Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6352. 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 09-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Di els-Alder\regioDA\B3YLP REGIO DA\PSRWMALEICOPT.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- PSRWMALEICOPT ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66544 0. 1.28283 H 1.30015 0. 2.14424 C -0.66544 0. 1.28283 H -1.30015 0. 2.14424 C -1.1191 0. -0.18125 C 1.1191 0. -0.18125 O 0. 0. -1.08435 O -2.31257 0. -0.55204 O 2.31257 0. -0.55204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3309 estimate D2E/DX2 ! ! R3 R(1,6) 1.5328 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.5328 estimate D2E/DX2 ! ! R6 R(5,7) 1.438 estimate D2E/DX2 ! ! R7 R(5,8) 1.2497 estimate D2E/DX2 ! ! R8 R(6,7) 1.438 estimate D2E/DX2 ! ! R9 R(6,9) 1.2497 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.3837 estimate D2E/DX2 ! ! A2 A(2,1,6) 126.4005 estimate D2E/DX2 ! ! A3 A(3,1,6) 107.2158 estimate D2E/DX2 ! ! A4 A(1,3,4) 126.3837 estimate D2E/DX2 ! ! A5 A(1,3,5) 107.2158 estimate D2E/DX2 ! ! A6 A(4,3,5) 126.4005 estimate D2E/DX2 ! ! A7 A(3,5,7) 111.6873 estimate D2E/DX2 ! ! A8 A(3,5,8) 124.4747 estimate D2E/DX2 ! ! A9 A(7,5,8) 123.838 estimate D2E/DX2 ! ! A10 A(1,6,7) 111.6873 estimate D2E/DX2 ! ! A11 A(1,6,9) 124.4747 estimate D2E/DX2 ! ! A12 A(7,6,9) 123.838 estimate D2E/DX2 ! ! A13 A(5,7,6) 102.1938 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,6,9) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,6,9) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,5,7) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,5,8) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,5,7) 180.0 estimate D2E/DX2 ! ! D12 D(4,3,5,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,5,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(8,5,7,6) 180.0 estimate D2E/DX2 ! ! D15 D(1,6,7,5) 0.0 estimate D2E/DX2 ! ! D16 D(9,6,7,5) 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 0.665445 0.000000 1.282831 2 1 0 1.300154 0.000000 2.144244 3 6 0 -0.665445 0.000000 1.282831 4 1 0 -1.300154 0.000000 2.144244 5 6 0 -1.119097 0.000000 -0.181253 6 6 0 1.119097 0.000000 -0.181253 7 8 0 0.000000 0.000000 -1.084350 8 8 0 -2.312569 0.000000 -0.552039 9 8 0 2.312569 0.000000 -0.552039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069995 0.000000 3 C 1.330890 2.146069 0.000000 4 H 2.146069 2.600309 1.069995 0.000000 5 C 2.308274 3.355698 1.532756 2.332535 0.000000 6 C 1.532756 2.332535 2.308274 3.355698 2.238193 7 O 2.458935 3.480549 2.458935 3.480549 1.438041 8 O 3.497901 4.507961 2.465718 2.880091 1.249743 9 O 2.465718 2.880091 3.497901 4.507961 3.451639 6 7 8 9 6 C 0.000000 7 O 1.438041 0.000000 8 O 3.451639 2.373042 0.000000 9 O 1.249743 2.373042 4.625137 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 0.665445 -1.282831 2 1 0 0.000000 1.300154 -2.144244 3 6 0 0.000000 -0.665445 -1.282831 4 1 0 0.000000 -1.300154 -2.144244 5 6 0 0.000000 -1.119097 0.181253 6 6 0 0.000000 1.119097 0.181253 7 8 0 0.000000 0.000000 1.084350 8 8 0 0.000000 -2.312569 0.552039 9 8 0 0.000000 2.312569 0.552039 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4855542 2.3487135 1.7242752 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 267.4973703547 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= 1.40D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) Virtual (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (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) = -379.269600679 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0104 ********************************************************************** 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) (A1) (A2) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.24848 -19.18456 -19.18456 -10.36766 -10.36764 Alpha occ. eigenvalues -- -10.26359 -10.26269 -1.13237 -1.06182 -1.03250 Alpha occ. eigenvalues -- -0.86019 -0.69339 -0.62993 -0.61789 -0.51918 Alpha occ. eigenvalues -- -0.49446 -0.49048 -0.46600 -0.44233 -0.43911 Alpha occ. eigenvalues -- -0.41003 -0.35262 -0.32754 -0.31997 -0.29879 Alpha virt. eigenvalues -- -0.11865 -0.00622 0.03400 0.07417 0.10536 Alpha virt. eigenvalues -- 0.11247 0.16346 0.18188 0.26396 0.28164 Alpha virt. eigenvalues -- 0.35081 0.38720 0.46877 0.46916 0.50693 Alpha virt. eigenvalues -- 0.55308 0.56277 0.56434 0.56438 0.60064 Alpha virt. eigenvalues -- 0.63033 0.63613 0.74502 0.75241 0.80324 Alpha virt. eigenvalues -- 0.80755 0.84428 0.89803 0.91494 0.92642 Alpha virt. eigenvalues -- 0.98048 0.98261 1.00953 1.02350 1.05487 Alpha