Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359159/Gau-11846.inp" -scrdir="/scratch/webmo-13362/359159/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11847. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 6-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------- Methanol (CH4O) --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.40702 B2 0.9423 B3 1.11498 B4 1.11492 B5 1.11492 A1 107.38094 A2 108.69175 A3 108.70003 A4 108.70003 D1 180. D2 -59.82872 D3 59.82872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.407 estimate D2E/DX2 ! ! R2 R(1,4) 1.115 estimate D2E/DX2 ! ! R3 R(1,5) 1.1149 estimate D2E/DX2 ! ! R4 R(1,6) 1.1149 estimate D2E/DX2 ! ! R5 R(2,3) 0.9423 estimate D2E/DX2 ! ! A1 A(2,1,4) 108.6918 estimate D2E/DX2 ! ! A2 A(2,1,5) 108.7 estimate D2E/DX2 ! ! A3 A(2,1,6) 108.7 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.3771 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.3771 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.9474 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.3809 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,3) -59.8287 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 59.8287 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.407020 3 1 0 0.899277 0.000000 1.688508 4 1 0 -1.056174 0.000000 -0.357326 5 1 0 0.530762 0.912992 -0.357457 6 1 0 0.530762 -0.912992 -0.357457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407020 0.000000 3 H 1.913050 0.942303 0.000000 4 H 1.114982 2.056312 2.830058 0.000000 5 H 1.114916 2.056366 2.270536 1.830824 0.000000 6 H 1.114916 2.056366 2.270536 1.830824 1.825984 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050257 0.659580 0.000000 2 8 0 -0.050257 -0.747441 0.000000 3 1 0 0.849020 -1.028929 0.000000 4 1 0 -1.106431 1.016905 0.000000 5 1 0 0.480504 1.017037 0.912992 6 1 0 0.480504 1.017037 -0.912992 --------------------------------------------------------------------- Rotational constants (GHZ): 122.8626863 25.3280391 24.4068996 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4453613980 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.30D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1134906. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -115.032374639 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 36 NOA= 7 NOB= 7 NVA= 29 NVB= 29 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1076995971D-01 E2= -0.3787965217D-01 alpha-beta T2 = 0.6855446782D-01 E2= -0.2348689323D+00 beta-beta T2 = 0.1076995971D-01 E2= -0.3787965217D-01 ANorm= 0.1044075853D+01 E2 = -0.3106282366D+00 EUMP2 = -0.11534300287563D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1118528. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.07D-03 Max=3.30D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.88D-03 Max=1.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.66D-04 Max=2.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.60D-04 Max=1.06D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.73D-05 Max=1.17D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.79D-06 Max=2.37D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.34D-07 Max=4.17D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.00D-07 Max=5.89D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.43D-09 Max=4.21D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-09 Max=5.96D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.25D-10 Max=5.89D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.64D-11 Max=6.53D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55418 -11.27872 -1.36016 -0.91601 -0.68863 Alpha occ. eigenvalues -- -0.61825 -0.59183 -0.49561 -0.44017 Alpha virt. eigenvalues -- 0.22272 0.27825 0.31722 0.31939 0.38197 Alpha virt. eigenvalues -- 0.77977 0.78038 0.79311 1.04630 1.11098 Alpha virt. eigenvalues -- 1.12876 1.17867 1.18427 1.24803 1.27498 Alpha virt. eigenvalues -- 1.41026 1.71870 1.76552 1.86751 2.03160 Alpha virt. eigenvalues -- 2.38964 2.42750 2.49804 2.67769 2.70653 Alpha virt. eigenvalues -- 2.81581 3.16797 4.13085 4.62499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807203 0.209325 -0.027330 0.395687 0.391087 0.391087 2 O 0.209325 8.366935 0.265164 -0.033583 -0.042081 -0.042081 3 H -0.027330 0.265164 0.328772 0.005095 -0.004308 -0.004308 4 H 0.395687 -0.033583 0.005095 0.518848 -0.030144 -0.030144 5 H 0.391087 -0.042081 -0.004308 -0.030144 0.585632 -0.039975 6 H 0.391087 -0.042081 -0.004308 -0.030144 -0.039975 0.585632 Mulliken charges: 1 1 C -0.167059 2 O -0.723679 3 H 0.436917 4 H 0.174242 5 H 0.139790 6 H 0.139790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.286762 2 O -0.286762 Electronic spatial extent (au): = 83.5138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5345 Y= 1.1058 Z= 0.0000 Tot= 1.8914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5533 YY= -13.3728 ZZ= -13.6717 XY= -2.2689 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3127 YY= -0.5069 ZZ= -0.8058 XY= -2.2689 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2769 YYY= -3.8347 ZZZ= 0.0000 XYY= 2.1872 XXY= -2.1778 XXZ= 0.0000 XZZ= 0.7391 YZZ= -0.5999 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.7154 YYYY= -60.1688 ZZZZ= -19.4492 XXXY= -1.3418 XXXZ= 0.0000 YYYX= -1.5707 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.7694 XXZZ= -6.6900 YYZZ= -13.6889 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7918 N-N= 4.044536139795D+01 E-N=-3.518120751926D+02 KE= 1.147437149790D+02 Symmetry A' KE= 1.081789020013D+02 Symmetry A" KE= 6.564812977783D+00 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008121104 0.000000000 -0.011818589 2 8 -0.035531860 0.000000000 0.007083482 3 1 0.027345809 0.000000000 0.009193929 4 1 0.016214472 0.000000000 0.006139401 5 1 -0.008074763 -0.010789711 -0.005299111 6 1 -0.008074763 0.010789711 -0.005299111 ------------------------------------------------------------------- Cartesian Forces: Max 0.035531860 RMS 0.013061061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028843634 RMS 0.012102929 