+01 RMSDP=1.30D-06 MaxDP=1.55D-05 Cycle 7 Pass 1 IDiag 1: E=-0.151431599925096D+03 Delta-E= -0.000000001911 DIIS: error= 9.50D-07 at cycle 7. Coeff:-0.323D-03 0.264D-02-0.367D-02-0.162D-01-0.965D-02 0.384D+00 Coeff:-0.136D+01 RMSDP=4.34D-07 MaxDP=3.98D-06 Cycle 8 Pass 1 IDiag 1: E=-0.151431599925280D+03 Delta-E= -0.000000000184 DIIS: error= 5.52D-07 at cycle 8. Coeff:-0.276D-05-0.499D-03 0.222D-02 0.115D-02-0.127D-01-0.560D-01 Coeff: 0.475D+00-0.141D+01 RMSDP=1.54D-07 MaxDP=1.55D-06 Cycle 9 Pass 1 IDiag 1: E=-0.151431599925306D+03 Delta-E= -0.000000000026 DIIS: error= 2.51D-07 at cycle 9. Coeff: 0.510D-04-0.166D-03-0.531D-03 0.250D-02 0.844D-02-0.426D-01 Coeff: 0.435D-01 0.483D+00-0.149D+01 RMSDP=8.31D-08 MaxDP=8.26D-07 Cycle 10 Pass 1 IDiag 1: E=-0.151431599925312D+03 Delta-E= -0.000000000006 DIIS: error= 8.06D-08 at cycle 10. Coeff:-0.112D-04 0.135D-03-0.371D-03-0.603D-03 0.702D-03 0.174D-01 Coeff:-0.101D+00 0.204D+00 0.210D+00-0.133D+01 RMSDP=3.26D-08 MaxDP=3.13D-07 Cycle 11 Pass 1 IDiag 1: E=-0.151431599925312D+03 Delta-E= -0.000000000001 DIIS: error= 1.56D-08 at cycle 11. Coeff:-0.357D-05-0.118D-04 0.146D-03-0.888D-04-0.119D-02 0.120D-02 Coeff: 0.169D-01-0.931D-01 0.973D-01 0.308D+00-0.133D+01 RMSDP=7.32D-09 MaxDP=5.87D-08 SCF Done: E(RHF) = -114.120285847 A.U. after 11 cycles Convg = 0.7320D-08 -V/T = 2.0021 S**2 = 0.0000 KE= 1.138803708215D+02 PE=-3.378924622019D+02 EE= 7.258049145514D+01 Leave Link 502 at Wed Aug 3 20:05:26 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Aug 3 20:05:27 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Aug 3 20:05:27 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. 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 Wed Aug 3 20:05:28 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000864806 -0.013694957 0.006844332 2 1 -0.001482514 0.008194566 -0.000037284 3 1 -0.000107350 -0.000032452 -0.000139572 4 8 0.008095189 0.008898281 -0.017282398 5 1 -0.005640519 -0.003365437 0.010614922 ------------------------------------------------------------------- Cartesian Forces: Max 0.017282398 RMS 0.007762035 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000037( 1) 3 H 1 -0.000021( 2) 2 0.000357( 5) 4 O 1 0.000413( 3) 2 0.000401( 6) 3 -0.000057( 8) 0 5 H 4 -0.000108( 4) 1 0.000133( 7) 2 -0.014695( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014694895 RMS 0.004903895 Leave Link 716 at Wed Aug 3 20:05:28 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 Trust test= 8.42D-01 RLast= 3.44D-02 DXMaxT set to 4.24D-01 The second derivative matrix: A1 A2 A3 R1 R2 A1 0.32133 A2 0.16062 0.32102 A3 -0.01124 -0.00275 0.04894 R1 -0.00420 0.00003 0.00410 0.48896 R2 -0.00414 0.00005 0.00282 0.01263 0.49005 R3 -0.00226 -0.00142 0.11894 0.00329 0.00245 R4 -0.00052 -0.00016 0.01288 0.00581 0.00546 D1 -0.00525 -0.00364 -0.01894 0.00025 -0.00202 D2 0.00419 0.00101 -0.04045 0.00971 0.01003 R3 R4 D1 D2 R3 1.01525 R4 -0.00076 0.47374 D1 0.00599 -0.00130 0.07069 D2 0.01472 -0.00650 -0.00189 0.08675 Eigenvalues --- 0.02515 0.07905 0.16077 0.47191 0.47690 Eigenvalues --- 0.48130 0.50513 1.029761000.00000 RFO step: Lambda=-1.08888958D-06. Quartic linear search produced a step of 0.01601. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) A1 2.10675 0.00036 0.00003 0.00074 0.00077 2.10752 A2 2.09917 0.00040 -0.00006 0.00096 0.00090 2.10007 A3 2.43790 0.00013 0.00048 0.00246 0.00294 2.44084 R1 2.04300 -0.00004 -0.00001 -0.00008 -0.00009 2.04291 R2 2.04071 -0.00002 0.00000 -0.00005 -0.00005 2.04066 R3 2.33069 0.00041 -0.00006 0.00013 0.00007 2.33075 R4 1.81950 -0.00011 0.00001 -0.00031 -0.00031 1.81919 D1 2.96001 -0.00006 0.00025 -0.00018 0.00007 2.96008 D2 1.39626 -0.01469 0.00000 0.00000 0.00000 1.39626 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000248 0.000300 YES Maximum Displacement 0.002942 0.001800 NO RMS Displacement 0.001063 0.001200 YES Predicted change in Energy=-5.488536D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 3 20:05:28 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.081060( 1) 3 3 H 1 1.079873( 2) 2 120.752( 5) 4 4 O 1 1.233381( 3) 2 120.325( 6) 3 169.600( 8) 0 5 5 H 4 0.962675( 4) 1 139.850( 7) 2 80.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081060 3 1 0 0.928028 0.000000 -0.552168 4 8 0 -1.047136 -0.192180 -0.622738 5 1 0 -1.835728 0.284594 -0.901221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081060 0.000000 3 H 1.079873 1.878475 0.000000 4 O 1.233381 2.009068 1.985746 0.000000 5 H 2.064725 2.716675 2.800211 0.962675 0.000000 Interatomic angles: H2-C1-H3=120.7522 H2-C1-O4=120.3249 H3-C1-O4=118.1282 C1-O4-H5=139.85 Stoichiometry CH3O(1+) Framework group C1[X(CH3O)] Deg. of freedom 9 Full point group C1 NOp 1 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 -0.633402 0.010211 0.040258 2 1 0 -1.160296 0.951496 -0.030840 3 1 0 -1.173174 -0.924961 0.055254 4 8 0 0.592854 -0.028160 -0.086445 5 1 0 1.391049 0.137479 0.425601 --------------------------------------------------------------------- Rotational constants (GHZ): 240.2205457 32.7670240 29.8523822 Isotopes: C-12,H-1,H-1,O-16,H-1 Leave Link 202 at Wed Aug 3 20:05:28 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 68 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 37.3112674832 Hartrees. Leave Link 301 at Wed Aug 3 20:05:28 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Aug 3 20:05:29 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 3 20:05:29 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Aug 3 20:05:29 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 659325. IEnd= 7200 IEndB= 7200 NGot= 30000000 MDV= 29774608 LenX= 29774608 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=-0.151431552686605D+03 DIIS: error= 1.09D-04 at cycle 1. RMSDP=2.07D-05 MaxDP=1.82D-04 Cycle 2 Pass 1 IDiag 1: E=-0.151431553675380D+03 Delta-E= -0.000000988775 DIIS: error= 3.41D-05 at cycle 2. Coeff: 0.193D+00-0.119D+01 RMSDP=8.46D-06 MaxDP=6.04D-05 Cycle 3 Pass 1 IDiag 1: E=-0.151431553794675D+03 Delta-E= -0.000000119296 DIIS: error= 1.85D-05 at cycle 3. Coeff: 0.657D-01-0.914D-01-0.974D+00 RMSDP=3.01D-06 MaxDP=2.29D-05 Cycle 4 Pass 1 IDiag 1: E=-0.151431553807398D+03 Delta-E= -0.000000012723 DIIS: error= 8.51D-06 at cycle 4. Coeff:-0.554D-02 0.110D+00-0.152D+00-0.953D+00 RMSDP=1.31D-06 MaxDP=1.14D-05 Cycle 5 Pass 1 IDiag 1: E=-0.151431553809740D+03 Delta-E= -0.000000002342 DIIS: error= 2.97D-06 at cycle 5. Coeff:-0.657D-02-0.659D-02 0.181D+00-0.283D-01-0.114D+01 RMSDP=5.54D-07 MaxDP=3.76D-06 Cycle 6 Pass 1 IDiag 1: E=-0.151431553810100D+03 Delta-E= -0.000000000360 DIIS: error= 5.35D-07 at cycle 6. Coeff: 0.215D-02-0.874D-02-0.154D-01 0.436D-01 0.299D+00-0.132D+01 RMSDP=1.62D-07 MaxDP=1.72D-06 Cycle 7 Pass 1 IDiag 1: E=-0.151431553810132D+03 Delta-E= -0.000000000031 DIIS: error= 1.17D-07 at cycle 7. Coeff: 0.433D-03 0.984D-03-0.136D-01-0.804D-02 0.926D-01 0.647D-01 Coeff:-0.114D+01 RMSDP=5.16D-08 MaxDP=4.02D-07 Cycle 8 Pass 1 IDiag 1: E=-0.151431553810135D+03 Delta-E= -0.000000000003 DIIS: error= 7.60D-08 at cycle 8. Coeff:-0.309D-03 0.806D-03 0.413D-02-0.431D-02-0.425D-01 0.121D+00 Coeff: 0.222D+00-0.130D+01 RMSDP=2.41D-08 MaxDP=2.08D-07 Cycle 9 Pass 1 IDiag 1: E=-0.151431553810135D+03 Delta-E= -0.000000000001 DIIS: error= 3.95D-08 at cycle 9. Coeff: 0.114D-03-0.438D-03-0.126D-02 0.324D-02 0.150D-01-0.791D-01 Coeff: 0.135D-02 0.782D+00-0.172D+01 RMSDP=1.34D-08 MaxDP=1.36D-07 Cycle 10 Pass 1 IDiag 1: E=-0.151431553810135D+03 Delta-E= 0.000000000000 DIIS: error= 1.18D-08 at cycle 10. Coeff:-0.786D-05 0.981D-04-0.106D-03-0.756D-03-0.900D-04 0.175D-01 Coeff:-0.361D-01-0.160D+00 0.783D+00-0.160D+01 RMSDP=5.00D-09 MaxDP=4.84D-08 SCF Done: E(RHF) = -114.120286327 A.U. after 10 cycles Convg = 0.5003D-08 -V/T = 2.0021 S**2 = 0.0000 KE= 1.138800577422D+02 PE=-3.378922113681D+02 EE= 7.258059981577D+01 Leave Link 502 at Wed Aug 3 20:05:29 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Aug 3 20:05:30 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Aug 3 20:05:30 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. 