Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2728. 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 14-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfma.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) 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=6,7=1,11=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=6,7=1,11=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. -0.67186 1.21423 C 0. 0.67186 1.21423 H 0. -1.3346 2.08068 H 0. 1.3346 2.08068 C 0. -1.22948 -0.17688 O 0. -2.41631 -0.48951 C 0. 1.22948 -0.17688 O 0. 2.41631 -0.48951 O 0. 0. -1.09717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3437 estimate D2E/DX2 ! ! R2 R(1,3) 1.0909 estimate D2E/DX2 ! ! R3 R(1,5) 1.4987 estimate D2E/DX2 ! ! R4 R(2,4) 1.0909 estimate D2E/DX2 ! ! R5 R(2,7) 1.4987 estimate D2E/DX2 ! ! R6 R(5,6) 1.2273 estimate D2E/DX2 ! ! R7 R(5,9) 1.5358 estimate D2E/DX2 ! ! R8 R(7,8) 1.2273 estimate D2E/DX2 ! ! R9 R(7,9) 1.5358 estimate D2E/DX2 ! ! A1 A(2,1,3) 127.412 estimate D2E/DX2 ! ! A2 A(2,1,5) 111.8432 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.7447 estimate D2E/DX2 ! ! A4 A(1,2,4) 127.412 estimate D2E/DX2 ! ! A5 A(1,2,7) 111.8432 estimate D2E/DX2 ! ! A6 A(4,2,7) 120.7447 estimate D2E/DX2 ! ! A7 A(1,5,6) 126.6009 estimate D2E/DX2 ! ! A8 A(1,5,9) 104.9725 estimate D2E/DX2 ! ! A9 A(6,5,9) 128.4266 estimate D2E/DX2 ! ! A10 A(2,7,8) 126.6009 estimate D2E/DX2 ! ! A11 A(2,7,9) 104.9725 estimate D2E/DX2 ! ! A12 A(8,7,9) 128.4266 estimate D2E/DX2 ! ! A13 A(5,9,7) 106.3686 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,5,9) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,5,9) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,7,9) 0.0 estimate D2E/DX2 ! ! D11 D(4,2,7,8) 0.0 estimate D2E/DX2 ! ! D12 D(4,2,7,9) 180.0 estimate D2E/DX2 ! ! D13 D(1,5,9,7) 0.0 estimate D2E/DX2 ! ! D14 D(6,5,9,7) 180.0 estimate D2E/DX2 ! ! D15 D(2,7,9,5) 0.0 estimate D2E/DX2 ! ! D16 D(8,7,9,5) 180.0 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 0.000000 -0.671862 1.214232 2 6 0 0.000000 0.671862 1.214232 3 1 0 0.000000 -1.334601 2.080682 4 1 0 0.000000 1.334601 2.080682 5 6 0 0.000000 -1.229484 -0.176877 6 8 0 0.000000 -2.416314 -0.489514 7 6 0 0.000000 1.229484 -0.176877 8 8 0 0.000000 2.416314 -0.489514 9 8 0 0.000000 0.000000 -1.097175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343724 0.000000 3 H 1.090852 2.185550 0.000000 4 H 2.185550 1.090852 2.669202 0.000000 5 C 1.498709 2.355908 2.260005 3.416300 0.000000 6 O 2.438414 3.526979 2.788550 4.547007 1.227317 7 C 2.355908 1.498709 3.416300 2.260005 2.458968 8 O 3.526979 2.438414 4.547007 2.788550 3.659178 9 O 2.407073 2.407073 3.446728 3.446728 1.535766 6 7 8 9 6 O 0.000000 7 C 3.659178 0.000000 8 O 4.832628 1.227317 0.000000 9 O 2.491550 1.535766 2.491550 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.671862 -1.214232 2 6 0 0.000000 -0.671862 -1.214232 3 1 0 0.000000 1.334601 -2.080682 4 1 0 0.000000 -1.334601 -2.080682 5 6 0 0.000000 1.229484 0.176877 6 8 0 0.000000 2.416314 0.489514 7 6 0 0.000000 -1.229484 0.176877 8 8 0 0.000000 -2.416314 0.489514 9 8 0 0.000000 0.000000 1.097175 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0575036 2.1281103 1.6350727 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.3574368361 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= 109 RedAO= T EigKep= 1.47D-03 NBF= 43 13 15 38 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 43 13 15 38 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 (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (B1) Virtual (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=22806098. 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) = -379.261637445 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.21717 -19.20015 -19.20015 -10.36764 -10.36762 Alpha occ. eigenvalues -- -10.26369 -10.26287 -1.09902 -1.08240 -1.02131 Alpha occ. eigenvalues -- -0.84929 -0.70572 -0.60224 -0.59763 -0.52709 Alpha occ. eigenvalues -- -0.48292 -0.47689 -0.47501 -0.45551 -0.42516 Alpha occ. eigenvalues -- -0.40942 -0.33675 -0.33036 -0.32429 -0.30944 Alpha virt. eigenvalues -- -0.12772 -0.00366 0.04238 0.04757 0.09081 Alpha virt. eigenvalues -- 0.09986 0.14983 0.19092 0.24787 0.28445 Alpha virt. eigenvalues -- 0.35652 0.38582 0.47184 0.47928 0.51575 Alpha virt. eigenvalues -- 0.55793 