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44477 R2 0.00000 0.32078 R3 0.00000 0.00000 0.32085 R4 0.00000 0.00000 0.00000 0.32085 R5 0.00000 0.00000 0.00000 0.00000 0.59461 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 D2 D3 A6 0.16000 A7 0.00000 0.16000 D1 0.00000 0.00000 0.01599 D2 0.00000 0.00000 0.00000 0.01599 D3 0.00000 0.00000 0.00000 0.00000 0.01599 ITU= 0 Eigenvalues --- 0.01599 0.10588 0.10605 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.32078 0.32085 0.32085 Eigenvalues --- 0.44477 0.59461 RFO step: Lambda=-7.17207683D-03 EMin= 1.59891279D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06511161 RMS(Int)= 0.00301821 Iteration 2 RMS(Cart)= 0.00216034 RMS(Int)= 0.00194992 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00194992 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00194992 ClnCor: largest displacement from symmetrization is 9.15D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65888 0.01628 0.00000 0.03602 0.03602 2.69490 R2 2.10701 -0.01733 0.00000 -0.05283 -0.05283 2.05418 R3 2.10689 -0.01098 0.00000 -0.03348 -0.03348 2.07341 R4 2.10689 -0.01098 0.00000 -0.03348 -0.03348 2.07341 R5 1.78070 0.02884 0.00000 0.04793 0.04793 1.82863 A1 1.89703 -0.00722 0.00000 -0.05004 -0.04959 1.84744 A2 1.89717 0.01339 0.00000 0.08352 0.08110 1.97828 A3 1.89717 0.01339 0.00000 0.08352 0.08110 1.97828 A4 1.92644 -0.00607 0.00000 -0.04339 -0.04296 1.88349 A5 1.92644 -0.00607 0.00000 -0.04339 -0.04296 1.88349 A6 1.91894 -0.00678 0.00000 -0.02633 -0.03071 1.88823 A7 1.87415 0.00108 0.00000 0.00645 0.00645 1.88060 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04421 -0.00371 0.00000 -0.03275 -0.03633 -1.08054 D3 1.04421 0.00371 0.00000 0.03275 0.03633 1.08054 Item Value Threshold Converged? Maximum Force 0.028844 0.000450 NO RMS Force 0.012103 0.000300 NO Maximum Displacement 0.118778 0.001800 NO RMS Displacement 0.064398 0.001200 NO Predicted change in Energy=-3.732131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023430 0.000000 0.003089 2 8 0 -0.019857 0.000000 1.428512 3 1 0 0.892364 0.000000 1.751363 4 1 0 -1.012768 0.000000 -0.325413 5 1 0 0.510728 0.888711 -0.417131 6 1 0 0.510728 -0.888711 -0.417131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426080 0.000000 3 H 1.952308 0.967667 0.000000 4 H 1.087024 2.015472 2.818249 0.000000 5 H 1.097202 2.116064 2.374410 1.766142 0.000000 6 H 1.097202 2.116064 2.374410 1.766142 1.777421 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045808 0.664622 0.000000 2 8 0 -0.045808 -0.761458 0.000000 3 1 0 0.875792 -1.056471 0.000000 4 1 0 -1.091500 0.961520 0.000000 5 1 0 0.428510 1.099441 0.888711 6 1 0 0.428510 1.099441 -0.888711 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4569478 24.5663748 23.7019398 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1531955449 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.37D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/359159/Gau-11847.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000000 0.000000 -0.008944 Ang= -1.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1134906. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -115.033975848 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0027 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 36 NOA= 7 NOB= 7 NVA= 29 NVB= 29 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1090700258D-01 E2= -0.3809415680D-01 alpha-beta T2 = 0.6904440674D-01 E2= -0.2358477775D+00 beta-beta T2 = 0.1090700258D-01 E2= -0.3809415680D-01 ANorm= 0.1044441675D+01 E2 = -0.3120360911D+00 EUMP2 = -0.11534601193877D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1118448. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.24D-03 Max=3.46D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.90D-03 Max=1.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.95D-04 Max=2.82D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.76D-04 Max=1.14D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.95D-05 Max=1.44D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.12D-06 Max=2.03D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.13D-07 Max=4.81D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.18D-07 Max=7.37D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.25D-08 Max=5.21D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.09D-09 Max=9.67D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.94D-10 Max=1.14D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=4.84D-11 Max=2.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001047175 0.000000000 -0.001197447 2 8 -0.000896729 0.000000000 -0.003303505 3 1 0.002619289 0.000000000 0.000348520 4 1 -0.002249786 0.000000000 -0.000596761 5 1 0.000787201 0.000797946 0.002374597 6 1 0.000787201 -0.000797946 0.002374597 ------------------------------------------------------------------- Cartesian Forces: Max 0.003303505 RMS 0.001498847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003284129 RMS 0.001979196 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.01D-03 DEPred=-3.73D-03 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3293D-01 Trust test= 8.06D-01 RLast= 1.78D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45280 R2 -0.00673 0.32610 R3 -0.00099 0.00003 0.31899 R4 -0.00099 0.00003 -0.00186 0.31899 R5 -0.00470 0.00739 0.00914 0.00914 0.56037 A1 -0.00193 0.00124 -0.00069 -0.00069 0.00512 A2 0.00899 -0.00798 -0.00223 -0.00223 -0.00043 A3 0.00899 -0.00798 -0.00223 -0.00223 -0.00043 A4 -0.00206 0.00148 -0.00037 -0.00037 0.00390 A5 -0.00206 0.00148 -0.00037 -0.00037 0.00390 A6 -0.00993 0.00967 0.00459 0.00459 -0.00872 A7 0.00248 -0.00244 -0.00119 -0.00119 0.00238 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00999 0.01012 0.00560 0.00560 -0.01303 D3 0.00999 -0.01012 -0.00560 -0.00560 0.01303 A1 A2 A3 A4 A5 A1 0.16003 A2 -0.00268 0.16943 A3 -0.00268 0.00943 0.16943 A4 0.00020 -0.00266 -0.00266 0.16033 A5 0.00020 -0.00266 -0.00266 0.00033 0.16033 A6 0.00395 -0.00921 -0.00921 0.00361 0.00361 A7 -0.00101 0.00228 0.00228 -0.00092 -0.00092 