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 Wed Aug 3 20:05:31 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001034990 -0.013682833 0.006334358 2 1 -0.001551683 0.008148316 -0.000022489 3 1 0.000002113 0.000004942 0.000024085 4 8 0.008314153 0.008772325 -0.016923814 5 1 -0.005729593 -0.003242749 0.010587859 ------------------------------------------------------------------- Cartesian Forces: Max 0.016923814 RMS 0.007681839 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000022( 1) 3 H 1 -0.000010( 2) 2 -0.000044( 5) 4 O 1 0.000143( 3) 2 -0.000158( 6) 3 0.000009( 8) 0 5 H 4 0.000025( 4) 1 0.000014( 7) 2 -0.014625( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014624709 RMS 0.004875459 Leave Link 716 at Wed Aug 3 20:05:31 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 Trust test= 8.74D-01 RLast= 3.19D-03 DXMaxT set to 4.24D-01 The second derivative matrix: A1 A2 A3 R1 R2 A1 0.32431 A2 0.16813 0.33416 A3 -0.00511 0.02057 0.04327 R1 -0.00315 0.00065 0.00740 0.48955 R2 -0.00353 0.00044 0.00432 0.01350 0.49113 R3 -0.00752 -0.00678 0.09533 0.00107 0.00000 R4 -0.00245 -0.00371 0.00956 0.00574 0.00544 D1 -0.00742 -0.00405 -0.01961 0.00098 -0.00193 D2 0.00578 0.00272 -0.03267 0.01128 0.01158 R3 R4 D1 D2 R3 1.01050 R4 0.00254 0.47456 D1 0.00936 -0.00100 0.06951 D2 0.01580 -0.00825 -0.00762 0.08675 Eigenvalues --- 0.02211 0.07802 0.16340 0.47219 0.47688 Eigenvalues --- 0.49696 0.50736 1.020061000.00000 RFO step: Lambda=-8.43153299D-08. Quartic linear search produced a step of -0.10604. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) A1 2.10752 -0.00004 -0.00008 0.00025 0.00017 2.10770 A2 2.10007 -0.00016 -0.00010 -0.00047 -0.00056 2.09951 A3 2.44084 0.00001 -0.00031 0.00078 0.00047 2.44131 R1 2.04291 -0.00002 0.00001 -0.00006 -0.00005 2.04286 R2 2.04066 -0.00001 0.00001 -0.00003 -0.00002 2.04064 R3 2.33075 0.00014 -0.00001 0.00009 0.00009 2.33084 R4 1.81919 0.00002 0.00003 0.00001 0.00004 1.81923 D1 2.96008 0.00001 -0.00001 0.00023 0.00022 2.96031 D2 1.39626 -0.01462 0.00000 0.00000 0.00000 1.39626 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-4.900333D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! A1 120.7522 -DE/DX = 0. ! ! A2 120.3249 -DE/DX = -0.0002 ! ! A3 139.85 -DE/DX = 0. ! ! R1 1.0811 -DE/DX = 0. ! ! R2 1.0799 -DE/DX = 0. ! ! R3 1.2334 -DE/DX = 0.0001 ! ! R4 0.9627 -DE/DX = 0. ! ! D1 169.6003 -DE/DX = 0. ! ! D2 80. -DE/DX = -0.0146 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 3 20:05:31 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.081060( 1) 3 3 H 1 1.079873( 2) 2 120.752( 5) 4 4 O 1 1.233381( 3) 2 120.325( 6) 3 169.600( 8) 0 5 5 H 4 0.962675( 4) 1 139.850( 7) 2 80.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081060 3 1 0 0.928028 0.000000 -0.552168 4 8 0 -1.047136 -0.192180 -0.622738 5 1 0 -1.835728 0.284594 -0.901221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081060 0.000000 3 H 1.079873 1.878475 0.000000 4 O 1.233381 2.009068 1.985746 0.000000 5 H 2.064725 2.716675 2.800211 0.962675 0.000000 Interatomic angles: H2-C1-H3=120.7522 H2-C1-O4=120.3249 H3-C1-O4=118.1282 C1-O4-H5=139.85 Stoichiometry CH3O(1+) Framework group C1[X(CH3O)] Deg. of freedom 9 Full point group C1 NOp 1 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 -0.633402 0.010211 0.040258 2 1 0 -1.160296 0.951496 -0.030840 3 1 0 -1.173174 -0.924961 0.055254 4 8 0 0.592854 -0.028160 -0.086445 5 1 0 1.391049 0.137479 0.425601 --------------------------------------------------------------------- Rotational constants (GHZ): 240.2205457 32.7670240 29.8523822 Isotopes: C-12,H-1,H-1,O-16,H-1 Leave Link 202 at Wed Aug 3 20:05:31 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.92867 -11.68870 -1.77056 -1.26116 -1.06744 Alpha occ. eigenvalues -- -1.01743 -0.90655 -0.78496 Alpha virt. eigenvalues -- -0.20558 -0.02612 0.01656 0.08882 0.13940 Alpha virt. eigenvalues -- 0.45961 0.51251 0.55289 0.55846 0.80896 Alpha virt. eigenvalues -- 0.84604 0.87779 0.90109 0.98281 1.13690 Alpha virt. eigenvalues -- 1.29780 1.44570 1.59195 1.79427 1.81484 Alpha virt. eigenvalues -- 1.95362 2.13147 2.30587 2.59381 2.73803 Alpha virt. eigenvalues -- 2.95473 3.90444 4.15772 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.620254 0.370107 0.372466 0.359010 -0.007194 2 H 0.370107 0.371344 -0.023467 -0.033681 0.000004 3 H 0.372466 -0.023467 0.365674 -0.035436 0.001039 4 O 0.359010 -0.033681 -0.035436 7.996252 0.240096 5 H -0.007194 0.000004 0.001039 0.240096 0.160589 Total atomic charges: 1 1 C 0.285358 2 H 0.315692 3 H 0.319725 4 O -0.526240 5 H 0.605465 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.920775 2 H 0.000000 3 H 0.000000 4 O 0.079225 5 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 59.1924 Charge= 1.0000 electrons Dipole moment (Debye): X= -0.96752659 Y= 0.47770167 Z= 1.38057949 Tot= 1.75222895 Quadrupole moment (Debye-Ang): XX= -3.11782758 YY= -9.42642000 ZZ= -9.82683448 XY= 0.61336168 XZ= 1.73391113 YZ= 0.10364556 Octapole moment (Debye-Ang**2): XXX= 6.16966524 YYY= 0.22894938 ZZZ= 0.86371058 XYY= -1.85304639 XXY= 0.87534362 XXZ= 2.71949714 XZZ= 0.96278240 YZZ= 0.13436788 YYZ= 0.19242982 XYZ= 0.37234513 Hexadecapole moment (Debye-Ang**3): XXXX= -26.29631373 YYYY= -12.20542422 ZZZZ= -7.86426243 XXXY= 1.44560896 XXXZ= 4.26505974 YYYX= 0.29146536 YYYZ= -0.07346504 ZZZX= 1.13789356 ZZZY= 0.10905596 XXYY= -6.39375974 XXZZ= -6.97598110 YYZZ= -3.84925161 XXYZ= 0.20672614 YYXZ= 0.36045563 ZZXY= 0.20558524 N-N= 3.731126748318D+01 E-N=-3.378922113579D+02 KE= 1.138800577422D+02 Leave Link 601 at Wed Aug 3 20:05:31 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\POpt\RHF\6-31G(d)\C1H3O1(1+)\\03-Aug-2005\1\\#P RHF/6-31G(D) SCFCYC=50 OPT=Z-MATRIX\\CH2OH+ RHF/6-31G(d) (Geometry opt imization)\\1,1\C\H,1,R1\H,1,R2,2,A1\O,1,R3,2,A2,3,D1,0\H,4,R4,1,A3,2, D2,0\\A1=120.75223007\A2=120.32492768\A3=139.84996739\R1=1.08105958\R2 =1.0798732\R3=1.23338137\R4=0.96267517\D1=169.60026815\D2=80.\\Version =x86-Linux-G98RevA.7\HF=-114.1202863\RMSD=5.003e-09\RMSF=7.682e-03\Dip ole=0.227285,0.5703786,0.3134438\PG=C01 [X(C1H3O1)]\\@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 22.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. Initial command: /u1/pgm/g98/l1.exe /work1/user/g98scratch/d3_g98/Gau-25278.inp -scrdir=/work1/user/g98scratch/d3_g98/ Entering Link 1 = /u1/pgm/g98/l1.exe PID= 25285. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 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 --------------------------------------------------------------- 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 98, Revision A.7, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ********************************************* Gaussian 98: x86-Linux-G98RevA.7 11-Apr-1999 3-Aug-2005 ********************************************* %mem=30000000 ------------------------------------------ #p RHF/6-31G(d) scfcyc=50 Opt=ModRedundant ------------------------------------------ 1/18=120,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,7=50,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,7=50,38=4/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Aug 3 20:05:31 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l101.exe) ------------------------------------------- CH2OH+ RHF/6-31G(d) (Geometry optimization) ------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 0. H 0. 0. 1. H 0.86603 0. -0.5 O -1.03923 0. -0.6 H -1.54744 0.85287 -0.71976 The following ModRedundant input section has been read: D 2 1 4 5 F Leave Link 101 at Wed Aug 3 20:05:31 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1. estimate D2E/DX2 ! ! R2 R(1,3) 1. estimate D2E/DX2 ! ! R3 R(1,4) 1.2 estimate D2E/DX2 ! ! R4 R(4,5) 1. estimate D2E/DX2 ! ! A1 A(2,1,3) 120. estimate D2E/DX2 ! ! A2 A(2,1,4) 120. estimate D2E/DX2 ! ! A3 A(3,1,4) 120. estimate D2E/DX2 ! ! A4 A(1,4,5) 120. estimate D2E/DX2 ! ! D1 D(2,1,4,5) 80. Frozen ! ! D2 D(3,1,4,5) -100. estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 3 20:05:31 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.000000 3 1 0 0.866025 0.000000 -0.500000 4 8 0 -1.039230 0.000000 -0.600000 5 1 0 -1.547435 0.852869 -0.719764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.732051 0.000000 4 O 1.200000 1.907878 1.907878 0.000000 5 H 1.907879 2.465670 2.569138 1.000001 0.000000 Stoichiometry CH3O(1+) Framework group C1[X(CH3O)] Deg. of freedom 9 Full point group C1 NOp 1 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 -0.607670 0.008046 0.019005 2 1 0 -1.083069 0.887093 -0.016678 3 1 0 -1.125357 -0.834743 0.166332 4 8 0 0.584034 -0.035462 -0.114967 5 1 0 1.182172 0.183073 0.656054 --------------------------------------------------------------------- Rotational constants (GHZ): 232.1205007 35.1438201 33.0428299 Isotopes: C-12,H-1,H-1,O-16,H-1 Leave Link 202 at Wed Aug 3 20:05:31 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 68 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 38.5787685719 Hartrees. Leave Link 301 at Wed Aug 3 20:05:32 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Aug 3 20:05:32 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 3 20:05:33 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Projected INDO Guess. Leave Link 401 at Wed Aug 3 20:05:33 2005, MaxMem= 30000000 cpu: 0.7 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 659325. IEnd= 7200 IEndB= 7200 NGot= 30000000 MDV= 29774608 LenX= 29774608 