0.56252 0.57469 0.58552 0.59417 Alpha virt. eigenvalues -- 0.61874 0.63173 0.74000 0.74402 0.79169 Alpha virt. eigenvalues -- 0.81690 0.84364 0.89948 0.90314 0.92476 Alpha virt. eigenvalues -- 0.97171 0.99071 1.00832 1.01778 1.07480 Alpha virt. eigenvalues -- 1.09525 1.12025 1.30188 1.33371 1.35172 Alpha virt. eigenvalues -- 1.35812 1.38725 1.43800 1.44999 1.47365 Alpha virt. eigenvalues -- 1.58400 1.61763 1.66129 1.72987 1.73636 Alpha virt. eigenvalues -- 1.73664 1.76633 1.77390 1.79794 1.85724 Alpha virt. eigenvalues -- 1.90219 1.93828 1.98053 2.01148 2.06544 Alpha virt. eigenvalues -- 2.15242 2.15470 2.18981 2.27373 2.40555 Alpha virt. eigenvalues -- 2.41006 2.54421 2.55127 2.58822 2.59360 Alpha virt. eigenvalues -- 2.67799 2.72708 2.86542 2.87331 2.95279 Alpha virt. eigenvalues -- 2.96354 3.12771 3.84984 3.94580 4.03076 Alpha virt. eigenvalues -- 4.19474 4.30678 4.38389 4.66445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202627 0.463923 0.353362 -0.029675 0.331010 -0.061124 2 C 0.463923 5.202627 -0.029675 0.353362 -0.031481 0.004402 3 H 0.353362 -0.029675 0.503787 -0.001751 -0.026670 -0.000380 4 H -0.029675 0.353362 -0.001751 0.503787 0.003854 -0.000035 5 C 0.331010 -0.031481 -0.026670 0.003854 4.366222 0.550609 6 O -0.061124 0.004402 -0.000380 -0.000035 0.550609 7.950523 7 C -0.031481 0.331010 0.003854 -0.026670 -0.018918 0.000055 8 O 0.004402 -0.061124 -0.000035 -0.000380 0.000055 -0.000007 9 O -0.080787 -0.080787 0.002193 0.002193 0.192386 -0.036199 7 8 9 1 C -0.031481 0.004402 -0.080787 2 C 0.331010 -0.061124 -0.080787 3 H 0.003854 -0.000035 0.002193 4 H -0.026670 -0.000380 0.002193 5 C -0.018918 0.000055 0.192386 6 O 0.000055 -0.000007 -0.036199 7 C 4.366222 0.550609 0.192386 8 O 0.550609 7.950523 -0.036199 9 O 0.192386 -0.036199 8.381105 Mulliken charges: 1 1 C -0.152257 2 C -0.152257 3 H 0.195315 4 H 0.195315 5 C 0.632932 6 O -0.407845 7 C 0.632932 8 O -0.407845 9 O -0.536290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043058 2 C 0.043058 5 C 0.632932 6 O -0.407845 7 C 0.632932 8 O -0.407845 9 O -0.536290 Electronic spatial extent (au): = 663.3379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0615 Tot= 4.0615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1750 YY= -47.0725 ZZ= -35.9631 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8952 YY= -7.0023 ZZ= 4.1071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.0157 XYY= 0.0000 XXY= 0.0000 XXZ= 3.7657 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.5377 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.7203 YYYY= -623.6097 ZZZZ= -195.1264 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -91.2262 XXZZ= -43.0011 YYZZ= -117.7793 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.633574368361D+02 E-N=-1.413805640168D+03 KE= 3.752196705678D+02 Symmetry A1 KE= 2.138684896257D+02 Symmetry A2 KE= 3.606908366186D+00 Symmetry B1 KE= 1.057882209606D+01 Symmetry B2 KE= 1.471654504798D+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 0.000000000 0.003528745 -0.003762993 2 6 0.000000000 -0.003528745 -0.003762993 3 1 0.000000000 0.002644890 -0.004761255 4 1 0.000000000 -0.002644890 -0.004761255 5 6 0.000000000 0.000800455 -0.012354842 6 8 0.000000000 0.065531047 -0.000580888 7 6 0.000000000 -0.000800455 -0.012354842 8 8 0.000000000 -0.065531047 -0.000580888 9 8 0.000000000 0.000000000 0.042919957 ------------------------------------------------------------------- Cartesian Forces: Max 0.065531047 RMS 0.020046755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063221317 RMS 0.021705418 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00448 0.00590 0.00611 0.01612 0.01638 Eigenvalues --- 0.02163 0.16000 0.16000 0.22643 0.24694 Eigenvalues --- 0.25000 0.25000 0.28330 0.28527 0.31452 Eigenvalues --- 0.32341 0.34714 0.34714 0.54079 0.92213 Eigenvalues --- 0.92213 RFO step: Lambda=-3.92954284D-02 EMin= 4.47998319D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.07538729 RMS(Int)= 0.00206441 Iteration 2 RMS(Cart)= 0.00230112 RMS(Int)= 0.00001782 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00001764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001764 ClnCor: largest displacement from symmetrization is 1.48D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53927 -0.01769 0.00000 -0.02628 -0.02626 2.51301 R2 2.06141 -0.00539 0.00000 -0.01281 -0.01281 2.04860 R3 2.83215 -0.01220 0.00000 -0.03034 -0.03033 2.80182 R4 2.06141 -0.00539 0.00000 -0.01281 -0.01281 2.04860 R5 2.83215 -0.01220 0.00000 -0.03034 -0.03033 2.80182 R6 2.31929 -0.06322 0.00000 -0.06039 -0.06039 2.25890 R7 2.90218 -0.05674 0.00000 -0.15971 -0.15974 2.74244 R8 2.31929 -0.06322 0.00000 -0.06039 -0.06039 2.25890 R9 2.90218 -0.05674 0.00000 -0.15971 -0.15974 2.74244 A1 2.22376 0.00744 0.00000 0.02521 0.02519 2.24895 A2 1.95203 -0.01324 0.00000 -0.04291 -0.04286 1.90917 A3 2.10739 0.00581 0.00000 0.01769 0.01767 2.12506 A4 2.22376 0.00744 0.00000 0.02521 0.02519 2.24895 A5 1.95203 -0.01324 0.00000 -0.04291 -0.04286 1.90917 A6 2.10739 0.00581 0.00000 0.01769 0.01767 2.12506 A7 2.20960 0.01259 0.00000 0.03938 0.03938 2.24898 A8 1.83212 0.01484 0.00000 0.04829 0.04828 1.88039 A9 2.24147 -0.02743 0.00000 -0.08767 -0.08766 2.15381 A10 2.20960 0.01259 0.00000 0.03938 0.03938 2.24898 A11 1.83212 0.01484 0.00000 0.04829 0.04828 1.88039 A12 2.24147 -0.02743 0.00000 -0.08767 -0.08766 2.15381 A13 1.85648 -0.00319 0.00000 -0.01077 -0.01083 1.84565 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.063221 0.000450 NO RMS Force 0.021705 0.000300 NO Maximum Displacement 0.249865 0.001800 NO RMS Displacement 0.075568 0.001200 NO Predicted change in Energy=-2.128500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.664915 1.237466 2 6 0 0.000000 0.664915 1.237466 3 1 0 0.000000 -1.345019 2.081668 4 1 0 0.000000 1.345019 2.081668 5 6 0 0.000000 -1.157087 -0.161123 6 8 0 0.000000 -2.284091 -0.559553 7 6 0 0.000000 1.157087 -0.161123 8 8 0 0.000000 2.284091 -0.559553 9 8 0 0.000000 0.000000 -1.037045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329830 0.000000 3 H 1.084075 2.180025 0.000000 4 H 2.180025 1.084075 2.690037 0.000000 5 C 1.482661 2.296899 2.250651 3.360156 0.000000 6 O 2.418886 3.453392 2.803196 4.488484 1.195359 7 C 2.296899 1.482661 3.360156 2.250651 2.314175 8 O 3.453392 2.418886 4.488484 2.803196 3.464167 9 O 2.369708 2.369708 3.396388 3.396388 1.451238 6 7 8 9 6 O 0.000000 7 C 3.464167 0.000000 8 O 4.568182 1.195359 0.000000 9 O 2.333467 1.451238 2.333467 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.664915 -1.240861 2 6 0 0.000000 -0.664915 -1.240861 3 1 0 0.000000 1.345019 -2.085064 4 1 0 0.000000 -1.345019 -2.085064 5 6 0 0.000000 1.157087 0.157728 6 8 0 0.000000 2.284091 0.556158 7 6 0 0.000000 -1.157087 0.157728 8 8 0 0.000000 -2.284091 0.556158 9 8 0 0.000000 0.000000 1.033650 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9112301 2.3695254 1.7645476 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.6808459427 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= 109 RedAO= T EigKep= 1.21D-03 NBF= 43 13 15 38 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 43 13 15 38 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfma.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=22806098. 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) = -379.285829680 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0092 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 0.000000000 -0.004385034 0.002706842 2 6 0.000000000 0.004385034 0.002706842 3 1 0.000000000 -0.000025822 -0.001345556 4 1 0.000000000 0.000025822 -0.001345556 5 6 0.000000000 0.017263932 -0.015508899 6 8 0.000000000 0.002869030 -0.003620603 7 6 0.000000000 -0.017263932 -0.015508899 8 8 0.000000000 -0.002869030 -0.003620603 9 8 0.000000000 0.000000000 0.035536429 ------------------------------------------------------------------- Cartesian Forces: Max 0.035536429 RMS 0.009505145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026474209 RMS 0.006763089 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.42D-02 DEPred=-2.13D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00613 0.00637 0.01563 0.01650 Eigenvalues --- 0.02176 0.15961 0.16000 0.19421 0.22689 Eigenvalues --- 0.25000 0.25122 0.27031 0.28474 0.31348 Eigenvalues --- 0.33296 0.34714 0.34762 0.55004 0.92213 Eigenvalues --- 1.01742 RFO step: Lambda=-3.78648427D-03 EMin= 4.40815833D-03 Quartic linear search produced a step of 0.30447. Iteration 1 RMS(Cart)= 0.03765284 RMS(Int)= 0.00074186 Iteration 2 RMS(Cart)= 0.00100656 RMS(Int)= 0.00017752 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00017752 