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00443 -0.00871 -0.00871 0.00394 0.00394 D3 -0.00443 0.00871 0.00871 -0.00394 -0.00394 A6 A7 D1 D2 D3 A6 0.16656 A7 -0.00157 0.16037 D1 0.00000 0.00000 0.01599 D2 0.00492 -0.00113 0.00000 0.01877 D3 -0.00492 0.00113 0.00000 -0.00278 0.01877 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01599 0.10224 0.10607 0.15985 0.16000 Eigenvalues --- 0.16000 0.18913 0.31695 0.32085 0.32745 Eigenvalues --- 0.45444 0.56155 RFO step: Lambda=-1.13431019D-04 EMin= 1.59891279D-02 Quartic linear search produced a step of -0.12917. Iteration 1 RMS(Cart)= 0.01357169 RMS(Int)= 0.00019890 Iteration 2 RMS(Cart)= 0.00011865 RMS(Int)= 0.00015877 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015877 ClnCor: largest displacement from symmetrization is 7.49D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69490 -0.00301 -0.00465 -0.00058 -0.00523 2.68967 R2 2.05418 0.00232 0.00682 -0.00146 0.00537 2.05954 R3 2.07341 0.00009 0.00432 -0.00468 -0.00036 2.07305 R4 2.07341 0.00009 0.00432 -0.00468 -0.00036 2.07305 R5 1.82863 0.00259 -0.00619 0.01085 0.00466 1.83329 A1 1.84744 0.00147 0.00641 0.00274 0.00911 1.85655 A2 1.97828 -0.00328 -0.01048 -0.00730 -0.01759 1.96069 A3 1.97828 -0.00328 -0.01048 -0.00730 -0.01759 1.96069 A4 1.88349 0.00161 0.00555 0.00449 0.01000 1.89349 A5 1.88349 0.00161 0.00555 0.00449 0.01000 1.89349 A6 1.88823 0.00230 0.00397 0.00397 0.00829 1.89653 A7 1.88060 -0.00100 -0.00083 -0.00448 -0.00531 1.87529 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08054 0.00110 0.00469 0.00321 0.00820 -1.07234 D3 1.08054 -0.00110 -0.00469 -0.00321 -0.00820 1.07234 Item Value Threshold Converged? Maximum Force 0.003284 0.000450 NO RMS Force 0.001979 0.000300 NO Maximum Displacement 0.026208 0.001800 NO RMS Displacement 0.013633 0.001200 NO Predicted change in Energy=-1.184818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017827 0.000000 0.000910 2 8 0 -0.019287 0.000000 1.423740 3 1 0 0.898321 0.000000 1.738626 4 1 0 -1.019476 0.000000 -0.333462 5 1 0 0.513621 0.891217 -0.403263 6 1 0 0.513621 -0.891217 -0.403263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423313 0.000000 3 H 1.948057 0.970133 0.000000 4 H 1.089864 2.021914 2.823383 0.000000 5 H 1.097011 2.101475 2.351584 1.774690 0.000000 6 H 1.097011 2.101475 2.351584 1.774690 1.782433 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047223 0.664419 0.000000 2 8 0 -0.047223 -0.758895 0.000000 3 1 0 0.878284 -1.049747 0.000000 4 1 0 -1.092893 0.971628 0.000000 5 1 0 0.437863 1.081382 0.891217 6 1 0 0.437863 1.081382 -0.891217 --------------------------------------------------------------------- Rotational constants (GHZ): 127.3213902 24.7195397 23.8252547 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1949835265 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.35D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/359159/Gau-11847.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001461 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1134906. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -115.034161446 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0027 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 36 NOA= 7 NOB= 7 NVA= 29 NVB= 29 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1089605791D-01 E2= -0.3808287315D-01 alpha-beta T2 = 0.6900829067D-01 E2= -0.2358070456D+00 beta-beta T2 = 0.1089605791D-01 E2= -0.3808287315D-01 ANorm= 0.1044413906D+01 E2 = -0.3119727919D+00 EUMP2 = -0.11534613423781D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1118448. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.21D-03 Max=3.39D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.89D-03 Max=1.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.92D-04 Max=2.78D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.74D-04 Max=1.13D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.95D-05 Max=1.45D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.13D-06 Max=2.02D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.15D-07 Max=4.82D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-07 Max=7.27D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-08 Max=5.02D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.97D-09 Max=9.15D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.77D-10 Max=1.00D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-11 Max=2.25D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303058 0.000000000 -0.000792572 2 8 -0.000153612 0.000000000 0.000667926 3 1 -0.000009891 0.000000000 -0.000097249 4 1 -0.000097248 0.000000000 0.000121150 5 1 -0.000021154 0.000191229 0.000050373 6 1 -0.000021154 -0.000191229 0.000050373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792572 RMS 0.000269004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574746 RMS 0.000188248 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.22D-04 DEPred=-1.18D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 8.4853D-01 1.0440D-01 Trust test= 1.03D+00 RLast= 3.48D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46677 R2 -0.00982 0.32432 R3 0.00215 -0.00136 0.31939 R4 0.00215 -0.00136 -0.00146 0.31939 R5 -0.01613 0.00741 0.00642 0.00642 0.56427 A1 -0.00577 0.00060 -0.00192 -0.00192 0.00644 A2 0.01299 -0.00430 -0.00020 -0.00020 0.00181 A3 0.01299 -0.00430 -0.00020 -0.00020 0.00181 A4 -0.00254 -0.00139 -0.00121 -0.00121 0.00070 A5 -0.00254 -0.00139 -0.00121 -0.00121 0.00070 A6 -0.01618 0.00992 0.00292 0.00292 -0.00509 A7 0.00280 -0.00077 -0.00072 -0.00072 0.00433 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.01840 0.01384 0.00419 0.00419 -0.00404 D3 0.01840 -0.01384 -0.00419 -0.00419 0.00404 A1 A2 A3 A4 A5 A1 0.16015 A2 -0.00091 0.16185 A3 -0.00091 0.00185 0.16185 A4 -0.00153 0.00289 0.00289 0.15664 A5 -0.00153 0.00289 0.00289 -0.00336 0.15664 A6 0.00495 -0.00880 -0.00880 0.00239 0.00239 A7 0.00000 -0.00098 -0.00098 0.00126 0.00126 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00790 -0.01461 -0.01461 0.00651 0.00651 D3 -0.00790 