Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3540. 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: EM64W-G09RevD.01 13-Apr-2013 01-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ht1010\Desktop\da\39.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00001 -1.25685 0.67149 C -0.00001 -1.25685 -0.67149 H -0.00002 -2.09518 1.35163 H -0.00002 -2.09518 -1.35163 C -0.00001 0.15128 1.15507 C -0.00001 0.15128 -1.15507 O 0.00001 0.99061 0. O 0.00002 0.59578 2.28875 O 0.00002 0.59578 -2.28875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.343 estimate D2E/DX2 ! ! R2 R(1,3) 1.0795 estimate D2E/DX2 ! ! R3 R(1,5) 1.4889 estimate D2E/DX2 ! ! R4 R(2,4) 1.0795 estimate D2E/DX2 ! ! R5 R(2,6) 1.4889 estimate D2E/DX2 ! ! R6 R(5,7) 1.4278 estimate D2E/DX2 ! ! R7 R(5,8) 1.2177 estimate D2E/DX2 ! ! R8 R(6,7) 1.4278 estimate D2E/DX2 ! ! R9 R(6,9) 1.2177 estimate D2E/DX2 ! ! A1 A(2,1,3) 129.0525 estimate D2E/DX2 ! ! A2 A(2,1,5) 108.9532 estimate D2E/DX2 ! ! A3 A(3,1,5) 121.9942 estimate D2E/DX2 ! ! A4 A(1,2,4) 129.0525 estimate D2E/DX2 ! ! A5 A(1,2,6) 108.9532 estimate D2E/DX2 ! ! A6 A(4,2,6) 121.9942 estimate D2E/DX2 ! ! A7 A(1,5,7) 107.051 estimate D2E/DX2 ! ! A8 A(1,5,8) 130.3625 estimate D2E/DX2 ! ! A9 A(7,5,8) 122.5865 estimate D2E/DX2 ! ! A10 A(2,6,7) 107.051 estimate D2E/DX2 ! ! A11 A(2,6,9) 130.3625 estimate D2E/DX2 ! ! A12 A(7,6,9) 122.5865 estimate D2E/DX2 ! ! A13 A(5,7,6) 107.9915 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.9998 estimate D2E/DX2 ! ! D3 D(5,1,2,4) -179.9998 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,7) -0.0009 estimate D2E/DX2 ! ! D6 D(2,1,5,8) -179.9979 estimate D2E/DX2 ! ! D7 D(3,1,5,7) 179.9993 estimate D2E/DX2 ! ! D8 D(3,1,5,8) 0.0023 estimate D2E/DX2 ! ! D9 D(1,2,6,7) 0.0009 estimate D2E/DX2 ! ! D10 D(1,2,6,9) 179.9979 estimate D2E/DX2 ! ! D11 D(4,2,6,7) -179.9993 estimate D2E/DX2 ! ! D12 D(4,2,6,9) -0.0023 estimate D2E/DX2 ! ! D13 D(1,5,7,6) 0.0014 estimate D2E/DX2 ! ! D14 D(8,5,7,6) 179.9987 estimate D2E/DX2 ! ! D15 D(2,6,7,5) -0.0014 estimate D2E/DX2 ! ! D16 D(9,6,7,5) -179.9987 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000014 -1.256854 0.671492 2 6 0 -0.000014 -1.256854 -0.671492 3 1 0 -0.000017 -2.095184 1.351632 4 1 0 -0.000017 -2.095184 -1.351632 5 6 0 -0.000014 0.151277 1.155066 6 6 0 -0.000014 0.151277 -1.155066 7 8 0 0.000007 0.990611 0.000000 8 8 0 0.000020 0.595775 2.288751 9 8 0 0.000020 0.595775 -2.288751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342985 0.000000 3 H 1.079530 2.189938 0.000000 4 H 2.189938 1.079530 2.703263 0.000000 5 C 1.488851 2.306328 2.255044 3.366024 0.000000 6 C 2.306328 1.488851 3.366024 2.255044 2.310131 7 O 2.345635 2.345635 3.368833 3.368833 1.427816 8 O 2.459220 3.492174 2.849466 4.526991 1.217712 9 O 3.492174 2.459220 4.526991 2.849466 3.472384 6 7 8 9 6 C 0.000000 7 O 1.427816 0.000000 8 O 3.472384 2.322558 0.000000 9 O 1.217712 2.322558 4.577502 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 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 -0.000014 -1.256854 0.671492 2 6 0 -0.000014 -1.256854 -0.671492 3 1 0 -0.000017 -2.095184 1.351632 4 1 0 -0.000017 -2.095184 -1.351632 5 6 0 -0.000014 0.151277 1.155066 6 6 0 -0.000014 0.151277 -1.155066 7 8 0 0.000007 0.990611 0.000000 8 8 0 0.000020 0.595775 2.288751 9 8 0 0.000020 0.595775 -2.288751 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8123975 2.3604900 1.7530572 Standard basis: 6-31G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 67 basis functions, 162 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9301650628 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 67 RedAO= T EigKep= 1.23D-03 NBF= 36 31 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 36 31 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3932943. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.153545428 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.23190 -19.19652 -19.19649 -10.36980 -10.36973 Alpha occ. eigenvalues -- -10.26820 -10.26747 -1.16146 -1.11349 -1.07153 Alpha occ. eigenvalues -- -0.87421 -0.72635 -0.64763 -0.61655 -0.53615 Alpha occ. eigenvalues -- -0.51263 -0.49474 -0.47741 -0.46074 -0.43726 Alpha occ. eigenvalues -- -0.41893 -0.35047 -0.33851 -0.33437 -0.30789 Alpha virt. eigenvalues -- -0.13475 -0.00068 0.03417 0.07937 0.11027 Alpha virt. eigenvalues -- 0.11353 0.16338 0.19197 0.26053 0.28370 Alpha virt. eigenvalues -- 0.36216 0.38633 0.46041 0.49421 0.52998 Alpha virt. eigenvalues -- 0.54993 0.55710 0.59336 0.60841 0.62646 Alpha virt. eigenvalues -- 0.63099 0.66189 0.78666 0.79654 0.80278 Alpha virt. eigenvalues -- 0.87518 0.91121 0.91881 0.93969 1.00510 Alpha virt. eigenvalues -- 1.01010 1.01436 1.02422 1.03893 1.09664 Alpha virt. eigenvalues -- 1.14601 1.19085 1.39397 1.55268 1.72560 Alpha virt. eigenvalues -- 2.02852 2.05220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483249 0.304904 0.356548 -0.023514 0.189410 0.003006 2 C 0.304904 5.483249 -0.023514 0.356548 0.003006 0.189410 3 H 0.356548 -0.023514 0.484169 -0.000720 -0.024455 0.003900 4 H -0.023514 0.356548 -0.000720 0.484169 0.003900 -0.024455 5 C 0.189410 0.003006 -0.024455 0.003900 4.710470 -0.029337 6 C 0.003006 0.189410 0.003900 -0.024455 -0.029337 4.710470 7 O -0.126260 -0.126260 0.002457 0.002457 0.113566 0.113566 8 O -0.079968 0.004094 -0.000346 -0.000028 0.543590 0.000882 9 O 0.004094 -0.079968 -0.000028 -0.000346 0.000882 0.543590 7 8 9 1 C -0.126260 -0.079968 0.004094 2 C -0.126260 0.004094 -0.079968 3 H 0.002457 -0.000346 -0.000028 4 H 0.002457 -0.000028 -0.000346 5 C 0.113566 0.543590 0.000882 6 C 0.113566 0.000882 0.543590 7 O 8.637651 -0.071961 -0.071961 8 O -0.071961 7.946610 -0.000012 9 O -0.071961 -0.000012 7.946610 Mulliken charges: 1 1 C -0.111469 2 C -0.111469 3 H 0.201990 4 H 0.201990 5 C 0.488967 6 C 0.488967 7 O -0.473255 8 O -0.342860 9 O -0.342860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090521 2 C 0.090521 5 C 0.488967 6 C 0.488967 7 O -0.473255 8 O -0.342860 9 O -0.342860 Electronic spatial extent (au): = 628.5279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -4.7473 Z= 0.0000 Tot= 4.7473 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2933 YY= -36.8330 ZZ= -48.7244 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6570 YY= 4.1172 ZZ= -7.7742 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -7.3490 ZZZ= 0.0000 XYY= -0.0001 XXY= 4.0761 XXZ= 0.0000 XZZ= -0.0004 YZZ= -13.2592 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.0196 YYYY= -201.5215 ZZZZ= -587.9265 XXXY= -0.0012 XXXZ= 0.0000 YYYX= -0.0010 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.2527 XXZZ= -84.0476 YYZZ= -113.5315 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0006 N-N= 2.709301650628D+02 E-N=-1.429689550001D+03 KE= 3.770446119233D+02 Symmetry A' KE= 2.254326118165D+02 