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51301 0.00403 -0.00799 0.01855 0.01026 2.52327 R2 2.04860 -0.00103 -0.00390 0.00045 -0.00345 2.04516 R3 2.80182 0.00116 -0.00923 0.01592 0.00659 2.80841 R4 2.04860 -0.00103 -0.00390 0.00045 -0.00345 2.04516 R5 2.80182 0.00116 -0.00923 0.01592 0.00659 2.80841 R6 2.25890 -0.00150 -0.01839 0.01384 -0.00455 2.25435 R7 2.74244 -0.02647 -0.04863 -0.06332 -0.11171 2.63073 R8 2.25890 -0.00150 -0.01839 0.01384 -0.00455 2.25435 R9 2.74244 -0.02647 -0.04863 -0.06332 -0.11171 2.63073 A1 2.24895 0.00361 0.00767 0.00920 0.01708 2.26603 A2 1.90917 -0.00545 -0.01305 -0.00781 -0.02128 1.88788 A3 2.12506 0.00184 0.00538 -0.00139 0.00420 2.12927 A4 2.24895 0.00361 0.00767 0.00920 0.01708 2.26603 A5 1.90917 -0.00545 -0.01305 -0.00781 -0.02128 1.88788 A6 2.12506 0.00184 0.00538 -0.00139 0.00420 2.12927 A7 2.24898 0.00496 0.01199 0.01085 0.02278 2.27177 A8 1.88039 -0.00006 0.01470 -0.01902 -0.00421 1.87619 A9 2.15381 -0.00491 -0.02669 0.00817 -0.01857 2.13523 A10 2.24898 0.00496 0.01199 0.01085 0.02278 2.27177 A11 1.88039 -0.00006 0.01470 -0.01902 -0.00421 1.87619 A12 2.15381 -0.00491 -0.02669 0.00817 -0.01857 2.13523 A13 1.84565 0.01101 -0.00330 0.05366 0.05099 1.89664 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.026474 0.000450 NO RMS Force 0.006763 0.000300 NO Maximum Displacement 0.122426 0.001800 NO RMS Displacement 0.038106 0.001200 NO Predicted change in Energy=-4.292523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.667629 1.251477 2 6 0 0.000000 0.667629 1.251477 3 1 0 0.000000 -1.360885 2.082540 4 1 0 0.000000 1.360885 2.082540 5 6 0 0.000000 -1.131012 -0.160583 6 8 0 0.000000 -2.237139 -0.607369 7 6 0 0.000000 1.131012 -0.160583 8 8 0 0.000000 2.237139 -0.607369 9 8 0 0.000000 0.000000 -0.972260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335257 0.000000 3 H 1.082252 2.192152 0.000000 4 H 2.192152 1.082252 2.721769 0.000000 5 C 1.486149 2.286706 2.254870 3.352782 0.000000 6 O 2.432832 3.448620 2.829033 4.492369 1.192952 7 C 2.286706 1.486149 3.352782 2.254870 2.262024 8 O 3.448620 2.432832 4.492369 2.829033 3.397655 9 O 2.321796 2.321796 3.344220 3.344220 1.392124 6 7 8 9 6 O 0.000000 7 C 3.397655 0.000000 8 O 4.474278 1.192952 0.000000 9 O 2.266702 1.392124 2.266702 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.667629 -1.256281 2 6 0 0.000000 -0.667629 -1.256281 3 1 0 0.000000 1.360885 -2.087343 4 1 0 0.000000 -1.360885 -2.087343 5 6 0 0.000000 1.131012 0.155779 6 8 0 0.000000 2.237139 0.602565 7 6 0 0.000000 -1.131012 0.155779 8 8 0 0.000000 -2.237139 0.602565 9 8 0 0.000000 0.000000 0.967457 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8615195 2.4624601 1.8121252 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.0382709667 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= 109 RedAO= T EigKep= 1.15D-03 NBF= 43 13 15 38 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 43 13 15 38 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfma.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=22806098. 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) = -379.289399701 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0086 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 0.000000000 -0.000338936 0.003108106 2 6 0.000000000 0.000338936 0.003108106 3 1 0.000000000 0.000157043 0.000191826 4 1 0.000000000 -0.000157043 0.000191826 5 6 0.000000000 0.006625886 -0.000555134 6 8 0.000000000 -0.009194182 -0.002101965 7 6 0.000000000 -0.006625886 -0.000555134 8 8 0.000000000 0.009194182 -0.002101965 9 8 0.000000000 0.000000000 -0.001285665 ------------------------------------------------------------------- Cartesian Forces: Max 0.009194182 RMS 0.003264000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009312245 RMS 0.002382567 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.57D-03 DEPred=-4.29D-03 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 8.4853D-01 5.2908D-01 Trust test= 8.32D-01 RLast= 1.76D-01 DXMaxT set to 5.29D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.00620 0.00646 0.01546 0.01660 Eigenvalues --- 0.02188 0.16000 0.16016 0.22717 0.23826 Eigenvalues --- 0.25000 0.25167 0.27264 0.28480 0.31293 Eigenvalues --- 0.34557 0.34714 0.35098 0.54828 0.92213 Eigenvalues --- 1.08454 RFO step: Lambda=-2.05650044D-04 EMin= 4.26726361D-03 Quartic linear