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=-0.152258685095581D+03 DIIS: error= 2.72D-01 at cycle 1. T= 2819. Gap= 0.531 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=5.3D-13 RMSDP=1.26D-02 MaxDP=1.23D-01 Cycle 2 Pass 1 IDiag 1: E=-0.152652738100291D+03 Delta-E= -0.394053004710 DIIS: error= 3.33D-02 at cycle 2. Coeff: 0.135D-01-0.101D+01 T= 2611. Gap= 0.605 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=1.1D-11 RMSDP=3.70D-03 MaxDP=4.38D-02 Cycle 3 Pass 1 IDiag 1: E=-0.152670648751927D+03 Delta-E= -0.017910651636 DIIS: error= 1.82D-02 at cycle 3. Coeff: 0.201D-01-0.363D+00-0.657D+00 T= 2264. Gap= 0.576 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=6.3D-12 RMSDP=1.57D-03 MaxDP=2.40D-02 Cycle 4 Pass 1 IDiag 1: E=-0.152676979043029D+03 Delta-E= -0.006330291102 DIIS: error= 3.71D-03 at cycle 4. Coeff:-0.340D-02 0.955D-01 0.124D+00-0.122D+01 T= 1202. Gap= 0.576 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.79D-04 MaxDP=5.31D-03 Cycle 5 Pass 1 IDiag 1: E=-0.152677489834099D+03 Delta-E= -0.000510791071 DIIS: error= 9.82D-04 at cycle 5. Coeff:-0.126D-02 0.251D-01 0.637D-01-0.542D-01-0.103D+01 RMSDP=2.00D-04 MaxDP=2.48D-03 Cycle 6 Pass 1 IDiag 1: E=-0.152677546879205D+03 Delta-E= -0.000057045106 DIIS: error= 3.28D-04 at cycle 6. Coeff: 0.673D-03-0.175D-01-0.199D-01 0.129D+00 0.273D+00-0.136D+01 RMSDP=9.19D-05 MaxDP=9.82D-04 Cycle 7 Pass 1 IDiag 1: E=-0.152677555061673D+03 Delta-E= -0.000008182468 DIIS: error= 8.67D-05 at cycle 7. Coeff:-0.294D-04 0.133D-02 0.193D-02-0.221D-01-0.854D-02 0.292D+00 Coeff:-0.126D+01 RMSDP=1.69D-05 MaxDP=1.59D-04 Cycle 8 Pass 1 IDiag 1: E=-0.152677555400852D+03 Delta-E= -0.000000339179 DIIS: error= 1.55D-05 at cycle 8. Coeff:-0.363D-04 0.853D-03 0.110D-02-0.455D-02-0.187D-01 0.491D-01 Coeff: 0.174D+00-0.120D+01 RMSDP=3.68D-06 MaxDP=3.05D-05 Cycle 9 Pass 1 IDiag 1: E=-0.152677555419425D+03 Delta-E= -0.000000018572 DIIS: error= 4.49D-06 at cycle 9. Coeff: 0.135D-04-0.341D-03-0.445D-03 0.251D-02 0.708D-02-0.301D-01 Coeff: 0.175D-02 0.411D+00-0.139D+01 RMSDP=1.15D-06 MaxDP=1.05D-05 Cycle 10 Pass 1 IDiag 1: E=-0.152677555421037D+03 Delta-E= -0.000000001612 DIIS: error= 9.63D-07 at cycle 10. Coeff:-0.294D-05 0.781D-04 0.113D-03-0.727D-03-0.163D-02 0.875D-02 Coeff:-0.122D-01-0.917D-01 0.581D+00-0.148D+01 RMSDP=4.06D-07 MaxDP=3.05D-06 Cycle 11 Pass 1 IDiag 1: E=-0.152677555421215D+03 Delta-E= -0.000000000178 DIIS: error= 5.05D-07 at cycle 11. Coeff: 0.819D-06-0.208D-04-0.453D-04 0.242D-03 0.434D-03-0.259D-02 Coeff: 0.527D-02 0.199D-01-0.185D+00 0.710D+00-0.155D+01 RMSDP=1.64D-07 MaxDP=1.60D-06 Cycle 12 Pass 1 IDiag 1: E=-0.152677555421242D+03 Delta-E= -0.000000000027 DIIS: error= 2.17D-07 at cycle 12. Coeff:-0.163D-06 0.312D-05 0.158D-04-0.553D-04-0.863D-04 0.498D-03 Coeff:-0.148D-02-0.109D-02 0.393D-01-0.253D+00 0.102D+01-0.180D+01 RMSDP=8.93D-08 MaxDP=9.19D-07 Cycle 13 Pass 1 IDiag 1: E=-0.152677555421247D+03 Delta-E= -0.000000000005 DIIS: error= 4.63D-08 at cycle 13. Coeff:-0.201D-07 0.985D-06-0.375D-06-0.857D-05-0.928D-05 0.995D-04 Coeff:-0.129D-03-0.192D-02 0.101D-01-0.102D-01-0.117D+00 0.548D+00 Coeff:-0.143D+01 RMSDP=2.31D-08 MaxDP=2.31D-07 Cycle 14 Pass 1 IDiag 1: E=-0.152677555421248D+03 Delta-E= 0.000000000000 DIIS: error= 4.64D-09 at cycle 14. Coeff: 0.717D-08-0.207D-06-0.519D-06 0.271D-05 0.398D-05-0.280D-04 Coeff: 0.622D-04 0.263D-03-0.237D-02 0.895D-02-0.170D-01-0.122D-01 Coeff: 0.200D+00-0.118D+01 RMSDP=2.16D-09 MaxDP=1.67D-08 SCF Done: E(RHF) = -114.098786849 A.U. after 14 cycles Convg = 0.2163D-08 -V/T = 1.9982 S**2 = 0.0000 KE= 1.143009280821D+02 PE=-3.406020136456D+02 EE= 7.362353014221D+01 Leave Link 502 at Wed Aug 3 20:05:34 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.92864 -11.67579 -1.79803 -1.25643 -1.08587 Alpha occ. eigenvalues -- -1.05331 -0.93625 -0.79269 Alpha virt. eigenvalues -- -0.21870 -0.04085 0.03778 0.10613 0.13954 Alpha virt. eigenvalues -- 0.45543 0.52898 0.54321 0.61075 0.74374 Alpha virt. eigenvalues -- 0.86720 0.88465 0.94525 0.99370 1.11230 Alpha virt. eigenvalues -- 1.30020 1.41943 1.53182 1.82352 1.93415 Alpha virt. eigenvalues -- 2.01870 2.23500 2.39661 2.63236 2.70221 Alpha virt. eigenvalues -- 2.95907 3.87191 4.18776 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.545187 0.387237 0.386598 0.375923 -0.004603 2 H 0.387237 0.387220 -0.030889 -0.038956 -0.000347 3 H 0.386598 -0.030889 0.380594 -0.038328 0.001443 4 O 0.375923 -0.038956 -0.038328 7.981509 0.231251 5 H -0.004603 -0.000347 0.001443 0.231251 0.166831 Total atomic charges: 1 1 C 0.309658 2 H 0.295735 3 H 0.300583 4 O -0.511399 5 H 0.605424 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.905975 2 H 0.000000 3 H 0.000000 4 O 0.094025 5 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 56.1998 Charge= 1.0000 electrons Dipole moment (Debye): X= -1.30407297 Y= 0.58138998 Z= 1.91924450 Tot= 2.39209533 Quadrupole moment (Debye-Ang): XX= -4.99934955 YY= -9.62099710 ZZ= -8.73428634 XY= 0.69729320 XZ= 2.25580602 YZ= 0.29105922 Octapole moment (Debye-Ang**2): XXX= 3.02948971 YYY= 0.35783246 ZZZ= 1.64374691 XYY= -1.35092365 XXY= 0.80878535 XXZ= 3.14356510 XZZ= 1.41788580 YZZ= 0.26793016 YYZ= 0.46434547 XYZ= 0.61137121 Hexadecapole moment (Debye-Ang**3): XXXX= -29.40819201 YYYY= -11.62890273 ZZZZ= -7.43156973 XXXY= 1.32390285 XXXZ= 4.05690984 YYYX= 0.27558132 YYYZ= -0.02822735 ZZZX= 2.08943976 ZZZY= 0.34233516 XXYY= -6.61918605 XXZZ= -5.55873553 YYZZ= -3.53354435 XXYZ= 0.34670681 YYXZ= 0.29555316 ZZXY= 0.43114347 N-N= 3.857876857185D+01 E-N=-3.406020136760D+02 KE= 1.143009280821D+02 Leave Link 601 at Wed Aug 3 20:05:34 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Aug 3 20:05:35 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Aug 3 20:05:35 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. 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 Wed Aug 3 20:05:35 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l716.exe) Dipole =-5.13057761D-01 2.28734623D-01 7.55082966D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012324075 -0.000973615 0.012962276 2 1 0.001270984 0.001517110 0.078996379 3 1 0.067519283 -0.010332530 -0.040004361 4 8 -0.077830704 0.041903587 -0.057413658 5 1 -0.003283637 -0.032114553 0.005459363 ------------------------------------------------------------------- Cartesian Forces: Max 0.078996379 RMS 0.040835400 Leave Link 716 at Wed Aug 3 20:05:35 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.096224229 RMS 0.048473161 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 1.04823 R4 0.00000 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.00000 0.16000 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 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.04337 D2 0.00000 0.00000 0.00000 0.00000 0.04337 Eigenvalues --- 0.04337 0.16000 0.16000 0.16000 0.47688 Eigenvalues --- 0.47688 0.47688 1.048231000.000001000.00000 RFO step: Lambda=-4.13641079D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.11772505 RMS(Int)= 0.00823481 Iteration 2 RMS(Cart)= 0.00678912 RMS(Int)= 0.00266787 Iteration 3 RMS(Cart)= 0.00004876 RMS(Int)= 0.00266742 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00266742 Iteration 1 RMS(Cart)= 0.00018007 RMS(Int)= 0.00002223 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00002232 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.07900 0.00000 0.14071 0.14071 2.03043 R2 1.88973 0.07848 0.00000 0.13978 0.13978 2.02950 R3 2.26767 0.09622 0.00000 0.08152 0.08152 2.34919 R4 1.88973 -0.02637 0.00000 -0.04698 -0.04698 1.84275 A1 2.09440 -0.00024 0.00000 -0.00111 -0.00604 2.08836 A2 2.09440 0.00216 0.00000 0.00990 0.00505 2.09945 A3 2.09439 -0.00192 0.00000 -0.00878 -0.01363 2.08077 A4 2.09440 0.02902 0.00000 0.13305 0.13305 2.22745 D1 1.39626 -0.00248 0.00000 0.00000 0.00000 1.39626 D2 -1.74533 -0.01691 0.00000 -0.18421 -0.18343 -1.92876 Item Value Threshold Converged? Maximum Force 0.096224 0.000450 NO RMS Force 0.051088 0.000300 NO Maximum Displacement 0.192135 0.001800 NO RMS Displacement 0.117542 0.001200 NO Predicted change in Energy=-1.555447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 3 20:05:35 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549058 -0.002143 0.303410 2 1 0 0.543466 -0.084470 1.374695 3 1 0 1.473248 -0.109752 -0.232967 4 8 0 -0.520774 0.020052 -0.329330 5 1 0 -1.119976 0.778338 -0.459171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074459 0.000000 3 H 1.073968 1.857340 0.000000 4 O 1.243138 2.011773 2.000564 0.000000 5 H 1.994080 2.621935 2.750397 0.975141 0.000000 Stoichiometry CH3O(1+) Framework group C1[X(CH3O)] Deg. of freedom 9 Full point group C1 NOp 1 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 -0.629978 0.012519 0.041066 2 1 0 -1.148098 0.948412 -0.059519 3 1 0 -1.190576 -0.901768 0.097779 4 8 0 0.603563 -0.039994 -0.103886 5 1 0 1.290045 0.198194 0.546429 --------------------------------------------------------------------- Rotational constants (GHZ): 224.0330569 32.6290243 30.0680165 Isotopes: C-12,H-1,H-1,O-16,H-1 Leave Link 202 at Wed Aug 3 20:05:36 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 68 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 37.1771510431 Hartrees. Leave Link 301 at Wed Aug 3 20:05:36 2005, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Aug 3 20:05:36 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 3 20:05:37 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Aug 3 20:05:37 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 659325. IEnd= 7200 IEndB= 7200 NGot= 30000000 MDV= 29774608 LenX= 29774608 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=-0.151289846865509D+03 DIIS: error= 1.22D-02 at cycle 1. T= 956. Gap= 0.574 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.00D-03 MaxDP=1.81D-02 Cycle 2 Pass 1 IDiag 1: E=-0.151295606399367D+03 Delta-E= -0.005759533858 DIIS: error= 2.88D-03 at cycle 2. Coeff:-0.708D-01-0.929D+00 T= 780. Gap= 0.565 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.34D-04 MaxDP=5.38D-03 Cycle 3 Pass 1 IDiag 1: E=-0.151296148967096D+03 Delta-E= -0.000542567729 DIIS: error= 1.29D-03 at cycle 3. Coeff: 0.622D-01-0.152D+00-0.911D+00 T= 473. Gap= 0.569 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.33D-04 MaxDP=1.85D-03 Cycle 4 Pass 1 IDiag 1: E=-0.151296270271885D+03 Delta-E= -0.000121304789 DIIS: error= 4.97D-04 at cycle 4. Coeff: 0.188D-01 0.512D-01-0.948D-01-0.975D+00 RMSDP=1.19D-04 MaxDP=8.09D-04 Cycle 5 Pass 1 IDiag 1: E=-0.151296298996564D+03 Delta-E= -0.000028724679 DIIS: error= 2.30D-04 at cycle 5. Coeff:-0.145D-01 0.101D-01 0.226D+00 0.877D-01-0.131D+01 RMSDP=9.01D-05 MaxDP=5.84D-04 Cycle 6 Pass 1 IDiag 1: E=-0.151296308478895D+03 Delta-E= -0.000009482331 DIIS: error= 9.65D-05 at cycle 6. Coeff: 0.304D-02-0.934D-02-0.555D-01 0.498D-01 0.433D+00-0.142D+01 RMSDP=3.49D-05 MaxDP=3.04D-04 Cycle 7 Pass 1 IDiag 1: E=-0.151296309757536D+03 Delta-E= -0.000001278641 DIIS: error= 4.36D-05 at cycle 7. Coeff: 0.684D-03 0.236D-02-0.576D-02-0.427D-01 0.431D-02 0.613D+00 Coeff:-0.157D+01 RMSDP=1.68D-05 MaxDP=1.61D-04 Cycle 8 Pass 1 IDiag 1: E=-0.151296309993167D+03 Delta-E= -0.000000235631 DIIS: error= 1.48D-05 at cycle 8. Coeff:-0.752D-03 0.506D-03 0.110D-01 0.892D-02-0.680D-01-0.353D-01 Coeff: 0.641D+00-0.156D+01 RMSDP=6.34D-06 MaxDP=6.19D-05 Cycle 9 Pass 1 IDiag 1: E=-0.151296310020719D+03 Delta-E= -0.000000027552 DIIS: error= 3.08D-06 at cycle 9. Coeff: 0.137D-03-0.226D-03-0.266D-02 0.204D-02 0.158D-01-0.355D-01 Coeff:-0.607D-01 0.475D+00-0.139D+01 RMSDP=1.35D-06 MaxDP=1.28D-05 Cycle 10 Pass 1 IDiag 1: E=-0.151296310021971D+03 Delta-E= -0.000000001252 DIIS: error= 4.66D-07 at cycle 10. Coeff:-0.202D-04 0.686D-04 0.391D-03-0.739D-03-0.297D-02 0.132D-01 Coeff:-0.446D-02-0.100D+00 0.512D+00-0.142D+01 RMSDP=2.45D-07 MaxDP=1.92D-06 Cycle 11 Pass 1 IDiag 1: E=-0.151296310022011D+03 Delta-E= -0.000000000040 DIIS: error= 1.28D-07 at cycle 11. Coeff: 0.449D-05-0.152D-04-0.103D-03 0.269D-03 0.748D-03-0.455D-02 Coeff: 0.473D-02 0.219D-01-0.150D+00 0.546D+00-0.142D+01 RMSDP=4.11D-08 MaxDP=3.52D-07 Cycle 12 Pass 1 IDiag 1: E=-0.151296310022012D+03 Delta-E= -0.000000000001 DIIS: error= 2.38D-08 at cycle 12. Coeff:-0.381D-06 0.193D-05 0.299D-05-0.260D-04-0.491D-04 0.486D-03 Coeff:-0.900D-03-0.655D-03 0.126D-01-0.684D-01 0.356D+00-0.130D+01 RMSDP=7.57D-09 MaxDP=4.79D-08 SCF Done: E(RHF) = -114.119158979 A.U. after 12 cycles Convg = 0.7566D-08 -V/T = 2.0020 S**2 = 0.0000 KE= 1.138934639351D+02 PE=-3.376418940594D+02 EE= 7.245212010234D+01 Leave Link 502 at Wed Aug 3 20:05:37 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Aug 3 20:05:38 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Aug 3 20:05:38 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. 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 Wed Aug 3 20:05:38 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002560507 -0.017581350 0.006455151 2 1 -0.000680264 0.010117489 0.006466199 3 1 0.002798509 -0.002136178 -0.004712557 4 8 0.005415717 0.023442806 -0.018646776 5 1 -0.004973455 -0.013842767 0.010437983 ------------------------------------------------------------------- Cartesian Forces: Max 0.023442806 RMS 0.010919330 Leave Link 716 at Wed Aug 3 20:05:38 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018114643 RMS 0.007828088 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.31D+00 RLast= 3.16D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.49034 R2 0.01480 0.49301 R3 0.01472 0.01643 1.06395 R4 0.01105 0.01064 0.01464 0.46953 A1 -0.00475 -0.00478 -0.00595 0.00092 0.16027 A2 -0.00158 -0.00157 -0.00202 0.00054 0.00002 A3 0.00631 0.00628 0.00801 -0.00195 -0.00014 A4 -0.00475 -0.00435 -0.00668 0.00563 -0.00112 D1 0.03373 0.03381 0.04243 -0.00795 -0.00146 D2 -0.01240 -0.01259 -0.01534 0.00124 0.00103 A2 A3 A4 D1 D2 A2 0.15998 A3 0.00006 0.15986 A4 -0.00051 0.00191 0.15614 D1 0.00003 0.00034 0.00878 0.05056 D2 0.00018 -0.00086 -0.00225 -0.00630 0.04686 Eigenvalues --- 0.04690 0.15458 0.16000 0.16097 0.46430 Eigenvalues --- 0.47688 0.51167 1.065631000.000001000.00000 RFO step: Lambda=-9.47974634D-04. Quartic linear search produced a step of 0.14628. Iteration 1 RMS(Cart)= 0.04008481 RMS(Int)= 0.00245303 Iteration 2 RMS(Cart)= 0.00202459 RMS(Int)= 0.00098902 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00098901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098901 Iteration 1 RMS(Cart)= 0.00009492 RMS(Int)= 0.00001799 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00001815 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03043 0.00568 0.02058 -0.00758 0.01300 2.04343 R2 2.02950 0.00498 0.02045 -0.00912 0.01132 2.04083 R3 2.34919 0.00397 0.01192 -0.00810 0.00383 2.35302 R4 1.84275 -0.00910 -0.00687 -0.01474 -0.02161 1.82114 A1 2.08836 0.00293 -0.00088 0.01223 0.00950 2.09785 A2 2.09945 0.00208 0.00074 0.00479 0.00375 2.10320 A3 2.08077 -0.00266 -0.00199 -0.02628 -0.03006 2.05071 A4 2.22745 0.00994 0.01946 0.05164 0.07111 2.29855 D1 1.39626 -0.01811 0.00000 0.00000 0.00000 1.39626 D2 -1.92876 -0.00321 -0.02683 -0.05628 -0.08269 -2.01144 Item Value Threshold Converged? Maximum Force 0.009944 0.000450 NO RMS Force 0.005596 0.000300 NO Maximum Displacement 0.063141 0.001800 NO RMS Displacement 0.040277 0.001200 NO Predicted change in Energy=-8.332716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 3 20:05:38 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557491 -0.020565 0.321592 2 1 0 0.546642 -0.143991 1.395807 3 1 0 1.470960 -0.174181 -0.233646 4 8 0 -0.508084 0.010425 -0.321854 5 1 0 -1.149310 0.715138 -0.466549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081337 0.000000 3 H 1.079960 1.873604 0.000000 4 O 1.245164 2.021547 1.989592 0.000000 5 H 2.018811 2.661340 2.776860 0.963705 0.000000 Stoichiometry CH3O(1+) Framework group C1[X(CH3O)] Deg. of freedom 9 Full point group C1 NOp 1 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 -0.633639 0.014530 0.051702 2 1 0 -1.161837 0.948854 -0.079963 3 1 0 -1.176099 -0.919239 0.062934 4 8 0 0.601362 -0.039819 -0.097470 5 1 0 1.328867 0.201754 0.486574 --------------------------------------------------------------------- Rotational constants (GHZ): 227.6755452 32.5328527 29.7997268 Isotopes: C-12,H-1,H-1,O-16,H-1 Leave Link 202 at Wed Aug 3 20:05:38 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 68 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 37.1349150881 Hartrees. Leave Link 301 at Wed Aug 3 20:05:39 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Aug 3 20:05:39 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 3 20:05:40 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Aug 3 20:05:40 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 659325. IEnd= 7200 IEndB= 7200 NGot= 30000000 MDV= 29774608 LenX= 29774608 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=-0.151253799749485D+03 DIIS: error= 3.16D-03 at cycle 1. T= 145. Gap= 0.573 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=6.22D-04 MaxDP=5.20D-03 Cycle 2 Pass 1 IDiag 1: E=-0.151254620706411D+03 Delta-E= -0.000820956926 DIIS: error= 1.11D-03 at cycle 2. Coeff: 0.571D-01-0.106D+01 RMSDP=2.20D-04 MaxDP=1.70D-03 Cycle 3 Pass 1 IDiag 1: E=-0.151254714499600D+03 Delta-E= -0.000093793189 DIIS: error= 8.51D-04 at cycle 3. Coeff: 0.919D-01-0.289D+00-0.803D+00 RMSDP=9.49D-05 MaxDP=7.64D-04 Cycle 4 Pass 1 IDiag 1: E=-0.151254735558338D+03 Delta-E= -0.000021058738 DIIS: error= 2.43D-04 at cycle 4. Coeff: 0.273D-02 0.110D+00 0.480D-01-0.116D+01 RMSDP=5.94D-05 