Symmetry A" KE= 1.516120001068D+02 Calling FoFJK, ICntrl= 2127 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 -0.000002088 -0.000040827 -0.000028431 2 6 -0.000002088 -0.000040827 0.000028431 3 1 0.000000248 -0.000064013 -0.000002422 4 1 0.000000248 -0.000064013 0.000002422 5 6 0.000005668 0.000143293 0.000343392 6 6 0.000005668 0.000143293 -0.000343392 7 8 -0.000003443 0.000070319 0.000000000 8 8 -0.000002106 -0.000073613 -0.000230106 9 8 -0.000002106 -0.000073613 0.000230106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343392 RMS 0.000123504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241099 RMS 0.000066743 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01013 0.01031 0.01157 0.01703 0.01806 Eigenvalues --- 0.02245 0.16000 0.16000 0.22719 0.24743 Eigenvalues --- 0.25000 0.25000 0.31896 0.33338 0.36051 Eigenvalues --- 0.36051 0.39328 0.40429 0.54376 0.96404 Eigenvalues --- 0.96404 RFO step: Lambda=-3.00461252D-07 EMin= 1.01323654D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018773 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.72D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53787 0.00001 0.00000 0.00002 0.00002 2.53789 R2 2.04002 0.00005 0.00000 0.00013 0.00013 2.04015 R3 2.81352 0.00011 0.00000 0.00034 0.00034 2.81386 R4 2.04002 0.00005 0.00000 0.00013 0.00013 2.04015 R5 2.81352 0.00011 0.00000 0.00034 0.00034 2.81386 R6 2.69818 0.00008 0.00000 0.00019 0.00019 2.69837 R7 2.30114 -0.00024 0.00000 -0.00025 -0.00025 2.30089 R8 2.69818 0.00008 0.00000 0.00019 0.00019 2.69837 R9 2.30114 -0.00024 0.00000 -0.00025 -0.00025 2.30089 A1 2.25239 -0.00005 0.00000 -0.00029 -0.00029 2.25210 A2 1.90159 0.00001 0.00000 0.00004 0.00004 1.90163 A3 2.12920 0.00004 0.00000 0.00025 0.00025 2.12945 A4 2.25239 -0.00005 0.00000 -0.00029 -0.00029 2.25210 A5 1.90159 0.00001 0.00000 0.00004 0.00004 1.90163 A6 2.12920 0.00004 0.00000 0.00025 0.00025 2.12945 A7 1.86839 -0.00002 0.00000 -0.00008 -0.00008 1.86831 A8 2.27526 0.00003 0.00000 0.00011 0.00011 2.27537 A9 2.13954 -0.00001 0.00000 -0.00003 -0.00003 2.13951 A10 1.86839 -0.00002 0.00000 -0.00008 -0.00008 1.86831 A11 2.27526 0.00003 0.00000 0.00011 0.00011 2.27537 A12 2.13954 -0.00001 0.00000 -0.00003 -0.00003 2.13951 A13 1.88481 0.00002 0.00000 0.00009 0.00009 1.88490 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00000 0.00010 0.00010 0.00008 D6 -3.14156 0.00000 0.00000 -0.00016 -0.00016 3.14147 D7 3.14158 0.00000 0.00000 0.00010 0.00010 -3.14151 D8 0.00004 0.00000 0.00000 -0.00015 -0.00015 -0.00011 D9 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D10 3.14156 0.00000 0.00000 0.00016 0.00016 -3.14147 D11 -3.14158 0.00000 0.00000 -0.00010 -0.00010 3.14151 D12 -0.00004 0.00000 0.00000 0.00015 0.00015 0.00011 D13 0.00003 0.00000 0.00000 -0.00016 -0.00016 -0.00013 D14 3.14157 0.00000 0.00000 0.00007 0.00007 -3.14154 D15 -0.00003 0.00000 0.00000 0.00016 0.00016 0.00013 D16 -3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14154 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-1.502306D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.343 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0795 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4889 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0795 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4889 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.4278 -DE/DX = 0.0001 ! ! R7 