0.01461 0.01461 -0.00651 -0.00651 A6 A7 D1 D2 D3 A6 0.16880 A7 -0.00086 0.15909 D1 0.00000 0.00000 0.01599 D2 0.00957 -0.00267 0.00000 0.02243 D3 -0.00957 0.00267 0.00000 -0.00644 0.02243 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01599 0.10579 0.10615 0.15719 0.16000 Eigenvalues --- 0.16000 0.17777 0.31718 0.32085 0.32470 Eigenvalues --- 0.46807 0.56760 RFO step: Lambda=-2.04643031D-06 EMin= 1.59891279D-02 Quartic linear search produced a step of -0.00132. Iteration 1 RMS(Cart)= 0.00073155 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 1.90D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68967 0.00057 0.00001 0.00123 0.00124 2.69091 R2 2.05954 0.00006 -0.00001 0.00023 0.00022 2.05977 R3 2.07305 0.00013 0.00000 0.00039 0.00039 2.07344 R4 2.07305 0.00013 0.00000 0.00039 0.00039 2.07344 R5 1.83329 -0.00004 -0.00001 -0.00001 -0.00002 1.83327 A1 1.85655 -0.00023 -0.00001 -0.00157 -0.00158 1.85496 A2 1.96069 -0.00006 0.00002 -0.00047 -0.00045 1.96024 A3 1.96069 -0.00006 0.00002 -0.00047 -0.00045 1.96024 A4 1.89349 0.00007 -0.00001 0.00030 0.00029 1.89377 A5 1.89349 0.00007 -0.00001 0.00030 0.00029 1.89377 A6 1.89653 0.00022 -0.00001 0.00188 0.00187 1.89840 A7 1.87529 -0.00016 0.00001 -0.00108 -0.00107 1.87422 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07234 -0.00010 -0.00001 -0.00089 -0.00090 -1.07324 D3 1.07234 0.00010 0.00001 0.00089 0.00090 1.07324 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.001448 0.001800 YES RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-1.023202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018274 0.000000 0.000396 2 8 0 -0.019616 0.000000 1.423862 3 1 0 0.898152 0.000000 1.738253 4 1 0 -1.019493 0.000000 -0.332921 5 1 0 0.513655 0.891983 -0.403151 6 1 0 0.513655 -0.891983 -0.403151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423970 0.000000 3 H 1.947905 0.970124 0.000000 4 H 1.089981 2.021396 2.822610 0.000000 5 H 1.097217 2.101901 2.351400 1.775136 0.000000 6 H 1.097217 2.101901 2.351400 1.775136 1.783966 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047138 0.664824 0.000000 2 8 0 -0.047138 -0.759146 0.000000 3 1 0 0.878672 -1.049005 0.000000 4 1 0 -1.093406 0.970410 0.000000 5 1 0 0.437330 1.081409 0.891983 6 1 0 0.437330 1.081409 -0.891983 --------------------------------------------------------------------- Rotational constants (GHZ): 127.2111683 24.7055739 23.8146022 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1849197024 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.35D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/359159/Gau-11847.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000151 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1134906. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -115.034127808 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0027 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 36 NOA= 7 NOB= 7 NVA= 29 NVB= 29 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1089889470D-01 E2= -0.3808519129D-01 alpha-beta T2 = 0.6903398156D-01 E2= -0.2358372232D+00 beta-beta T2 = 0.1089889470D-01 E2= -0.3808519129D-01 ANorm= 0.1044428921D+01 E2 = -0.3120076057D+00 EUMP2 = -0.11534613541380D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1118448. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.21D-03 Max=3.38D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.89D-03 Max=1.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.92D-04 Max=2.78D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.75D-04 Max=1.13D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.95D-05 Max=1.45D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.14D-06 Max=2.02D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.17D-07 Max=4.83D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.18D-07 Max=7.27D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-08 Max=5.05D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.98D-09 Max=9.19D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.79D-10 Max=1.01D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-11 Max=2.27D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010060 0.000000000 -0.000375949 2 8 0.000021621 0.000000000 0.000289073 3 1 0.000001457 0.000000000 0.000010363 4 1 0.000025260 0.000000000 -0.000008080 5 1 -0.000029199 -0.000040982 0.000042296 6 1 -0.000029199 0.000040982 0.000042296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375949 RMS 0.000114243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298716 RMS 0.000082146 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.18D-06 DEPred=-1.02D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-03 DXNew= 8.4853D-01 1.0053D-02 Trust test= 1.15D+00 RLast= 3.35D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35467 R2 -0.01474 0.32616 R3 -0.00387 0.00379 0.33170 R4 -0.00387 0.00379 0.01085 0.33170 R5 -0.01688 0.00811 0.00564 0.00564 0.56353 A1 0.02608 -0.00261 -0.01184 -0.01184 0.00249 A2 0.02317 -0.00587 -0.00327 -0.00327 0.00540 A3 0.02317 -0.00587 -0.00327 -0.00327 0.00540 A4 -0.00325 0.00236 0.00581 0.00581 -0.00423 A5 -0.00325 0.00236 0.00581 0.00581 -0.00423 A6 -0.06473 0.00813 0.00440 0.00440 0.00501 A7 0.02143 -0.00473 -0.01031 -0.01031 0.00479 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.02797 0.00619 -0.00879 -0.00879 0.00825 D3 0.02797 -0.00619 0.00879 0.00879 -0.00825 A1 A2 A3 A4 A5 A1 0.16475 A2 -0.00144 0.16195 A3 -0.00144 0.00195 0.16195 A4 -0.00723 0.00142 0.00142 0.15930 A5 -0.00723 0.00142 0.00142 -0.00070 0.15930 A6 0.01154 -0.00541 -0.00541 0.00564 0.00564 A7 0.00599 -0.00058 -0.00058 -0.00333 -0.00333 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.02019 -0.01121 -0.01121 0.00247 0.00247 D3 -0.02019 0.01121 0.01121 -0.00247 -0.00247 A6 A7 D1 D2 D3 A6 0.15032 A7 0.00072 0.16509 D1 0.00000 0.00000 0.01599 D2 -0.00115 0.00621 0.00000 0.02700 D3 0.00115 -0.00621 0.00000 -0.01101 0.02700 ITU= 1 1 1 0 Eigenvalues --- 0.01599 0.10628 0.10786 0.14519 0.16000 Eigenvalues --- 0.16005 0.18216 0.32065 0.32085 0.34310 