MaxDP=3.60D-04 Cycle 5 Pass 1 IDiag 1: E=-0.151254740851028D+03 Delta-E= -0.000005292690 DIIS: error= 9.11D-05 at cycle 5. Coeff:-0.929D-02-0.141D-02 0.133D+00 0.128D+00-0.125D+01 RMSDP=2.69D-05 MaxDP=1.59D-04 Cycle 6 Pass 1 IDiag 1: E=-0.151254741756109D+03 Delta-E= -0.000000905081 DIIS: error= 2.81D-05 at cycle 6. Coeff: 0.176D-02-0.137D-01-0.156D-01 0.804D-01 0.251D+00-0.130D+01 RMSDP=1.08D-05 MaxDP=8.16D-05 Cycle 7 Pass 1 IDiag 1: E=-0.151254741889504D+03 Delta-E= -0.000000133395 DIIS: error= 1.45D-05 at cycle 7. Coeff: 0.807D-03 0.330D-02-0.136D-01-0.433D-01 0.126D+00 0.280D+00 Coeff:-0.135D+01 RMSDP=4.90D-06 MaxDP=4.51D-05 Cycle 8 Pass 1 IDiag 1: E=-0.151254741913384D+03 Delta-E= -0.000000023880 DIIS: error= 6.40D-06 at cycle 8. Coeff:-0.653D-03 0.114D-02 0.745D-02 0.483D-02-0.859D-01 0.714D-01 Coeff: 0.572D+00-0.157D+01 RMSDP=2.40D-06 MaxDP=2.35D-05 Cycle 9 Pass 1 IDiag 1: E=-0.151254741917920D+03 Delta-E= -0.000000004536 DIIS: error= 1.89D-06 at cycle 9. Coeff: 0.126D-03-0.652D-03-0.157D-02 0.404D-02 0.160D-01-0.618D-01 Coeff:-0.512D-01 0.653D+00-0.156D+01 RMSDP=8.43D-07 MaxDP=8.12D-06 Cycle 10 Pass 1 IDiag 1: E=-0.151254741918353D+03 Delta-E= -0.000000000433 DIIS: error= 2.18D-07 at cycle 10. Coeff:-0.890D-05 0.120D-03 0.166D-03-0.114D-02-0.152D-02 0.148D-01 Coeff:-0.702D-02-0.137D+00 0.515D+00-0.138D+01 RMSDP=1.28D-07 MaxDP=9.10D-07 Cycle 11 Pass 1 IDiag 1: E=-0.151254741918361D+03 Delta-E= -0.000000000009 DIIS: error= 3.46D-08 at cycle 11. Coeff: 0.558D-06-0.283D-04 0.354D-05 0.264D-03-0.105D-03-0.273D-02 Coeff: 0.516D-02 0.162D-01-0.942D-01 0.381D+00-0.131D+01 RMSDP=1.80D-08 MaxDP=1.64D-07 Cycle 12 Pass 1 IDiag 1: E=-0.151254741918361D+03 Delta-E= 0.000000000000 DIIS: error= 5.68D-09 at cycle 12. Coeff: 0.175D-06 0.227D-05-0.606D-05-0.162D-04 0.680D-04 0.612D-04 Coeff:-0.693D-03 0.479D-03 0.458D-02-0.403D-01 0.308D+00-0.127D+01 RMSDP=3.25D-09 MaxDP=3.24D-08 SCF Done: E(RHF) = -114.119826830 A.U. after 12 cycles Convg = 0.3248D-08 -V/T = 2.0022 S**2 = 0.0000 KE= 1.138725982278D+02 PE=-3.375405930038D+02 EE= 7.241325285761D+01 Leave Link 502 at Wed Aug 3 20:05:40 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Aug 3 20:05:41 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Aug 3 20:05:41 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. 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 Wed Aug 3 20:05:41 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007644635 -0.027835000 0.001251991 2 1 -0.000273185 0.014456610 0.001869037 3 1 0.000435396 0.002214855 0.000120529 4 8 0.017215417 0.016417481 -0.014915081 5 1 -0.009732993 -0.005253946 0.011673524 ------------------------------------------------------------------- Cartesian Forces: Max 0.027835000 RMS 0.011830572 Leave Link 716 at Wed Aug 3 20:05:41 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025233613 RMS 0.008374035 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 8.01D-01 RLast= 1.17D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.48048 R2 0.00629 0.48572 R3 0.02985 0.03142 1.11283 R4 0.01267 0.01136 -0.01478 0.47997 A1 -0.00575 -0.00564 -0.00406 0.00084 0.16018 A2 -0.00558 -0.00531 -0.00661 0.00522 -0.00044 A3 0.00367 0.00345 -0.00975 0.00702 -0.00058 A4 -0.03249 -0.02962 -0.01240 0.02778 -0.00408 D1 0.05551 0.05463 0.08495 -0.04026 0.00118 D2 -0.02184 -0.02190 -0.04532 0.01978 -0.00021 A2 A3 A4 D1 D2 A2 0.15995 A3 0.00224 0.16599 A4 -0.00459 0.00882 0.11077 D1 -0.00243 -0.01701 0.01946 0.08261 D2 0.00297 0.01030 0.00070 -0.03249 0.06547 Eigenvalues --- 0.06268 0.10216 0.16000 0.16573 0.47278 Eigenvalues --- 0.47763 0.50275 1.118681000.000001000.00000 RFO step: Lambda=-3.97594579D-04. Quartic linear search produced a step of -0.06926. Iteration 1 RMS(Cart)= 0.01829390 RMS(Int)= 0.00052288 Iteration 2 RMS(Cart)= 0.00035904 RMS(Int)= 0.00026809 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00026809 Iteration 1 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04343 0.00021 -0.00090 0.00699 0.00609 2.04952 R2 2.04083 -0.00001 -0.00078 0.00612 0.00533 2.04616 R3 2.35302 -0.00445 -0.00027 -0.00109 -0.00135 2.35167 R4 1.82114 0.00088 0.00150 -0.00491 -0.00341 1.81773 A1 2.09785 0.00183 -0.00066 0.00542 0.00426 2.10212 A2 2.10320 0.00240 -0.00026 0.00774 0.00699 2.11020 A3 2.05071 0.00265 0.00208 0.00000 0.00160 2.05231 A4 2.29855 0.00385 -0.00492 0.04386 0.03893 2.33749 D1 1.39626 -0.02523 0.00000 0.00000 0.00000 1.39626 D2 -2.01144 0.00359 0.00573 0.05537 0.06119 -1.95026 Item Value Threshold Converged? Maximum Force 0.004450 0.000450 NO RMS Force 0.002420 0.000300 NO Maximum Displacement 0.030982 0.001800 NO RMS Displacement 0.018203 0.001200 NO Predicted change in Energy=-2.001916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 3 20:05:41 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546945 -0.056951 0.322290 2 1 0 0.546094 -0.166571 1.401295 3 1 0 1.462011 -0.187368 -0.241680 4 8 0 -0.520264 -0.002184 -0.315454 5 1 0 -1.160782 0.694906 -0.485905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084560 0.000000 3 H 1.082782 1.881144 0.000000 4 O 1.244448 2.027651 1.992273 0.000000 5 H 2.033420 2.686465 2.777967 0.961900 0.000000 Stoichiometry CH3O(1+) Framework group C1[X(CH3O)] Deg. of freedom 9 Full point group C1 NOp 1 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 -0.634850 0.012200 0.044040 2 1 0 -1.171760 0.949690 -0.051410 3 1 0 -1.171974 -0.927663 0.067959 4 8 0 0.600970 -0.033626 -0.094886 5 1 0 1.345077 0.173779 0.478297 --------------------------------------------------------------------- Rotational constants (GHZ): 230.2251010 32.4514274 29.6874565 Isotopes: C-12,H-1,H-1,O-16,H-1 Leave Link 202 at Wed Aug 3 20:05:41 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 68 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 37.1149768360 Hartrees. Leave Link 301 at Wed Aug 3 20:05:41 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Aug 3 20:05:42 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 3 20:05:43 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Aug 3 20:05:43 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 659325. IEnd= 7200 IEndB= 7200 NGot= 30000000 MDV= 29774608 LenX= 29774608 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=-0.151234693335409D+03 DIIS: error= 2.70D-03 at cycle 1. T= 51. Gap= 0.573 NK=0 IS= 1 IE= 36 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.82D-04 MaxDP=4.45D-03 Cycle 2 Pass 1 IDiag 1: E=-0.151234994675013D+03 Delta-E= -0.000301339603 DIIS: error= 6.04D-04 at cycle 2. Coeff: 0.164D+00-0.116D+01 RMSDP=1.52D-04 MaxDP=1.44D-03 Cycle 3 Pass 1 IDiag 1: E=-0.151235029185823D+03 Delta-E= -0.000034510810 DIIS: error= 1.96D-04 at cycle 3. Coeff: 0.442D-01 0.287D-01-0.107D+01 RMSDP=5.72D-05 MaxDP=4.69D-04 Cycle 4 Pass 1 IDiag 1: E=-0.151235033229467D+03 Delta-E= -0.000004043644 DIIS: error= 9.17D-05 at cycle 4. Coeff:-0.628D-02 0.130D+00-0.221D+00-0.902D+00 RMSDP=2.09D-05 MaxDP=1.97D-04 Cycle 5 Pass 1 IDiag 1: E=-0.151235033809525D+03 Delta-E= -0.000000580058 DIIS: error= 3.12D-05 at cycle 5. Coeff:-0.503D-02-0.222D-03 0.129D+00-0.774D-01-0.105D+01 RMSDP=7.43D-06 MaxDP=8.37D-05 Cycle 6 Pass 1 IDiag 1: E=-0.151235033877228D+03 Delta-E= -0.000000067702 DIIS: error= 1.03D-05 at cycle 6. Coeff: 0.699D-03-0.101D-01 0.177D-01 0.555D-01 0.533D-01-0.112D+01 RMSDP=1.90D-06 MaxDP=2.01D-05 Cycle 7 Pass 1 IDiag 1: E=-0.151235033882911D+03 Delta-E= -0.000000005683 DIIS: error= 3.56D-06 at cycle 7. Coeff: 0.282D-03 0.152D-02-0.121D-01-0.731D-02 0.866D-01 0.166D+00 Coeff:-0.123D+01 RMSDP=7.78D-07 MaxDP=8.08D-06 Cycle 8 Pass 1 IDiag 1: E=-0.151235033883769D+03 Delta-E= -0.000000000859 DIIS: error= 1.20D-06 at cycle 8. Coeff:-0.163D-03 0.619D-03 0.190D-02-0.563D-02-0.253D-01 0.626D-01 Coeff: 0.356D+00-0.139D+01 RMSDP=4.08D-07 MaxDP=3.57D-06 Cycle 9 Pass 1 IDiag 1: E=-0.151235033883954D+03 Delta-E= -0.000000000185 DIIS: error= 6.39D-07 at cycle 9. Coeff: 0.461D-04-0.424D-03 0.215D-03 0.349D-02 0.537D-02-0.564D-01 Coeff:-0.537D-01 0.866D+00-0.176D+01 RMSDP=2.44D-07 MaxDP=2.42D-06 Cycle 10 Pass 1 IDiag 1: E=-0.151235033883996D+03 Delta-E= -0.000000000042 DIIS: error= 1.90D-07 at cycle 10. Coeff:-0.562D-05 0.154D-03-0.389D-03-0.983D-03 0.779D-03 0.209D-01 Coeff:-0.226D-01-0.255D+00 0.867D+00-0.161D+01 RMSDP=7.00D-08 MaxDP=6.92D-07 Cycle 11 Pass 1 IDiag 1: E=-0.151235033883999D+03 Delta-E= -0.000000000003 DIIS: error= 3.13D-08 at cycle 11. Coeff:-0.944D-06-0.312D-04 0.128D-03 0.153D-03-0.817D-03-0.328D-02 Coeff: 0.126D-01 0.228D-01-0.161D+00 0.507D+00-0.138D+01 RMSDP=1.10D-08 MaxDP=1.12D-07 Cycle 12 Pass 1 IDiag 1: E=-0.151235033883999D+03 Delta-E= 0.000000000000 DIIS: error= 6.32D-09 at cycle 12. Coeff: 0.129D-06 0.383D-06-0.630D-05 0.258D-04 0.737D-04-0.218D-03 Coeff:-0.109D-02 0.400D-02 0.188D-03-0.461D-01 0.362D+00-0.132D+01 RMSDP=2.09D-09 MaxDP=1.61D-08 SCF Done: E(RHF) = -114.120057048 A.U. after 12 cycles Convg = 0.2091D-08 -V/T = 2.0023 S**2 = 0.0000 KE= 1.138585919001D+02 PE=-3.374957032359D+02 EE= 7.240207745184D+01 Leave Link 502 at Wed Aug 3 20:05:43 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Aug 3 20:05:44 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Aug 3 20:05:44 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. 