search produced a step of -0.06996. Iteration 1 RMS(Cart)= 0.00381994 RMS(Int)= 0.00001495 Iteration 2 RMS(Cart)= 0.00000934 RMS(Int)= 0.00001276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001276 ClnCor: largest displacement from symmetrization is 2.54D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52327 0.00066 -0.00072 0.00098 0.00028 2.52355 R2 2.04516 0.00005 0.00024 -0.00040 -0.00016 2.04500 R3 2.80841 0.00329 -0.00046 0.00862 0.00817 2.81658 R4 2.04516 0.00005 0.00024 -0.00040 -0.00016 2.04500 R5 2.80841 0.00329 -0.00046 0.00862 0.00817 2.81658 R6 2.25435 0.00931 0.00032 0.00763 0.00795 2.26230 R7 2.63073 0.00207 0.00782 -0.00401 0.00379 2.63452 R8 2.25435 0.00931 0.00032 0.00763 0.00795 2.26230 R9 2.63073 0.00207 0.00782 -0.00401 0.00379 2.63452 A1 2.26603 -0.00031 -0.00120 0.00005 -0.00116 2.26487 A2 1.88788 0.00012 0.00149 -0.00185 -0.00033 1.88756 A3 2.12927 0.00019 -0.00029 0.00180 0.00149 2.13076 A4 2.26603 -0.00031 -0.00120 0.00005 -0.00116 2.26487 A5 1.88788 0.00012 0.00149 -0.00185 -0.00033 1.88756 A6 2.12927 0.00019 -0.00029 0.00180 0.00149 2.13076 A7 2.27177 -0.00163 -0.00159 -0.00344 -0.00503 2.26674 A8 1.87619 -0.00011 0.00029 0.00086 0.00115 1.87734 A9 2.13523 0.00174 0.00130 0.00257 0.00388 2.13911 A10 2.27177 -0.00163 -0.00159 -0.00344 -0.00503 2.26674 A11 1.87619 -0.00011 0.00029 0.00086 0.00115 1.87734 A12 2.13523 0.00174 0.00130 0.00257 0.00388 2.13911 A13 1.89664 -0.00002 -0.00357 0.00196 -0.00165 1.89499 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009312 0.000450 NO RMS Force 0.002383 0.000300 NO Maximum Displacement 0.013146 0.001800 NO RMS Displacement 0.003820 0.001200 NO Predicted change in Energy=-1.261559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.667703 1.253101 2 6 0 0.000000 0.667703 1.253101 3 1 0 0.000000 -1.359938 2.084905 4 1 0 0.000000 1.359938 2.084905 5 6 0 0.000000 -1.131972 -0.163218 6 8 0 0.000000 -2.244095 -0.606355 7 6 0 0.000000 1.131972 -0.163218 8 8 0 0.000000 2.244095 -0.606355 9 8 0 0.000000 0.000000 -0.976998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335406 0.000000 3 H 1.082168 2.191626 0.000000 4 H 2.191626 1.082168 2.719876 0.000000 5 C 1.490471 2.290150 2.259652 3.356139 0.000000 6 O 2.437743 3.454873 2.832776 4.497993 1.197159 7 C 2.290150 1.490471 3.356139 2.259652 2.263943 8 O 3.454873 2.437743 4.497993 2.832776 3.405026 9 O 2.327911 2.327911 3.350326 3.350326 1.394130 6 7 8 9 6 O 0.000000 7 C 3.405026 0.000000 8 O 4.488191 1.197159 0.000000 9 O 2.274498 1.394130 2.274498 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.667703 -1.258486 2 6 0 0.000000 -0.667703 -1.258486 3 1 0 0.000000 1.359938 -2.090290 4 1 0 0.000000 -1.359938 -2.090290 5 6 0 0.000000 1.131972 0.157833 6 8 0 0.000000 2.244095 0.600970 7 6 0 0.000000 -1.131972 0.157833 8 8 0 0.000000 -2.244095 0.600970 9 8 0 0.000000 0.000000 0.971613 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8392006 2.4499669 1.8038016 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.4260161847 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 43 13 15 38 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 43 13 15 38 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfma.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=22806098. 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(RB3LYP) = -379.289539790 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0088 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 0.000000000 -0.000219023 0.000339272 2 6 0.000000000 0.000219023 0.000339272 3 1 0.000000000 -0.000070169 0.000015073 4 1 0.000000000 0.000070169 0.000015073 5 6 0.000000000 0.001009862 -0.000758182 6 8 0.000000000 -0.001253448 0.000045883 7 6 0.000000000 -0.001009862 -0.000758182 8 8 0.000000000 0.001253448 0.000045883 9 8 0.000000000 0.000000000 0.000715909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001253448 RMS 0.000515852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147430 RMS 0.000342442 Search for a local minimum. Step number 4 out of a maximum of 48 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 4 DE= -1.40D-04 DEPred=-1.26D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 8.8980D-01 5.8643D-02 Trust test= 1.11D+00 RLast= 1.95D-02 DXMaxT set to 5.29D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.00619 0.00645 0.01544 0.01657 