Eigenvalues --- 0.38499 0.56563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.81987780D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17568 -0.17568 Iteration 1 RMS(Cart)= 0.00024962 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.87D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69091 0.00030 0.00022 0.00074 0.00096 2.69187 R2 2.05977 -0.00002 0.00004 -0.00008 -0.00004 2.05972 R3 2.07344 -0.00006 0.00007 -0.00025 -0.00019 2.07325 R4 2.07344 -0.00006 0.00007 -0.00025 -0.00019 2.07325 R5 1.83327 0.00000 0.00000 0.00005 0.00005 1.83332 A1 1.85496 0.00003 -0.00028 0.00035 0.00007 1.85503 A2 1.96024 -0.00003 -0.00008 -0.00027 -0.00035 1.95989 A3 1.96024 -0.00003 -0.00008 -0.00027 -0.00035 1.95989 A4 1.89377 0.00000 0.00005 0.00006 0.00011 1.89388 A5 1.89377 0.00000 0.00005 0.00006 0.00011 1.89388 A6 1.89840 0.00002 0.00033 0.00010 0.00043 1.89883 A7 1.87422 0.00002 -0.00019 0.00014 -0.00005 1.87417 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07324 0.00001 -0.00016 0.00014 -0.00002 -1.07326 D3 1.07324 -0.00001 0.00016 -0.00014 0.00002 1.07326 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.713430D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.424 -DE/DX = 0.0003 ! ! R2 R(1,4) 1.09 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0972 -DE/DX = -0.0001 ! ! R4 R(1,6) 1.0972 -DE/DX = -0.0001 ! ! R5 R(2,3) 0.9701 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.2816 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.3135 -DE/DX = 0.0 ! ! A3 A(2,1,6) 112.3135 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.5051 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.5051 -DE/DX = 0.0 ! ! A6 A(5,1,6) 108.7703 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.3847 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -61.492 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 61.492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018274 0.000000 0.000396 2 8 0 -0.019616 0.000000 1.423862 3 1 0 0.898152 0.000000 1.738253 4 1 0 -1.019493 0.000000 -0.332921 5 1 0 0.513655 0.891983 -0.403151 6 1 0 0.513655 -0.891983 -0.403151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423970 0.000000 3 H 1.947905 0.970124 0.000000 4 H 1.089981 2.021396 2.822610 0.000000 5 H 1.097217 2.101901 2.351400 1.775136 0.000000 6 H 1.097217 2.101901 2.351400 1.775136 1.783966 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047138 0.664824 0.000000 2 8 0 -0.047138 -0.759146 0.000000 3 1 0 0.878672 -1.049005 0.000000 4 1 0 -1.093406 0.970410 0.000000 5 1 0 0.437330 1.081409 0.891983 6 1 0 0.437330 1.081409 -0.891983 --------------------------------------------------------------------- Rotational constants (GHZ): 127.2111683 24.7055739 23.8146022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55987 -11.27230 -1.34798 -0.92182 -0.68368 Alpha occ. eigenvalues -- -0.61544 -0.58638 -0.49953 -0.44524 Alpha virt. eigenvalues -- 0.22268 0.27641 0.31926 0.32695 0.37959 Alpha virt. eigenvalues -- 0.76226 0.77704 0.78714 1.04783 1.12197 Alpha virt. eigenvalues -- 1.14519 1.17252 1.20530 1.25515 1.26658 Alpha virt. eigenvalues -- 1.40527 1.72357 1.77638 1.85860 2.03790 Alpha virt. eigenvalues -- 2.36717 2.44380 2.45523 2.67870 2.73345 Alpha virt. eigenvalues -- 2.78317 3.15197 4.11485 4.63685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.799754 0.216699 -0.027047 0.400613 0.389409 0.389409 2 O 0.216699 8.360824 0.258594 -0.036181 -0.035995 -0.035995 3 H -0.027047 0.258594 0.336985 0.005330 -0.003994 -0.003994 4 H 0.400613 -0.036181 0.005330 0.519432 -0.032624 -0.032624 5 H 0.389409 -0.035995 -0.003994 -0.032624 0.583092 -0.043191 6 H 0.389409 -0.035995 -0.003994 -0.032624 -0.043191 0.583092 Mulliken charges: 1 1 C -0.168838 2 O -0.727946 3 H 0.434125 4 H 0.176053 5 H 0.143303 6 H 0.143303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.293821 2 O -0.293821 Electronic spatial extent (au): = 84.3030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5630 Y= 1.1638 Z= 0.0000 Tot= 1.9487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5336 YY= -13.1691 ZZ= -13.6816 XY= -2.2239 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2612 YY= -0.3744 ZZ= -0.8868 XY= -2.2239 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4229 YYY= -3.4246 ZZZ= 0.0000 XYY= 2.4013 XXY= -2.3294 XXZ= 0.0000 XZZ= 0.6494 YZZ= -0.4465 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.2196 YYYY= -61.1125 ZZZZ= -19.0086 XXXY= -1.3014 XXXZ= 0.0000 YYYX= -1.3863 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.9227 XXZZ= -6.6008 YYZZ= -13.6864 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7846 N-N= 4.018491970238D+01 E-N=-3.513005629255D+02 KE= 1.147269712788D+02 Symmetry A' KE= 1.081450972443D+02 Symmetry A" KE= 6.581874034422D+00 B after Tr= -0.009510 0.000000 -0.011477 Rot= 0.999984 0.000000 -0.005695 0.000000 Ang= -0.65 deg. Final structure in terms of initial Z-matrix: C O,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.42397009 B2=0.97012413 B3=1.08998142 B4=1.09721741 B5=1.09721741 A1=107.38465622 A2=106.28162204 A3=112.31352121 A4=112.31352121 D1=180. D2=-61.49202328 D3=61.49202328 1\1\GINC-COMPUTE-0-5\FOpt\RMP2-FC\6-31G(d)\C1H4O1\ZDANOVSKAIA\06-Apr-2 019\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Methanol (CH4O)\\0, 1\C,0.0258583835,0.,-0.0001901853\O,-0.0120314503,0.,1.4232757151\H,0. 905737237,0.,1.7376663274\H,-1.0119079571,0.,-0.3335076168\H,0.5212395 686,0.8919828406,-0.4037371353\H,0.5212395686,-0.8919828406,-0.4037371 353\\Version=EM64L-G09RevD.01\State=1-A'\HF=-115.0341278\MP2=-115.3461 354\RMSD=1.849e-09\RMSF=1.142e-04\Dipole=0.6068372,0.,-0.3909007\PG=CS [SG(C1H2O1),X(H2)]\\@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 0 minutes 7.