R(5,8) 1.2177 -DE/DX = -0.0002 ! ! R8 R(6,7) 1.4278 -DE/DX = 0.0001 ! ! R9 R(6,9) 1.2177 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 129.0525 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.9532 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.9942 -DE/DX = 0.0 ! ! A4 A(1,2,4) 129.0525 -DE/DX = 0.0 ! ! A5 A(1,2,6) 108.9532 -DE/DX = 0.0 ! ! A6 A(4,2,6) 121.9942 -DE/DX = 0.0 ! ! A7 A(1,5,7) 107.051 -DE/DX = 0.0 ! ! A8 A(1,5,8) 130.3625 -DE/DX = 0.0 ! ! A9 A(7,5,8) 122.5865 -DE/DX = 0.0 ! ! A10 A(2,6,7) 107.051 -DE/DX = 0.0 ! ! A11 A(2,6,9) 130.3625 -DE/DX = 0.0 ! ! A12 A(7,6,9) 122.5865 -DE/DX = 0.0 ! ! A13 A(5,7,6) 107.9915 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.9998 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -179.9998 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -0.0009 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 180.0021 -DE/DX = 0.0 ! ! D7 D(3,1,5,7) -180.0007 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) 0.0023 -DE/DX = 0.0 ! ! D9 D(1,2,6,7) 0.0009 -DE/DX = 0.0 ! ! D10 D(1,2,6,9) -180.0021 -DE/DX = 0.0 ! ! D11 D(4,2,6,7) 180.0007 -DE/DX = 0.0 ! ! D12 D(4,2,6,9) -0.0023 -DE/DX = 0.0 ! ! D13 D(1,5,7,6) 0.0014 -DE/DX = 0.0 ! ! D14 D(8,5,7,6) -180.0013 -DE/DX = 0.0 ! ! D15 D(2,6,7,5) -0.0014 -DE/DX = 0.0 ! ! D16 D(9,6,7,5) 180.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000014 -1.256854 0.671492 2 6 0 -0.000014 -1.256854 -0.671492 3 1 0 -0.000017 -2.095184 1.351632 4 1 0 -0.000017 -2.095184 -1.351632 5 6 0 -0.000014 0.151277 1.155066 6 6 0 -0.000014 0.151277 -1.155066 7 8 0 0.000007 0.990611 0.000000 8 8 0 0.000020 0.595775 2.288751 9 8 0 0.000020 0.595775 -2.288751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342985 0.000000 3 H 1.079530 2.189938 0.000000 4 H 2.189938 1.079530 2.703263 0.000000 5 C 1.488851 2.306328 2.255044 3.366024 0.000000 6 C 2.306328 1.488851 3.366024 2.255044 2.310131 7 O 2.345635 2.345635 3.368833 3.368833 1.427816 8 O 2.459220 3.492174 2.849466 4.526991 1.217712 9 O 3.492174 2.459220 4.526991 2.849466 3.472384 6 7 8 9 6 C 0.000000 7 O 1.427816 0.000000 8 O 3.472384 2.322558 0.000000 9 O 1.217712 2.322558 4.577502 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 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 0.000081 -1.256854 0.671492 2 6 0 0.000081 -1.256854 -0.671492 3 1 0 0.000141 -2.095184 1.351632 4 1 0 0.000141 -2.095184 -1.351632 5 6 0 -0.000025 0.151277 1.155066 6 6 0 -0.000025 0.151277 -1.155066 7 8 0 -0.000068 0.990611 0.000000 8 8 0 -0.000025 0.595775 2.288751 9 8 0 -0.000025 0.595775 -2.288751 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8123975 2.3604900 1.7530572 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G|C4H2O3|HT1010|01-Nov- 2013|0||# opt b3lyp/6-31g geom=connectivity||Title Card Required||0,1| C,-0.00001404,-1.25685432,0.67149235|C,-0.00001404,-1.25685432,-0.6714 9235|H,-0.00001733,-2.09518373,1.35163151|H,-0.00001733,-2.09518373,-1 .35163151|C,-0.00001404,0.15127672,1.15506553|C,-0.00001404,0.15127672 ,-1.15506553|O,0.00000722,0.99061135,0.|O,0.00001962,0.59577549,2.2887 5092|O,0.00001962,0.59577549,-2.28875092||Version=EM64W-G09RevD.01|Sta te=1-A'|HF=-379.1535454|RMSD=2.677e-009|RMSF=1.235e-004|Dipole=-0.0000 549,-1.8677308,0.|Quadrupole=2.7188673,3.0610603,-5.7799276,-0.0000457 ,0.,0.|PG=CS [SG(O1),X(C4H2O2)]||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 01 10:45:36 2013.