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 Wed Aug 3 20:05:44 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006760328 -0.018482073 0.000524578 2 1 -0.001162045 0.010830931 -0.001421180 3 1 -0.001615156 0.000220283 0.001497720 4 8 0.019005954 0.010550129 -0.011256223 5 1 -0.009468425 -0.003119270 0.010655105 ------------------------------------------------------------------- Cartesian Forces: Max 0.019005954 RMS 0.009399610 Leave Link 716 at Wed Aug 3 20:05:44 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018436180 RMS 0.006541216 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.15D+00 RLast= 7.35D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.51586 R2 0.03461 0.50809 R3 0.08839 0.07686 1.15651 R4 -0.01754 -0.01266 -0.06714 0.51343 A1 -0.00376 -0.00417 0.00590 -0.00329 0.16027 A2 0.02958 0.02436 0.05213 -0.02366 0.00228 A3 -0.00555 -0.00376 -0.01992 0.01851 -0.00294 A4 -0.02426 -0.02200 0.05419 0.01708 -0.00831 D1 -0.04738 -0.03686 -0.05055 0.01837 -0.00514 D2 0.00348 0.00022 0.01657 0.00075 -0.00076 A2 A3 A4 D1 D2 A2 0.18704 A3 -0.00618 0.16940 A4 0.00332 -0.00106 0.06443 D1 -0.05959 -0.00836 -0.02215 0.17893 D2 0.02132 0.00288 -0.01364 -0.08177 0.07088 Eigenvalues --- 0.04711 0.08183 0.16530 0.17990 0.47700 Eigenvalues --- 0.50359 0.53624 1.191261000.000001000.00000 RFO step: Lambda=-2.15436539D-04. Quartic linear search produced a step of 0.18120. Iteration 1 RMS(Cart)= 0.01620498 RMS(Int)= 0.00046805 Iteration 2 RMS(Cart)= 0.00038976 RMS(Int)= 0.00006687 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006687 Iteration 1 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04952 -0.00251 0.00110 -0.00149 -0.00039 2.04913 R2 2.04616 -0.00217 0.00097 -0.00115 -0.00018 2.04598 R3 2.35167 -0.00754 -0.00025 -0.00828 -0.00853 2.34314 R4 1.81773 0.00216 -0.00062 0.00134 0.00072 1.81845 A1 2.10212 0.00155 0.00077 0.00492 0.00557 2.10769 A2 2.11020 -0.00067 0.00127 -0.01057 -0.00942 2.10077 A3 2.05231 0.00239 0.00029 0.00586 0.00602 2.05834 A4 2.33749 0.00259 0.00705 0.04422 0.05127 2.38876 D1 1.39626 -0.01844 0.00000 0.00000 0.00000 1.39626 D2 -1.95026 -0.00036 0.01109 0.00178 0.01289 -1.93737 Item Value Threshold Converged? Maximum Force 0.007544 0.000450 NO RMS Force 0.003060 0.000300 NO Maximum Displacement 0.029033 0.001800 NO RMS Displacement 0.016126 0.001200 NO Predicted change in Energy=-1.130388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 3 20:05:44 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553341 -0.058076 0.318029 2 1 0 0.548098 -0.169239 1.396657 3 1 0 1.466958 -0.189789 -0.247805 4 8 0 -0.513429 0.014251 -0.309833 5 1 0 -1.171223 0.690040 -0.501155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084354 0.000000 3 H 1.082687 1.883873 0.000000 4 O 1.239935 2.018072 1.991836 0.000000 5 H 2.050575 2.701132 2.792541 0.962283 0.000000 Stoichiometry CH3O(1+) Framework group C1[X(CH3O)] Deg. of freedom 9 Full point group C1 NOp 1 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 -0.634769 0.011122 0.042490 2 1 0 -1.163150 0.954336 -0.041085 3 1 0 -1.175405 -0.926743 0.060755 4 8 0 0.597244 -0.031130 -0.090913 5 1 0 1.369222 0.154713 0.452687 --------------------------------------------------------------------- Rotational constants (GHZ): 234.2691071 32.5685093 29.7239965 Isotopes: C-12,H-1,H-1,O-16,H-1 Leave Link 202 at Wed Aug 3 20:05:44 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 68 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 37.1831759964 Hartrees. Leave Link 301 at Wed Aug 3 20:05:44 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Aug 3 20:05:45 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 3 20:05:46 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Aug 3 20:05:46 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 659325. IEnd= 7200 IEndB= 7200 NGot= 30000000 MDV= 29774608 LenX= 29774608 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=-0.151303105269601D+03 DIIS: error= 1.76D-03 at cycle 1. RMSDP=3.61D-04 MaxDP=3.08D-03 Cycle 2 Pass 1 IDiag 1: E=-0.151303354944770D+03 Delta-E= -0.000249675169 DIIS: error= 4.36D-04 at cycle 2. Coeff: 0.205D+00-0.120D+01 RMSDP=1.48D-04 MaxDP=9.95D-04 Cycle 3 Pass 1 IDiag 1: E=-0.151303387659821D+03 Delta-E= -0.000032715051 DIIS: error= 2.77D-04 at cycle 3. Coeff: 0.505D-01-0.160D-01-0.103D+01 RMSDP=5.29D-05 MaxDP=3.34D-04 Cycle 4 Pass 1 IDiag 1: E=-0.151303391490256D+03 Delta-E= -0.000003830435 DIIS: error= 1.41D-04 at cycle 4. Coeff:-0.146D-01 0.154D+00-0.166D+00-0.973D+00 RMSDP=2.39D-05 MaxDP=2.06D-04 Cycle 5 Pass 1 IDiag 1: E=-0.151303392212101D+03 Delta-E= -0.000000721845 DIIS: error= 4.76D-05 at cycle 5. Coeff:-0.507D-02-0.981D-02 0.175D+00-0.689D-01-0.109D+01 RMSDP=8.83D-06 MaxDP=6.39D-05 Cycle 6 Pass 1 IDiag 1: E=-0.151303392302942D+03 Delta-E= -0.000000090841 DIIS: error= 8.78D-06 at cycle 6. Coeff: 0.252D-02-0.662D-02-0.380D-01 0.470D-01 0.434D+00-0.144D+01 RMSDP=2.99D-06 MaxDP=3.05D-05 Cycle 7 Pass 1 IDiag 1: E=-0.151303392313272D+03 Delta-E= -0.000000010330 DIIS: error= 3.51D-06 at cycle 7. Coeff:-0.436D-03 0.335D-02-0.203D-02-0.166D-01-0.208D-01 0.432D+00 Coeff:-0.140D+01 RMSDP=1.21D-06 MaxDP=1.04D-05 Cycle 8 Pass 1 IDiag 1: E=-0.151303392314708D+03 Delta-E= -0.000000001437 DIIS: error= 1.75D-06 at cycle 8. Coeff:-0.181D-03 0.413D-04 0.339D-02-0.921D-03-0.367D-01 0.272D-01 Coeff: 0.387D+00-0.138D+01 RMSDP=4.93D-07 MaxDP=5.22D-06 Cycle 9 Pass 1 IDiag 1: E=-0.151303392314955D+03 Delta-E= -0.000000000247 DIIS: error= 7.11D-07 at cycle 9. Coeff: 0.134D-03-0.619D-03-0.844D-03 0.452D-02 0.158D-01-0.995D-01 Coeff: 0.198D+00 0.344D+00-0.146D+01 RMSDP=2.76D-07 MaxDP=2.76D-06 Cycle 10 Pass 1 IDiag 1: E=-0.151303392315008D+03 Delta-E= -0.000000000052 DIIS: error= 1.39D-07 at cycle 10. Coeff:-0.136D-04 0.147D-03-0.186D-03-0.818D-03-0.139D-03 0.203D-01 Coeff:-0.971D-01 0.110D+00 0.307D+00-0.134D+01 RMSDP=6.84D-08 MaxDP=5.95D-07 Cycle 11 Pass 1 IDiag 1: E=-0.151303392315011D+03 Delta-E= -0.000000000003 DIIS: error= 3.31D-08 at cycle 11. Coeff:-0.542D-05-0.399D-05 0.124D-03-0.261D-04-0.122D-02 0.154D-02 Coeff: 0.128D-01-0.502D-01 0.644D-02 0.355D+00-0.132D+01 RMSDP=1.07D-08 MaxDP=7.12D-08 Cycle 12 Pass 1 IDiag 1: E=-0.151303392315011D+03 Delta-E= 0.000000000000 DIIS: error= 8.81D-09 at cycle 12. Coeff: 0.166D-05-0.245D-05-0.344D-04 0.542D-04 0.357D-03-0.139D-02 Coeff: 0.394D-03 0.125D-01-0.213D-01-0.462D-01 0.502D+00-0.145D+01 RMSDP=2.61D-09 MaxDP=2.18D-08 SCF Done: E(RHF) = -114.120216319 A.U. after 12 cycles Convg = 0.2609D-08 -V/T = 2.0023 S**2 = 0.0000 KE= 1.138613539323D+02 PE=-3.376322935035D+02 EE= 7.246754725621D+01 Leave Link 502 at Wed Aug 3 20:05:46 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Aug 3 20:05:47 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Aug 3 20:05:47 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. 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 Wed Aug 3 20:05:47 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006637950 -0.016094997 0.003095121 2 1 0.000068681 0.009629982 -0.001471943 3 1 -0.001739981 0.000285808 0.001275985 4 8 0.016030380 0.009198127 -0.013460863 5 1 -0.007721129 -0.003018920 0.010561700 ------------------------------------------------------------------- Cartesian Forces: Max 0.016094997 RMS 0.008623182 Leave Link 716 at Wed Aug 3 20:05:47 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016527336 RMS 0.005629268 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 Trust test= 1.41D+00 RLast= 5.50D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.50490 R2 0.02552 0.50102 R3 0.02840 0.02338 0.97775 R4 0.00821 0.01210 -0.01591 0.50296 A1 0.00286 0.00106 0.01214 -0.00554 0.16500 A2 0.00663 0.00253 0.01499 -0.01698 0.00066 A3 0.01431 0.01472 0.00772 0.01493 0.00036 A4 0.00530 0.00400 0.11431 0.00826 -0.00210 D1 -0.03134 -0.01615 -0.02776 0.00785 -0.02020 D2 0.00545 0.00100 0.02398 -0.00301 0.00084 A2 A3 A4 D1 D2 A2 0.18674 A3 -0.00728 0.17334 A4 0.00302 0.00280 0.05578 D1 -0.05520 -0.02352 -0.02246 0.23615 D2 0.02471 0.00205 -0.01524 -0.09940 0.07328 Eigenvalues --- 0.03331 0.08137 0.16633 0.18932 0.47689 Eigenvalues --- 0.49631 0.53474 0.995751000.000001000.00000 RFO step: Lambda=-4.53418018D-05. Quartic linear search produced a step of 0.91611. Iteration 