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:11:36 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/359159/Gau-11847.chk" --------------- Methanol (CH4O) --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0182736319,0.,0.0003963357 O,0,-0.019616202,0.,1.4238622361 H,0,0.8981524854,0.,1.7382528483 H,0,-1.0194927087,0.,-0.3329210958 H,0,0.5136548169,0.8919828406,-0.4031506143 H,0,0.5136548169,-0.8919828406,-0.4031506143 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.424 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0972 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0972 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.9701 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 106.2816 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 112.3135 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 112.3135 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 108.5051 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 108.5051 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 108.7703 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.3847 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) -61.492 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 61.492 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018274 0.000000 0.000396 2 8 0 -0.019616 0.000000 1.423862 3 1 0 0.898152 0.000000 1.738253 4 1 0 -1.019493 0.000000 -0.332921 5 1 0 0.513655 0.891983 -0.403151 6 1 0 0.513655 -0.891983 -0.403151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423970 0.000000 3 H 1.947905 0.970124 0.000000 4 H 1.089981 2.021396 2.822610 0.000000 5 H 1.097217 2.101901 2.351400 1.775136 0.000000 6 H 1.097217 2.101901 2.351400 1.775136 1.783966 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047138 0.664824 0.000000 2 8 0 -0.047138 -0.759146 0.000000 3 1 0 0.878672 -1.049005 0.000000 4 1 0 -1.093406 0.970410 0.000000 5 1 0 0.437330 1.081409 0.891983 6 1 0 0.437330 1.081409 -0.891983 --------------------------------------------------------------------- Rotational constants (GHZ): 127.2111683 24.7055739 23.8146022 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1849197024 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.35D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/359159/Gau-11847.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1134906. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -115.034127808 A.U. after 1 cycles NFock= 1 Conv=0.31D-09 -V/T= 2.0027 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 36 NOA= 7 NOB= 7 NVA= 29 NVB= 29 Disk-based method using ON**2 memory for 7 occupieds at a time. Permanent disk used for amplitudes= 82737 words. Estimated scratch disk usage= 1143082 words. Actual scratch disk usage= 1143082 words. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1089889471D-01 E2= -0.3808519130D-01 alpha-beta T2 = 0.6903398159D-01 E2= -0.2358372232D+00 beta-beta T2 = 0.1089889471D-01 E2= -0.3808519130D-01 ANorm= 0.1044428921D+01 E2 = -0.3120076058D+00 EUMP2 = -0.11534613541389D+03 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1118345. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 21. 18 vectors produced by pass 0 Test12= 1.24D-15 4.76D-09 XBig12= 3.28D+00 7.86D-01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.24D-15 4.76D-09 XBig12= 8.03D-02 7.94D-02. 18 vectors produced by pass 2 Test12= 1.24D-15 4.76D-09 XBig12= 1.28D-03 9.25D-03. 18 vectors produced by pass 3 Test12= 1.24D-15 4.76D-09 XBig12= 3.75D-06 5.20D-04. 18 vectors produced by pass 4 Test12= 1.24D-15 4.76D-09 XBig12= 1.39D-08 3.39D-05. 18 vectors produced by pass 5 Test12= 1.24D-15 4.76D-09 XBig12= 5.65D-11 2.34D-06. 6 vectors produced by pass 6 Test12= 1.24D-15 4.76D-09 XBig12= 1.48D-13 1.11D-07. 1 vectors produced by pass 7 Test12= 1.24D-15 4.76D-09 XBig12= 3.28D-16 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 115 with 21 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 136242 In DefCFB: NBatch= 1 ICI= 9 ICA= 29 LFMax= 15 Large arrays: LIAPS= 1507536 LIARS= 1041390 words. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 33368464 LASXX= 198765 LTotXX= 198765 LenRXX= 413766 LTotAB= 215001 MaxLAS= 247266 LenRXY= 0 NonZer= 612531 LenScr= 1571840 LnRSAI= 247266 LnScr1= 785920 LExtra= 0 Total= 3018792 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 9. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1089889471D-01 E2= -0.3808519130D-01 alpha-beta T2 = 0.6903398159D-01 E2= -0.2358372232D+00 beta-beta T2 = 0.1089889471D-01 E2= -0.3808519130D-01 ANorm= 0.1477045545D+01 E2 = -0.3120076058D+00 EUMP2 = -0.11534613541389D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.21D-03 Max=3.38D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.89D-03 Max=1.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.92D-04 Max=2.78D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.75D-04 Max=1.13D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.95D-05 Max=1.45D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.14D-06 Max=2.02D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.17D-07 Max=4.83D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.18D-07 Max=7.27D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-08 Max=5.05D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.98D-09 Max=9.19D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.79D-10 Max=1.01D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-11 Max=2.27D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. R2 and R3 integrals will be kept in memory, NReq= 1369822. DD1Dir will call FoFMem 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55987 -11.27230 -1.34798 -0.92182 -0.68368 Alpha occ. eigenvalues -- -0.61544 -0.58638 -0.49953 -0.44524 Alpha virt. eigenvalues -- 0.22268 0.27641 0.31926 0.32695 0.37959 Alpha virt. eigenvalues -- 0.76226 0.77704 0.78714 1.04783 1.12197 Alpha virt. eigenvalues -- 1.14519 1.17252 1.20530 1.25515 1.26658 Alpha virt. eigenvalues -- 1.40527 1.72357 1.77638 1.85860 2.03790 Alpha virt. eigenvalues -- 2.36717 2.44380 2.45523 2.67870 2.73345 Alpha virt. eigenvalues -- 2.78317 3.15197 4.11485 4.63685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.799754 0.216699 -0.027047 0.400613 0.389409 0.389409 2 O 0.216699 8.360824 0.258594 -0.036181 -0.035995 -0.035995 3 H -0.027047 0.258594 0.336985 0.005330 -0.003994 -0.003994 4 H 0.400613 -0.036181 0.005330 0.519432 -0.032624 -0.032624 5 H 0.389409 -0.035995 -0.003994 -0.032624 0.583092 -0.043191 6 H 0.389409 -0.035995 -0.003994 -0.032624 -0.043191 0.583092 Mulliken charges: 1 1 C -0.168838 2 O -0.727946 3 H 0.434125 4 H 0.176053 5 H 0.143303 6 H 0.143303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.293821 2 O -0.293821 APT charges: 1 1 C 0.488138 2 O -0.591023 3 H 0.258659 4 H -0.010984 5 H -0.072395 6 H -0.072395 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.332363 2 O -0.332363 Electronic spatial extent (au): = 84.3030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5630 Y= 1.1638 Z= 0.0000 Tot= 1.9487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5336 YY= -13.1691 ZZ= -13.6816 XY= -2.2239 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2612 YY= -0.3744 ZZ= -0.8868 XY= -2.2239 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4229 YYY= -3.4246 ZZZ= 0.0000 XYY= 2.4013 XXY= -2.3294 XXZ= 0.0000 XZZ= 0.6494 YZZ= -0.4465 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.2196 YYYY= -61.1125 ZZZZ= -19.0086 XXXY= -1.3014 XXXZ= 0.0000 YYYX= -1.3863 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.9227 XXZZ= -6.6008 YYZZ= -13.6864 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7846 N-N= 4.018491970238D+01 E-N=-3.513005629296D+02 KE= 1.147269712817D+02 Symmetry A' KE= 1.081450972583D+02 Symmetry A" KE= 6.581874023431D+00 Exact polarizability: 15.826 -0.975 16.345 0.000 0.000 13.725 Approx polarizability: 13.203 -0.487 12.436 0.000 0.000 11.163 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.1110 -15.0450 -0.0009 -0.0007 0.0004 21.4960 Low frequencies --- 351.3618 1083.9507 1113.3567 Diagonal vibrational polarizability: 0.1560349 3.3334138 30.0480570 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 351.3612 1083.9507 1113.3567 Red. masses -- 1.0693 1.9917 1.7727 Frc consts -- 0.0778 1.3788 1.2947 IR Inten -- 136.8625 118.5497 1.4371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 -0.18 0.00 -0.07 -0.20 0.00 2 8 0.00 0.00 0.06 0.00 0.20 0.00 0.01 0.14 0.00 3 1 0.00 0.00 -0.88 -0.25 -0.55 0.00 0.14 0.58 0.00 4 1 0.00 0.00 -0.30 -0.08 -0.67 0.00 0.10 0.39 0.00 5 1 -0.23 0.04 0.10 -0.21 0.11 0.03 0.20 -0.41 -0.04 6 1 0.23 -0.04 0.10 -0.21 0.11 -0.03 0.20 -0.41 0.04 4 5 6 A" A' A' Frequencies -- 1204.1182 1417.8984 1539.2794 Red. masses -- 1.2570 1.2739 1.1541 Frc consts -- 1.0738 1.5090 1.6111 IR Inten -- 0.6561 27.9376 6.6498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.12 -0.02 0.00 -0.02 0.11 0.00 2 8 0.00 0.00 -0.06 -0.08 -0.02 0.00 0.00 0.01 0.00 3 1 0.00 0.00 -0.01 0.19 0.79 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 -0.24 0.00 -0.45 0.00 -0.21 -0.60 0.00 5 1 0.04 0.65 -0.18 -0.17 0.15 0.08 0.24 -0.47 0.10 6 1 -0.04 -0.65 -0.18 -0.17 0.15 -0.08 0.24 -0.47 -0.10 7 8 9 A" A' A' Frequencies -- 1565.0280 1578.4060 3074.8608 Red. masses -- 1.0535 1.0495 1.0351 Frc consts -- 1.5203 1.5405 5.7660 IR Inten -- 1.8444 3.3505 49.8675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.05 0.03 0.00 -0.02 -0.04 0.00 2 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 -0.01 -0.07 0.00 0.01 0.00 0.00 4 1 0.00 0.00 0.74 0.10 0.25 0.00 -0.31 0.08 0.00 5 1 -0.40 0.25 0.07 -0.45 -0.30 0.40 0.29 0.24 0.55 6 1 0.40 -0.25 0.07 -0.45 -0.30 -0.40 0.29 0.24 -0.55 10 11 12 A" A' A' Frequencies -- 3141.7892 3221.6119 3795.1186 Red. masses -- 1.1070 1.1006 1.0665 Frc consts -- 6.4378 6.7303 9.0503 IR Inten -- 66.6553 27.6140 23.4139 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.09 0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 0.00 3 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.95 0.31 0.00 4 1 0.00 0.00 0.02 0.92 -0.25 0.00 -0.02 0.00 0.00 5 1 -0.33 -0.25 -0.57 0.08 0.07 0.18 0.00 0.00 0.00 6 1 0.33 0.25 -0.57 0.08 0.07 -0.18 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 32.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 14.186971 73.049961 75.782967 X -0.054128 0.998534 0.000000 Y 0.998534 0.054128 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.10517 1.18568 1.14292 Rotational constants (GHZ): 127.21117 24.70557 23.81460 Zero-point vibrational energy 138089.6 (Joules/Mol) 33.00421 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 505.53 1559.56 1601.87 1732.46 2040.04 (Kelvin) 2214.68 2251.72 2270.97 4424.03 4520.33 4635.18 5460.32 Zero-point correction= 0.052596 (Hartree/Particle) Thermal correction to Energy= 0.055873 Thermal correction to Enthalpy= 0.056817 Thermal correction to Gibbs Free Energy= 0.029879 Sum of electronic and zero-point Energies= -115.293540 Sum of electronic and thermal Energies= -115.290262 Sum of electronic and thermal Enthalpies= -115.289318 Sum of electronic and thermal Free Energies= -115.316257 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 35.061 8.581 56.697 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.324 Rotational 0.889 2.981 19.002 Vibrational 33.283 2.619 1.370 Vibration 1 0.728 1.572 1.160 Q Log10(Q) Ln(Q) Total Bot 0.180608D-13 -13.743263 -31.645033 Total V=0 0.281164D+11 10.448960 24.059620 Vib (Bot) 0.799165D-24 -24.097364 -55.486231 Vib (Bot) 1 0.524635D+00 -0.280143 -0.645052 Vib (V=0) 0.124411D+01 0.094859 0.218422 Vib (V=0) 1 0.122474D+01 0.088042 0.202725 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712383D+07 6.852714 15.778956 Rotational 0.317239D+04 3.501387 8.062242 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010060 0.000000000 -0.000375949 2 8 0.000021622 0.000000000 0.000289075 3 1 0.000001456 0.000000000 0.000010363 4 1 0.000025260 0.000000000 -0.000008080 5 1 -0.000029199 -0.000040982 0.000042296 6 1 -0.000029199 0.000040982 0.000042296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375949 RMS 0.000114243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298717 RMS 0.000082146 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37166 R2 0.00967 0.36413 R3 0.01543 0.00212 0.34382 R4 0.01543 0.00212 0.00335 0.34382 R5 -0.00589 -0.00181 -0.00064 -0.00064 0.51723 A1 0.03124 0.00116 -0.00448 -0.00448 0.00803 A2 0.02599 -0.00457 -0.00313 -0.00462 -0.00442 A3 0.02599 -0.00457 -0.00462 -0.00313 -0.00442 A4 -0.02840 0.00682 0.00843 -0.00550 -0.00033 A5 -0.02840 0.00682 -0.00550 0.00843 -0.00033 A6 -0.02898 -0.00459 0.00925 0.00925 0.00179 A7 0.05422 0.00339 0.00002 0.00002 0.01829 D1 0.00000 0.00000 -0.00558 0.00558 0.00000 D2 -0.00053 0.00648 0.00013 -0.00647 0.00216 D3 0.00053 -0.00648 0.00647 -0.00013 -0.00216 A1 A2 A3 A4 A5 A1 0.14532 A2 -0.03027 0.14408 A3 -0.03027 -0.03479 0.14408 A4 -0.04105 -0.03755 -0.00248 0.07697 A5 -0.04105 -0.00248 -0.03755 0.00365 0.07697 A6 -0.00204 -0.04302 -0.04302 0.00446 0.00446 A7 0.02282 -0.00600 -0.00600 -0.00583 -0.00583 D1 0.00000 -0.01946 0.01946 -0.02294 0.02294 D2 0.02422 -0.00404 -0.02181 0.02406 0.00031 D3 -0.02422 0.02181 0.00404 -0.00031 -0.02406 A6 A7 D1 D2 D3 A6 0.07925 A7 0.00103 0.19504 D1 0.00000 0.00000 0.02696 D2 -0.01975 0.00386 -0.01172 0.03043 D3 0.01975 -0.00386 -0.01172 -0.01515 0.03043 ITU= 0 Eigenvalues --- 0.00352 0.09723 0.09732 0.14178 0.16492 Eigenvalues --- 0.19233 0.21039 0.34171 0.34533 0.36379 Eigenvalues --- 0.41305 0.51880 Angle between quadratic step and forces= 27.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021717 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.78D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69091 0.00030 0.00000 0.00095 0.00095 2.69187 R2 2.05977 -0.00002 0.00000 -0.00009 -0.00009 2.05968 R3 2.07344 -0.00006 0.00000 -0.00024 -0.00024 2.07320 R4 2.07344 -0.00006 0.00000 -0.00024 -0.00024 2.07320 R5 1.83327 0.00000 0.00000 0.00002 0.00002 1.83329 A1 1.85496 0.00003 0.00000 0.00000 0.00000 1.85496 A2 1.96024 -0.00003 0.00000 -0.00033 -0.00033 1.95991 A3 1.96024 -0.00003 0.00000 -0.00033 -0.00033 1.95991 A4 1.89377 0.00000 0.00000 0.00017 0.00017 1.89394 A5 1.89377 0.00000 0.00000 0.00017 0.00017 1.89394 A6 1.89840 0.00002 0.00000 0.00034 0.00034 1.89874 A7 1.87422 0.00002 0.00000 -0.00019 -0.00019 1.87403 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07324 0.00001 0.00000 0.00002 0.00002 -1.07321 D3 1.07324 -0.00001 0.00000 -0.00002 -0.00002 1.07321 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.702990D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.424 -DE/DX = 0.0003 ! ! R2 R(1,4) 1.09 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0972 -DE/DX = -0.0001 ! ! R4 R(1,6) 1.0972 -DE/DX = -0.0001 ! ! R5 R(2,3) 0.9701 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.2816 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.3135 -DE/DX = 0.0 ! ! A3 A(2,1,6) 112.3135 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.5051 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.5051 -DE/DX = 0.0 ! ! A6 A(5,1,6) 108.7703 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.3847 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -61.492 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 61.492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RMP2-FC\6-31G(d)\C1H4O1\ZDANOVSKAIA\06-Apr-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G( d) Freq\\Methanol (CH4O)\\0,1\C,0.0182736319,0.,0.0003963357\O,-0.0196 16202,0.,1.4238622361\H,0.8981524854,0.,1.7382528483\H,-1.0194927087,0 .,-0.3329210958\H,0.5136548169,0.8919828406,-0.4031506143\H,0.51365481 69,-0.8919828406,-0.4031506143\\Version=EM64L-G09RevD.01\State=1-A'\HF =-115.0341278\MP2=-115.3461354\RMSD=3.129e-10\RMSF=1.142e-04\ZeroPoint =0.0525956\Thermal=0.055873\Dipole=0.6068372,0.,-0.3909007\DipoleDeriv =0.2795681,0.,0.0271644,0.,0.4016641,0.,-0.0137457,0.,0.7831816,-0.272 8945,0.,-0.057765,0.,-0.592058,0.,0.0045935,0.,-0.9081153,0.1178624,0. ,-0.0178151,0.,0.3812903,0.,0.0031581,0.,0.2768246,-0.1119513,0.,-0.06 86845,0.,0.0665012,0.,-0.039166,0.,0.0124974,-0.0062923,-0.0895335,0.0 585501,-0.0851067,-0.1286988,0.0828518,0.0225801,0.060772,-0.0821942,- 0.0062923,0.0895335,0.0585501,0.0851067,-0.1286988,-0.0828518,0.022580 1,-0.060772,-0.0821942\Polar=15.7742309,0.,13.7246621,0.9594109,0.,16. 3962641\PG=CS [SG(C1H2O1),X(H2)]\NImag=0\\0.65012133,0.,0.60052328,0.0 1357742,0.,0.50822496,-0.09823870,0.,-0.02246556,0.54758204,0.,-0.0647 6258,0.,0.,0.04703754,0.02911427,0.,-0.25805592,0.13195412,0.,0.430380 09,-0.00027897,0.,0.01151286,-0.46606133,0.,-0.16391792,0.46288024,0., -0.00060618,0.,0.,-0.00362443,0.,0.,0.00346842,-0.04780473,0.,-0.02232 047,-0.10209999,0.,-0.08505738,0.14866664,0.,0.11237618,-0.32123732,0. ,-0.07802160,0.00549686,0.,-0.00151879,0.00261495,0.,0.00150303,0.3377 4138,0.,-0.05762916,0.,0.,0.00199229,0.,0.,0.00063391,0.,0.,0.05162461 ,-0.06532120,0.,-0.06935844,-0.04031228,0.,-0.02353061,-0.00059908,0., -0.00848349,0.08499833,0.,0.09065223,-0.11518317,-0.09799834,0.0376984 4,0.00561056,0.00143601,0.00218416,0.00042255,0.00145495,-0.00013248,- 0.01230793,-0.02881506,0.01061712,0.11260196,-0.09914782,-0.23876268,0 .06813046,0.00318303,0.00967859,0.00355025,-0.00000352,0.00006414,0.00 061829,0.00167894,0.00168917,-0.00086168,0.10910590,0.24960949,0.03521 712,0.06640989,-0.07924507,0.01646186,0.02933631,-0.03186809,0.0021687 4,0.00034238,0.00174258,-0.00348049,-0.00820496,0.00536015,-0.04526884 ,-0.07966048,0.09717198,-0.11518317,0.09799834,0.03769844,0.00561056,- 0.00143601,0.00218416,0.00042255,-0.00145495,-0.00013248,-0.01230793,0 .02881506,0.01061712,0.00885602,-0.01481653,-0.00509839,0.11260196,0.0 9914782,-0.23876268,-0.06813046,-0.00318303,0.00967859,-0.00355025,0.0 0000352,0.00006414,-0.00061829,-0.00167894,0.00168917,0.00086168,0.014 81653,-0.02227871,-0.00822315,-0.10910590,0.24960949,0.03521712,-0.066 40989,-0.07924507,0.01646186,-0.02933631,-0.03186809,0.00216874,-0.000 34238,0.00174258,-0.00348049,0.00820496,0.00536015,-0.00509839,0.00822 315,0.00683844,-0.04526884,0.07966048,0.09717198\\-0.00001006,0.,0.000 37595,-0.00002162,0.,-0.00028907,-0.00000146,0.,-0.00001036,-0.0000252 6,0.,0.00000808,0.00002920,0.00004098,-0.00004230,0.00002920,-0.000040 98,-0.00004230\\\@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 6.1 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:11:42 2019.