Eigenvalues --- 0.02186 0.16000 0.16070 0.22392 0.22716 Eigenvalues --- 0.24938 0.25000 0.27492 0.28480 0.31295 Eigenvalues --- 0.34661 0.34714 0.34814 0.54884 0.92213 Eigenvalues --- 0.99187 RFO step: Lambda=-4.81492399D-06 EMin= 4.27303120D-03 Quartic linear search produced a step of 0.15337. Iteration 1 RMS(Cart)= 0.00095971 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.71D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52355 0.00029 0.00004 0.00042 0.00046 2.52401 R2 2.04500 0.00006 -0.00002 0.00014 0.00011 2.04511 R3 2.81658 0.00034 0.00125 -0.00009 0.00117 2.81775 R4 2.04500 0.00006 -0.00002 0.00014 0.00011 2.04511 R5 2.81658 0.00034 0.00125 -0.00009 0.00117 2.81775 R6 2.26230 0.00115 0.00122 0.00002 0.00123 2.26354 R7 2.63452 -0.00001 0.00058 -0.00146 -0.00088 2.63365 R8 2.26230 0.00115 0.00122 0.00002 0.00123 2.26354 R9 2.63452 -0.00001 0.00058 -0.00146 -0.00088 2.63365 A1 2.26487 0.00005 -0.00018 0.00058 0.00040 2.26527 A2 1.88756 -0.00001 -0.00005 -0.00011 -0.00016 1.88739 A3 2.13076 -0.00004 0.00023 -0.00047 -0.00024 2.13052 A4 2.26487 0.00005 -0.00018 0.00058 0.00040 2.26527 A5 1.88756 -0.00001 -0.00005 -0.00011 -0.00016 1.88739 A6 2.13076 -0.00004 0.00023 -0.00047 -0.00024 2.13052 A7 2.26674 -0.00049 -0.00077 -0.00138 -0.00215 2.26459 A8 1.87734 -0.00016 0.00018 -0.00058 -0.00040 1.87693 A9 2.13911 0.00065 0.00059 0.00196 0.00255 2.14167 A10 2.26674 -0.00049 -0.00077 -0.00138 -0.00215 2.26459 A11 1.87734 -0.00016 0.00018 -0.00058 -0.00040 1.87693 A12 2.13911 0.00065 0.00059 0.00196 0.00255 2.14167 A13 1.89499 0.00032 -0.00025 0.00138 0.00113 1.89612 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.002964 0.001800 NO RMS Displacement 0.000960 0.001200 YES Predicted change in Energy=-4.857020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.667825 1.252982 2 6 0 0.000000 0.667825 1.252982 3 1 0 0.000000 -1.360433 2.084552 4 1 0 0.000000 1.360433 2.084552 5 6 0 0.000000 -1.132054 -0.163999 6 8 0 0.000000 -2.245664 -0.605166 7 6 0 0.000000 1.132054 -0.163999 8 8 0 0.000000 2.245664 -0.605166 9 8 0 0.000000 0.000000 -0.976867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335650 0.000000 3 H 1.082227 2.192109 0.000000 4 H 2.192109 1.082227 2.720867 0.000000 5 C 1.491088 2.290721 2.260119 3.356855 0.000000 6 O 2.437681 3.455594 2.831645 4.498724 1.197812 7 C 2.290721 1.491088 3.356855 2.260119 2.264109 8 O 3.455594 2.437681 4.498724 2.831645 3.406407 9 O 2.327707 2.327707 3.350085 3.350085 1.393665 6 7 8 9 6 O 0.000000 7 C 3.406407 0.000000 8 O 4.491328 1.197812 0.000000 9 O 2.276218 1.393665 2.276218 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.667825 -1.258196 2 6 0 0.000000 -0.667825 -1.258196 3 1 0 0.000000 1.360433 -2.089766 4 1 0 0.000000 -1.360433 -2.089766 5 6 0 0.000000 1.132054 0.158785 6 8 0 0.000000 2.245664 0.599952 7 6 0 0.000000 -1.132054 0.158785 8 8 0 0.000000 -2.245664 0.599952 9 8 0 0.000000 0.000000 0.971654 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8440599 2.4471623 1.8026181 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3616844035 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 43 13 15 38 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 43 13 15 38 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfma.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=22806098. 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(RB3LYP) = -379.289544593 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0088 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 0.000000000 0.000036346 0.000073008 2 6 0.000000000 -0.000036346 0.000073008 3 1 0.000000000 -0.000030407 -0.000019827 4 1 0.000000000 0.000030407 -0.000019827 5 6 0.000000000 0.000000934 -0.000013927 6 8 0.000000000 0.000062649 0.000031444 7 6 0.000000000 -0.000000934 -0.000013927 8 8 0.000000000 -0.000062649 0.000031444 9 8 0.000000000 0.000000000 -0.000141398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141398 RMS 0.000041342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101563 RMS 0.000036034 Search for a local minimum. Step number 5 out of a maximum of 48 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 5 DE= -4.80D-06 DEPred=-4.86D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 5.65D-03 DXNew= 8.8980D-01 1.6952D-02 Trust test= 9.89D-01 RLast= 5.65D-03 DXMaxT set to 