1 RMS(Cart)= 0.01589985 RMS(Int)= 0.00044050 Iteration 2 RMS(Cart)= 0.00038621 RMS(Int)= 0.00003304 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003304 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04913 -0.00245 -0.00036 -0.00444 -0.00480 2.04433 R2 2.04598 -0.00217 -0.00016 -0.00392 -0.00408 2.04190 R3 2.34314 -0.00532 -0.00781 -0.00389 -0.01171 2.33143 R4 1.81845 0.00106 0.00066 0.00040 0.00106 1.81951 A1 2.10769 0.00084 0.00510 -0.00294 0.00210 2.10979 A2 2.10077 0.00081 -0.00863 0.00680 -0.00189 2.09888 A3 2.05834 0.00117 0.00552 -0.00290 0.00256 2.06089 A4 2.38876 0.00092 0.04697 0.00459 0.05155 2.44031 D1 1.39626 -0.01653 0.00000 0.00000 0.00000 1.39626 D2 -1.93737 -0.00010 0.01180 0.00523 0.01704 -1.92033 Item Value Threshold Converged? Maximum Force 0.005320 0.000450 NO RMS Force 0.002137 0.000300 NO Maximum Displacement 0.028976 0.001800 NO RMS Displacement 0.015832 0.001200 NO Predicted change in Energy=-7.597186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 3 20:05:47 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552143 -0.066965 0.315457 2 1 0 0.548203 -0.178998 1.391447 3 1 0 1.462153 -0.197251 -0.252384 4 8 0 -0.510934 0.023904 -0.303996 5 1 0 -1.184423 0.678095 -0.517339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081814 0.000000 3 H 1.080526 1.880910 0.000000 4 O 1.233740 2.009346 1.986114 0.000000 5 H 2.065024 2.716627 2.800142 0.962843 0.000000 Stoichiometry CH3O(1+) Framework group C1[X(CH3O)] Deg. of freedom 9 Full point group C1 NOp 1 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 -0.633668 0.010155 0.040091 2 1 0 -1.159804 0.952785 -0.030277 3 1 0 -1.172823 -0.926118 0.055608 4 8 0 0.592962 -0.028091 -0.086524 5 1 0 1.390940 0.137129 0.426311 --------------------------------------------------------------------- Rotational constants (GHZ): 239.6380599 32.7575549 29.8377714 Isotopes: C-12,H-1,H-1,O-16,H-1 Leave Link 202 at Wed Aug 3 20:05:47 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 68 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 37.2994229698 Hartrees. Leave Link 301 at Wed Aug 3 20:05:47 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Aug 3 20:05:48 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 3 20:05:49 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Aug 3 20:05:49 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 659325. IEnd= 7200 IEndB= 7200 NGot= 30000000 MDV= 29774608 LenX= 29774608 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=-0.151419408875279D+03 DIIS: error= 1.82D-03 at cycle 1. RMSDP=3.71D-04 MaxDP=3.24D-03 Cycle 2 Pass 1 IDiag 1: E=-0.151419670098856D+03 Delta-E= -0.000261223577 DIIS: error= 4.02D-04 at cycle 2. Coeff: 0.195D+00-0.120D+01 RMSDP=1.51D-04 MaxDP=1.03D-03 Cycle 3 Pass 1 IDiag 1: E=-0.151419703436173D+03 Delta-E= -0.000033337317 DIIS: error= 2.29D-04 at cycle 3. Coeff: 0.387D-01 0.618D-01-0.110D+01 RMSDP=5.54D-05 MaxDP=3.69D-04 Cycle 4 Pass 1 IDiag 1: E=-0.151419707329641D+03 Delta-E= -0.000003893468 DIIS: error= 1.22D-04 at cycle 4. Coeff:-0.133D-01 0.130D+00-0.118D+00-0.998D+00 RMSDP=2.14D-05 MaxDP=1.89D-04 Cycle 5 Pass 1 IDiag 1: E=-0.151419707878733D+03 Delta-E= -0.000000549092 DIIS: error= 4.96D-05 at cycle 5. Coeff:-0.689D-02 0.708D-02 0.156D+00-0.198D+00-0.958D+00 RMSDP=7.61D-06 MaxDP=6.55D-05 Cycle 6 Pass 1 IDiag 1: E=-0.151419707948498D+03 Delta-E= -0.000000069765 DIIS: error= 1.18D-05 at cycle 6. Coeff: 0.131D-02-0.105D-01 0.155D-02 0.598D-01 0.123D+00-0.118D+01 RMSDP=2.14D-06 MaxDP=2.78D-05 Cycle 7 Pass 1 IDiag 1: E=-0.151419707955221D+03 Delta-E= -0.000000006723 DIIS: error= 3.37D-06 at cycle 7. Coeff: 0.507D-03 0.110D-02-0.152D-01 0.476D-02 0.126D+00 0.111D+00 Coeff:-0.123D+01 RMSDP=1.05D-06 MaxDP=1.09D-05 Cycle 8 Pass 1 IDiag 1: E=-0.151419707956374D+03 Delta-E= -0.000000001153 DIIS: error= 1.25D-06 at cycle 8. Coeff:-0.255D-03 0.764D-03 0.310D-02-0.844D-02-0.358D-01 0.679D-01 Coeff: 0.279D+00-0.131D+01 RMSDP=3.58D-07 MaxDP=3.41D-06 Cycle 9 Pass 1 IDiag 1: E=-0.151419707956515D+03 Delta-E= -0.000000000142 DIIS: error= 6.20D-07 at cycle 9. Coeff: 0.919D-04-0.461D-03-0.615D-03 0.454D-02 0.103D-01-0.481D-01 Coeff:-0.515D-01 0.805D+00-0.172D+01 RMSDP=2.08D-07 MaxDP=2.13D-06 Cycle 10 Pass 1 IDiag 1: E=-0.151419707956551D+03 Delta-E= -0.000000000036 DIIS: error= 1.87D-07 at cycle 10. Coeff:-0.675D-05 0.109D-03-0.178D-03-0.737D-03 0.416D-03 0.121D-01 Coeff:-0.219D-01-0.158D+00 0.762D+00-0.159D+01 RMSDP=7.93D-08 MaxDP=7.61D-07 Cycle 11 Pass 1 IDiag 1: E=-0.151419707956555D+03 Delta-E= -0.000000000004 DIIS: error= 3.03D-08 at cycle 11. Coeff:-0.611D-05 0.353D-06 0.128D-03-0.113D-03-0.124D-02 0.466D-03 Coeff: 0.119D-01-0.183D-01-0.993D-01 0.494D+00-0.139D+01 RMSDP=1.38D-08 MaxDP=1.11D-07 Cycle 12 Pass 1 IDiag 1: E=-0.151419707956555D+03 Delta-E= 0.000000000000 DIIS: error= 8.76D-09 at cycle 12. Coeff: 0.169D-05-0.212D-05-0.361D-04 0.745D-04 0.349D-03-0.525D-03 Coeff:-0.349D-02 0.150D-01-0.336D-02-0.102D+00 0.580D+00-0.149D+01 RMSDP=2.95D-09 MaxDP=2.17D-08 SCF Done: E(RHF) = -114.120284987 A.U. after 12 cycles Convg = 0.2952D-08 -V/T = 2.0021 S**2 = 0.0000 KE= 1.138766729765D+02 PE=-3.378680089662D+02 EE= 7.257162803318D+01 Leave Link 502 at Wed Aug 3 20:05:49 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Aug 3 20:05:50 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Aug 3 20:05:50 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. 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 Wed Aug 3 20:05:50 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004065993 -0.013549271 0.004863524 2 1 0.000357901 0.008180093 0.000235580 3 1 -0.000339673 -0.000035755 0.000462113 4 8 0.010209389 0.008599847 -0.015875421 5 1 -0.006161624 -0.003194914 0.010314203 ------------------------------------------------------------------- Cartesian Forces: Max 0.015875421 RMS 0.007641861 Leave Link 716 at Wed Aug 3 20:05:50 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014345552 RMS 0.004564431 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 Trust test= 9.04D-01 RLast= 5.60D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.48490 R2 0.00994 0.48950 R3 -0.00941 -0.00780 0.94007 R4 0.01990 0.02189 -0.00628 0.50154 A1 -0.00730 -0.00858 -0.00835 0.00158 0.16600 A2 0.00535 0.00162 0.01245 -0.01725 -0.00062 A3 0.01362 0.01373 0.00747 0.01861 0.00125 A4 0.00625 0.00562 0.10811 0.01423 -0.00415 D1 -0.01155 0.00336 0.01300 -0.01416 -0.02305 D2 0.00396 -0.00094 0.02112 -0.00189 0.00252 A2 A3 A4 D1 D2 A2 0.18767 A3 -0.00864 0.17494 A4 0.00312 -0.00138 0.04841 D1 -0.05236 -0.02431 -0.00486 0.23488 D2 0.02470 0.00271 -0.01596 -0.10529 0.07438 Eigenvalues --- 0.02731 0.08233 0.16550 0.19150 0.47073 Eigenvalues --- 0.47723 0.53176 0.954081000.000001000.00000 RFO step: Lambda=-2.07122490D-06. Quartic linear search produced a step of 0.06038. Iteration 1 RMS(Cart)= 0.00117605 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04433 -0.00061 -0.00029 -0.00103 -0.00132 2.04301 R2 2.04190 -0.00052 -0.00025 -0.00088 -0.00113 2.04077 R3 2.33143 -0.00030 -0.00071 0.00017 -0.00053 2.33090 R4 1.81951 -0.00015 0.00006 -0.00034 -0.00027 1.81924 A1 2.10979 0.00049 0.00013 -0.00193 -0.00181 2.10799 A2 2.09888 0.00080 -0.00011 0.00055 0.00043 2.09931 A3 2.06089 0.00092 0.00015 0.00105 0.00121 2.06210 A4 2.44031 0.00002 0.00311 -0.00148 0.00163 2.44194 D1 1.39626 -0.01435 0.00000 0.00000 0.00000 1.39626 D2 -1.92033 -0.00025 0.00103 -0.00228 -0.00125 -1.92158 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.002080 0.001800 NO RMS Displacement 0.001176 0.001200 YES Predicted change in Energy=-1.265237D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 3 20:05:50 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549089 -0.071985 0.310426 2 1 0 0.545760 -0.184604 1.385654 3 1 0 1.459072 -0.203059 -0.256136 4 8 0 -0.513828 0.019226 -0.308692 5 1 0 -1.188045 0.672357 -0.522330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081115 0.000000 3 H 1.079927 1.878818 0.000000 4 O 1.233458 2.008751 1.986078 0.000000 5 H 2.065227 2.716774 2.800793 0.962700 0.000000 Stoichiometry CH3O(1+) Framework group C1[X(CH3O)] Deg. of freedom 9 Full point group C1 NOp 1 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 -0.633506 0.010170 0.040189 2 1 0 -1.159712 0.951928 -0.030573 3 1 0 -1.173596 -0.924882 0.055139 4 8 0 0.592846 -0.028127 -0.086350 5 1 0 1.391570 0.136953 0.425098 --------------------------------------------------------------------- Rotational constants (GHZ): 240.2459751 32.7632547 29.8470854 Isotopes: C-12,H-1,H-1,O-16,H-1 Leave Link 202 at Wed Aug 3 20:05:50 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions 68 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 37.3090909462 Hartrees. Leave Link 301 at