5.29D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00427 0.00618 0.00644 0.01544 0.01658 Eigenvalues --- 0.02186 0.15848 0.16000 0.21434 0.22716 Eigenvalues --- 0.24382 0.25000 0.28481 0.29638 0.31294 Eigenvalues --- 0.33961 0.34714 0.34793 0.55208 0.92213 Eigenvalues --- 1.02266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.56186864D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98104 0.01896 Iteration 1 RMS(Cart)= 0.00015989 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.27D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52401 -0.00003 -0.00001 -0.00003 -0.00004 2.52398 R2 2.04511 0.00000 0.00000 0.00002 0.00002 2.04513 R3 2.81775 0.00004 -0.00002 0.00017 0.00015 2.81789 R4 2.04511 0.00000 0.00000 0.00002 0.00002 2.04513 R5 2.81775 0.00004 -0.00002 0.00017 0.00015 2.81789 R6 2.26354 -0.00007 -0.00002 -0.00002 -0.00004 2.26350 R7 2.63365 0.00001 0.00002 0.00004 0.00006 2.63370 R8 2.26354 -0.00007 -0.00002 -0.00002 -0.00004 2.26350 R9 2.63365 0.00001 0.00002 0.00004 0.00006 2.63370 A1 2.26527 0.00005 -0.00001 0.00029 0.00028 2.26556 A2 1.88739 -0.00002 0.00000 -0.00010 -0.00009 1.88730 A3 2.13052 -0.00002 0.00000 -0.00019 -0.00019 2.13033 A4 2.26527 0.00005 -0.00001 0.00029 0.00028 2.26556 A5 1.88739 -0.00002 0.00000 -0.00010 -0.00009 1.88730 A6 2.13052 -0.00002 0.00000 -0.00019 -0.00019 2.13033 A7 2.26459 -0.00004 0.00004 -0.00025 -0.00021 2.26437 A8 1.87693 0.00008 0.00001 0.00026 0.00027 1.87720 A9 2.14167 -0.00003 -0.00005 -0.00001 -0.00006 2.14161 A10 2.26459 -0.00004 0.00004 -0.00025 -0.00021 2.26437 A11 1.87693 0.00008 0.00001 0.00026 0.00027 1.87720 A12 2.14167 -0.00003 -0.00005 -0.00001 -0.00006 2.14161 A13 1.89612 -0.00010 -0.00002 -0.00033 -0.00035 1.89577 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-8.062601D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3356 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0822 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4911 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0822 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4911 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1978 -DE/DX = -0.0001 ! ! R7 R(5,9) 1.3937 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1978 -DE/DX = -0.0001 ! ! R9 R(7,9) 1.3937 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.7907 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.1398 -DE/DX = 0.0 ! ! A3 A(3,1,5) 122.0696 -DE/DX = 0.0 ! ! A4 A(1,2,4) 129.7907 -DE/DX = 0.0 ! ! A5 A(1,2,7) 108.1398 -DE/DX = 0.0 ! ! A6 A(4,2,7) 122.0696 -DE/DX = 0.0 ! ! A7 A(1,5,6) 129.7512 -DE/DX = 0.0 ! ! A8 A(1,5,9) 107.5404 -DE/DX = 0.0001 ! ! A9 A(6,5,9) 122.7084 -DE/DX = 0.0 ! ! A10 A(2,7,8) 129.7512 -DE/DX = 0.0 ! ! A11 A(2,7,9) 107.5404 -DE/DX = 0.0001 ! ! A12 A(8,7,9) 122.7084 -DE/DX = 0.0 ! ! A13 A(5,9,7) 108.6397 -DE/DX = -0.0001 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,5,9) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,7,9) 0.0 -DE/DX = 0.0 ! ! D11 D(4,2,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(4,2,7,9) 180.0 -DE/DX = 0.0 ! ! D13 D(1,5,9,7) 0.0 -DE/DX = 0.0 ! ! D14 D(6,5,9,7) 180.0 -DE/DX = 0.0 ! ! D15 D(2,7,9,5) 0.0 -DE/DX = 0.0 ! ! D16 D(8,7,9,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.667825 1.252982 2 6 0 0.000000 0.667825 1.252982 3 1 0 0.000000 -1.360433 2.084552 4 1 0 0.000000 1.360433 2.084552 5 6 0 0.000000 -1.132054 -0.163999 6 8 0 0.000000 -2.245664 -0.605166 7 6 0 0.000000 1.132054 -0.163999 8 8 0 0.000000 2.245664 -0.605166 9 8 0 0.000000 0.000000 -0.976867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335650 0.000000 3 H 1.082227 2.192109 0.000000 4 H 2.192109 1.082227 2.720867 0.000000 5 C 1.491088 2.290721 2.260119 3.356855 0.000000 6 O 2.437681 3.455594 2.831645 4.498724 1.197812 7 C 2.290721 1.491088 3.356855 2.260119 2.264109 8 O 3.455594 2.437681 4.498724 2.831645 3.406407 9 O 2.327707 2.327707 3.350085 3.350085 1.393665 6 7 8 9 6 O 0.000000 7 C 3.406407 0.000000 8 O 4.491328 1.197812 0.000000 9 O 2.276218 1.393665 2.276218 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.667825 -1.258196 2 6 0 0.000000 -0.667825 -1.258196 3 1 0 0.000000 1.360433 -2.089766 4 1 0 0.000000 -1.360433 -2.089766 5 6 0 0.000000 1.132054 0.158785 6 8 0 0.000000 2.245664 0.599952 7 6 0 0.000000 -1.132054 0.158785 8 8 0 0.000000 -2.245664 0.599952 9 8 0 0.000000 0.000000 0.971654 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8440599 2.4471623 1.8026181 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.22790 -19.18059 -19.18058 -10.35456 -10.35454 Alpha occ. eigenvalues -- -10.25823 -10.25736 -1.15253 -1.08984 -1.05186 Alpha occ. eigenvalues -- -0.85817 -0.70979 -0.64289 -0.60604 -0.52411 Alpha occ. eigenvalues -- -0.50826 -0.48822 -0.47197 -0.45197 -0.42646 Alpha occ. eigenvalues -- -0.42005 -0.34700 -0.33138 -0.32675 -0.29930 Alpha virt. eigenvalues -- -0.11715 0.02380 0.05104 0.08976 0.12219 Alpha virt. eigenvalues -- 0.14153 0.18414 0.21129 0.27817 0.29618 Alpha virt. eigenvalues -- 0.38966 0.39427 0.46757 0.48059 0.49201 Alpha virt. eigenvalues -- 0.55425 0.55904 0.58266 0.59880 0.62339 Alpha virt. eigenvalues -- 0.63886 0.64850 0.74305 0.75738 0.79808 Alpha virt. eigenvalues -- 0.80606 0.84894 0.89712 0.92558 0.95140 Alpha virt. eigenvalues -- 0.96286 0.99209 1.01924 1.02257 1.07470 Alpha virt. eigenvalues -- 1.12103 1.12778 1.29044 1.31566 1.34272 Alpha virt. eigenvalues -- 1.35573 1.41017 1.46628 1.49178 1.50471 Alpha virt. eigenvalues -- 1.59371 1.70030 1.73205 1.73931 1.76528 Alpha virt. eigenvalues -- 1.76958 1.77834 1.78246 1.79955 1.90539 Alpha virt. eigenvalues -- 1.92709 1.97067 2.03901 2.05350 2.10190 Alpha virt. eigenvalues -- 2.22302 2.24732 2.27971 2.30518 2.49433 Alpha virt. eigenvalues -- 2.50493 2.59197 2.61030 2.61893 2.66445 Alpha virt. eigenvalues -- 2.73548 2.79905 2.90840 2.95319 3.00339 Alpha virt. eigenvalues -- 3.12295 3.20112 3.93496 3.97147 4.07767 Alpha virt. eigenvalues -- 4.31380 4.33415 4.42581 4.78284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221353 0.464549 0.358011 -0.029667 0.337160 -0.069344 2 C 0.464549 5.221353 -0.029667 0.358011 -0.028182 0.004175 3 H 0.358011 -0.029667 0.501455 -0.001873 -0.027259 -0.000044 4 H -0.029667 0.358011 -0.001873 0.501455 0.004140 -0.000037 5 C 0.337160 -0.028182 -0.027259 0.004140 4.302550 0.608645 6 O -0.069344 0.004175 -0.000044 -0.000037 0.608645 7.934001 7 C -0.028182 0.337160 0.004140 -0.027259 -0.038036 -0.000108 8 O 0.004175 -0.069344 -0.000037 -0.000044 -0.000108 -0.000026 9 O -0.097238 -0.097238 0.002362 0.002362 0.229043 -0.062866 7 8 9 1 C -0.028182 0.004175 -0.097238 2 C 0.337160 -0.069344 -0.097238 3 H 0.004140 -0.000037 0.002362 4 H -0.027259 -0.000044 0.002362 5 C -0.038036 -0.000108 0.229043 6 O -0.000108 -0.000026 -0.062866 7 C 4.302550 0.608645 0.229043 8 O 0.608645 7.934001 -0.062866 9 O 0.229043 -0.062866 8.316893 Mulliken charges: 1 1 C -0.160816 2 C -0.160816 3 H 0.192912 4 H 0.192912 5 C 0.612048 6 O -0.414397 7 C 0.612048 8 O -0.414397 9 O -0.459494 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032095 2 C 0.032095 5 C 0.612048 6 O -0.414397 7 C 0.612048 8 O -0.414397 9 O -0.459494 Electronic spatial extent (au): = 611.7267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0719 Tot= 4.0719 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7061 YY= -46.9582 ZZ= -35.6250 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0570 YY= -7.1951 ZZ= 4.1381 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.4580 XYY= 0.0000 XXY= 0.0000 XXZ= 4.2865 XZZ= 0.0000 YZZ= 0.0000 YYZ= -11.1308 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0825 YYYY= -547.8400 ZZZZ= -199.1250 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.9009 XXZZ= -43.5422 YYZZ= -108.5008 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.743616844035D+02 E-N=-1.436267463966D+03 KE= 3.759866817885D+02 Symmetry A1 KE= 2.141189286092D+02 Symmetry A2 KE= 3.583368566925D+00 Symmetry B1 KE= 1.062141186653D+01 Symmetry B2 KE= 1.476629727458D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C4H2O3|PTF11|14-Fe b-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,0.,-0.6678249472,1.2529820615|C,0.,0.6678249472,1.2529820615|H, 0.,-1.3604332781,2.0845518379|H,0.,1.3604332781,2.0845518379|C,0.,-1.1 32054447,-0.163998879|O,0.,-2.2456639348,-0.6051659737|C,0.,1.13205444 7,-0.163998879|O,0.,2.2456639348,-0.6051659737|O,0.,0.,-0.9768673834|| Version=EM64W-G09RevD.01|State=1-A1|HF=-379.2895446|RMSD=6.656e-009|RM SF=4.134e-005|Dipole=0.,0.,1.6020257|Quadrupole=2.2727966,-5.349368,3. 0765714,0.,0.,0.|PG=C02V [C2(O1),SGV(C4H2O2)]||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 14 07:59:41 2014.