Wed Aug 3 20:05:50 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l302.exe) One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Aug 3 20:05:51 2005, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 3 20:05:51 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Aug 3 20:05:52 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 659325. IEnd= 7200 IEndB= 7200 NGot= 30000000 MDV= 29774608 LenX= 29774608 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=-0.151429376668820D+03 DIIS: error= 7.98D-05 at cycle 1. RMSDP=1.91D-05 MaxDP=1.35D-04 Cycle 2 Pass 1 IDiag 1: E=-0.151429377240567D+03 Delta-E= -0.000000571747 DIIS: error= 1.65D-05 at cycle 2. Coeff: 0.569D-01-0.106D+01 RMSDP=5.08D-06 MaxDP=3.99D-05 Cycle 3 Pass 1 IDiag 1: E=-0.151429377282500D+03 Delta-E= -0.000000041933 DIIS: error= 6.51D-06 at cycle 3. Coeff: 0.429D-01 0.315D-01-0.107D+01 RMSDP=1.93D-06 MaxDP=1.29D-05 Cycle 4 Pass 1 IDiag 1: E=-0.151429377288178D+03 Delta-E= -0.000000005678 DIIS: error= 2.84D-06 at cycle 4. Coeff:-0.595D-02 0.703D-01 0.746D-01-0.114D+01 RMSDP=7.77D-07 MaxDP=5.12D-06 Cycle 5 Pass 1 IDiag 1: E=-0.151429377288911D+03 Delta-E= -0.000000000733 DIIS: error= 1.10D-06 at cycle 5. Coeff:-0.221D-02-0.145D-01 0.649D-01 0.259D+00-0.131D+01 RMSDP=2.97D-07 MaxDP=2.07D-06 Cycle 6 Pass 1 IDiag 1: E=-0.151429377289000D+03 Delta-E= -0.000000000089 DIIS: error= 3.89D-07 at cycle 6. Coeff: 0.655D-03-0.127D-02-0.173D-01 0.358D-01 0.177D+00-0.119D+01 RMSDP=6.69D-08 MaxDP=9.76D-07 Cycle 7 Pass 1 IDiag 1: E=-0.151429377289006D+03 Delta-E= -0.000000000006 DIIS: error= 1.30D-07 at cycle 7. Coeff: 0.524D-03 0.138D-02-0.134D-01-0.212D-01 0.233D+00-0.305D+00 Coeff:-0.896D+00 RMSDP=2.66D-08 MaxDP=2.85D-07 Cycle 8 Pass 1 IDiag 1: E=-0.151429377289006D+03 Delta-E= -0.000000000001 DIIS: error= 2.73D-08 at cycle 8. Coeff:-0.113D-03 0.129D-03 0.266D-02-0.535D-02-0.324D-01 0.146D+00 Coeff: 0.361D-02-0.111D+01 RMSDP=7.60D-09 MaxDP=8.01D-08 SCF Done: E(RHF) = -114.120286343 A.U. after 8 cycles Convg = 0.7601D-08 -V/T = 2.0021 S**2 = 0.0000 KE= 1.138793324061D+02 PE=-3.378877272561D+02 EE= 7.257901756107D+01 Leave Link 502 at Wed Aug 3 20:05:52 2005, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g98/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Aug 3 20:05:53 2005, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Aug 3 20:05:53 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l703.exe) Compute integral first derivatives. 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 Wed Aug 3 20:05:53 2005, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004077099 -0.013657329 0.004934993 2 1 0.000233911 0.008203855 0.000788013 3 1 -0.000052089 0.000000661 0.000031093 4 8 0.010131262 0.008545954 -0.016047796 5 1 -0.006235985 -0.003093141 0.010293696 ------------------------------------------------------------------- Cartesian Forces: Max 0.016047796 RMS 0.007672917 Leave Link 716 at Wed Aug 3 20:05:53 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014430994 RMS 0.004582238 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 6 7 Trust test= 1.07D+00 RLast= 3.54D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.46168 R2 -0.00995 0.47226 R3 -0.02605 -0.02174 0.94029 R4 0.01565 0.01816 -0.01710 0.50313 A1 -0.01855 -0.01776 -0.01953 0.00132 0.16036 A2 0.01071 0.00634 0.01596 -0.01568 0.00099 A3 0.00715 0.00834 0.00593 0.01789 -0.00123 A4 0.00205 0.00191 0.11047 0.01340 -0.00611 D1 -0.00432 0.00805 0.01932 -0.01744 -0.01700 D2 0.00287 -0.00158 0.01844 -0.00286 0.00090 A2 A3 A4 D1 D2 A2 0.18766 A3 -0.01087 0.18369 A4 0.00187 0.00221 0.04904 D1 -0.05051 -0.02850 -0.00527 0.23007 D2 0.02637 -0.00043 -0.01639 -0.10245 0.07407 Eigenvalues --- 0.02746 0.08067 0.16231 0.19758 0.44855 Eigenvalues --- 0.47714 0.51458 0.957731000.000001000.00000 RFO step: Lambda=-4.50618809D-08. Quartic linear search produced a step of 0.08466. Iteration 1 RMS(Cart)= 0.00025044 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Iteration 1 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 2.04301 -0.00007 -0.00011 -0.00005 -0.00017 2.04284 R2 2.04077 -0.00006 -0.00010 -0.00004 -0.00014 2.04063 R3 2.33090 -0.00007 -0.00005 0.00005 0.00001 2.33090 R4 1.81924 -0.00002 -0.00002 0.00003 0.00001 1.81925 A1 2.10799 0.00074 -0.00015 -0.00006 -0.00022 2.10777 A2 2.09931 0.00079 0.00004 0.00024 0.00027 2.09959 A3 2.06210 0.00072 0.00010 -0.00021 -0.00011 2.06199 A4 2.44194 -0.00003 0.00014 -0.00087 -0.00073 2.44121 D1 1.39626 -0.01443 0.00000 0.00000 0.00000 1.39626 D2 -1.92158 -0.00013 -0.00011 -0.00026 -0.00037 -1.92195 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-3.083833D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0799 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2335 -DE/DX = -0.0001 ! ! R4 R(4,5) 0.9627 -DE/DX = 0. ! ! A1 A(2,1,3) 120.7788 -DE/DX = 0.0007 ! ! A2 A(2,1,4) 120.2818 -DE/DX = 0.0008 ! ! A3 A(3,1,4) 118.1495 -DE/DX = 0.0007 ! ! A4 A(1,4,5) 139.9128 -DE/DX = 0. ! ! D1 D(2,1,4,5) 80. -DE/DX = -0.0144 ! ! D2 D(3,1,4,5) -110.0987 -DE/DX = -0.0001 ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Aug 3 20:05:53 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549048 -0.072373 0.310414 2 1 0 0.545719 -0.184991 1.385642 3 1 0 1.459031 -0.203447 -0.256148 4 8 0 -0.513869 0.018838 -0.308704 5 1 0 -1.188086 0.671969 -0.522342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081115 0.000000 3 H 1.079927 1.878818 0.000000 4 O 1.233458 2.008751 1.986078 0.000000 5 H 2.065227 2.716774 2.800793 0.962700 0.000000 Stoichiometry CH3O(1+) Framework group C1[X(CH3O)] Deg. of freedom 9 Full point group C1 NOp 1 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 -0.633506 0.010170 0.040189 2 1 0 -1.159712 0.951928 -0.030573 3 1 0 -1.173596 -0.924882 0.055139 4 8 0 0.592846 -0.028127 -0.086350 5 1 0 1.391570 0.136953 0.425098 --------------------------------------------------------------------- Rotational constants (GHZ): 240.2459751 32.7632547 29.8470854 Isotopes: C-12,H-1,H-1,O-16,H-1 Leave Link 202 at Wed Aug 3 20:05:53 2005, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.92864 -11.68871 -1.77046 -1.26117 -1.06738 Alpha occ. eigenvalues -- -1.01742 -0.90645 -0.78495 Alpha virt. eigenvalues -- -0.20554 -0.02614 0.01653 0.08884 0.13938 Alpha virt. eigenvalues -- 0.45962 0.51224 0.55284 0.55858 0.80911 Alpha virt. eigenvalues -- 0.84614 0.87777 0.90112 0.98282 1.13702 Alpha virt. eigenvalues -- 1.29785 1.44576 1.59217 1.79421 1.81488 Alpha virt. eigenvalues -- 1.95310 2.13134 2.30591 2.59351 2.73759 Alpha virt. eigenvalues -- 2.95521 3.90454 4.15773 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.620278 0.370148 0.372419 0.358974 -0.007195 2 H 0.370148 0.371322 -0.023440 -0.033720 0.000007 3 H 0.372419 -0.023440 0.365594 -0.035399 0.001036 4 O 0.358974 -0.033720 -0.035399 7.996436 0.240083 5 H -0.007195 0.000007 0.001036 0.240083 0.160541 Total atomic charges: 1 1 C 0.285376 2 H 0.315682 3 H 0.319789 4 O -0.526374 5 H 0.605528 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.920847 2 H 0.000000 3 H 0.000000 4 O 0.079153 5 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 59.1961 Charge= 1.0000 electrons Dipole moment (Debye): X= -0.96619416 Y= 0.47618414 Z= 1.37921580 Tot= 1.75000535 Quadrupole moment (Debye-Ang): XX= -3.11333146 YY= -9.42584853 ZZ= -9.82880743 XY= 0.61268643 XZ= 1.73248864 YZ= 0.10297424 Octapole moment (Debye-Ang**2): XXX= 6.18095554 YYY= 0.23020004 ZZZ= 0.86227755 XYY= -1.85461742 XXY= 0.86975301 XXZ= 2.71909615 XZZ= 0.96177909 YZZ= 0.13358654 YYZ= 0.19234612 XYZ= 0.37072446 Hexadecapole moment (Debye-Ang**3): XXXX= -26.28340292 YYYY= -12.20460004 ZZZZ= -7.86452577 XXXY= 1.44819774 XXXZ= 4.26384127 YYYX= 0.29002633 YYYZ= -0.07339136 ZZZX= 1.13622747 ZZZY= 0.10835203 XXYY= -6.39438593 XXZZ= -6.97836965 YYZZ= -3.84970618 XXYZ= 0.20579844 YYXZ= 0.35950343 ZZXY= 0.20493301 N-N= 3.730909094622D+01 E-N=-3.378877269582D+02 KE= 1.138793324061D+02 Leave Link 601 at Wed Aug 3 20:05:54 2005, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g98/l9999.exe) 1\1\GINC-\FOpt\RHF\6-31G(d)\C1H3O1(1+)\\03-Aug-2005\0\\#P RHF/6-31G(D) SCFCYC=50 OPT=MODREDUNDANT\\CH2OH+ RHF/6-31G(d) (Geometry optimization)\\1,1\C,0.5490477355,-0.0723728692,0.3104135905\H,0.5457 18525,-0.1849913076,1.3856415092\H,1.4590313404,-0.2034465727,-0.25614 84643\O,-0.513868797,0.018838207,-0.3087040493\H,-1.1880859028,0.67196 94395,-0.5223421936\\Version=x86-Linux-G98RevA.7\HF=-114.1202863\RMSD= 7.601e-09\RMSF=7.673e-03\Dipole=0.3379828,0.475778,0.3652872\PG=C01 [X (C1H3O1)]\\@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 0 minutes 22.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 98. 23.755u 20.990s 0:44.86 99.7% 0+0k 0+0io 54496pf+0w Files used were: ¹ç·× 0