virt. eigenvalues -- 1.09420 1.11699 1.29894 1.31839 1.32764 Alpha virt. eigenvalues -- 1.33551 1.40326 1.43771 1.47880 1.50025 Alpha virt. eigenvalues -- 1.56661 1.64740 1.69693 1.73770 1.74289 Alpha virt. eigenvalues -- 1.74718 1.77831 1.78034 1.80899 1.86258 Alpha virt. eigenvalues -- 1.89457 1.93186 1.99433 1.99663 2.08196 Alpha virt. eigenvalues -- 2.19639 2.24563 2.24839 2.27691 2.42310 Alpha virt. eigenvalues -- 2.47375 2.52289 2.57776 2.58188 2.58663 Alpha virt. eigenvalues -- 2.66960 2.70185 2.82758 2.88327 2.92866 Alpha virt. eigenvalues -- 3.02252 3.13926 3.88118 3.94879 4.03475 Alpha virt. eigenvalues -- 4.25060 4.31068 4.35932 4.72121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223194 0.367085 0.420319 -0.034673 -0.029162 0.331600 2 H 0.367085 0.492804 -0.034673 -0.001689 0.004052 -0.024445 3 C 0.420319 -0.034673 5.223194 0.367085 0.331600 -0.029162 4 H -0.034673 -0.001689 0.367085 0.492804 -0.024445 0.004052 5 C -0.029162 0.004052 0.331600 -0.024445 4.396561 -0.039778 6 C 0.331600 -0.024445 -0.029162 0.004052 -0.039778 4.396561 7 O -0.073836 0.001373 -0.073836 0.001373 0.200246 0.200246 8 O 0.005358 -0.000046 -0.065297 -0.001284 0.546130 -0.000726 9 O -0.065297 -0.001284 0.005358 -0.000046 -0.000726 0.546130 7 8 9 1 C -0.073836 0.005358 -0.065297 2 H 0.001373 -0.000046 -0.001284 3 C -0.073836 -0.065297 0.005358 4 H 0.001373 -0.001284 -0.000046 5 C 0.200246 0.546130 -0.000726 6 C 0.200246 -0.000726 0.546130 7 O 8.299499 -0.048254 -0.048254 8 O -0.048254 8.002613 -0.000019 9 O -0.048254 -0.000019 8.002613 Mulliken charges: 1 1 C -0.144589 2 H 0.196822 3 C -0.144589 4 H 0.196822 5 C 0.615520 6 C 0.615520 7 O -0.458557 8 O -0.438475 9 O -0.438475 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052233 3 C 0.052233 5 C 0.615520 6 C 0.615520 7 O -0.458557 8 O -0.438475 9 O -0.438475 Electronic spatial extent (au): = 635.7330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.1294 Tot= 4.1294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1120 YY= -48.6199 ZZ= -34.8887 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0949 YY= -8.4130 ZZ= 5.3181 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.2843 XYY= 0.0000 XXY= 0.0000 XXZ= 4.1027 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.6231 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.7080 YYYY= -576.2597 ZZZZ= -201.6689 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -84.4965 XXZZ= -45.2090 YYZZ= -113.3866 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.674973703547D+02 E-N=-1.422067935263D+03 KE= 3.753667225374D+02 Symmetry A1 KE= 2.138074936294D+02 Symmetry A2 KE= 3.565657038683D+00 Symmetry B1 KE= 1.058233869586D+01 Symmetry B2 KE= 1.474112331734D+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 -0.010008161 0.000000000 -0.035040066 2 1 0.012797744 0.000000000 0.001039102 3 6 0.010008161 0.000000000 -0.035040066 4 1 -0.012797744 0.000000000 0.001039102 5 6 -0.075516998 0.000000000 -0.010751657 6 6 0.075516998 0.000000000 -0.010751657 7 8 0.000000000 0.000000000 0.061016461 8 8 0.078870725 0.000000000 0.014244391 9 8 -0.078870725 0.000000000 0.014244391 ------------------------------------------------------------------- Cartesian Forces: Max 0.078870725 RMS 0.033989372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079545652 RMS 0.022406140 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 --- 0.00578 0.00607 0.00783 0.01351 0.01525 Eigenvalues --- 0.02076 0.16000 0.16000 0.22717 0.24731 Eigenvalues --- 0.25000 0.25000 0.28292 0.29083 0.37231 Eigenvalues --- 0.37231 0.38301 0.38800 0.56998 0.83332 Eigenvalues --- 0.83332 RFO step: Lambda=-3.46071881D-02 EMin= 5.78252153D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05213290 RMS(Int)= 0.00149813 Iteration 2 RMS(Cart)= 0.00190151 RMS(Int)= 0.00024761 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00024761 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024761 ClnCor: largest displacement from symmetrization is 8.00D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02200 0.00843 0.00000 0.02071 0.02071 2.04271 R2 2.51502 0.01094 0.00000 0.01938 0.01896 2.53398 R3 2.89649 -0.03007 0.00000 -0.09103 -0.09116 2.80533 R4 2.02200 0.00843 0.00000 0.02071 0.02071 2.04271 R5 2.89649 -0.03007 0.00000 -0.09103 -0.09116 2.80533 R6 2.71750 -0.02811 0.00000 -0.06709 -0.06676 2.65075 R7 2.36167 -0.07955 0.00000 -0.09165 -0.09165 2.27002 R8 2.71750 -0.02811 0.00000 -0.06709 -0.06676 2.65075 R9 2.36167 -0.07955 0.00000 -0.09165 -0.09165 2.27002 A1 2.20581 0.00849 0.00000 0.04200 0.04230 2.24811 A2 2.20611 -0.01109 0.00000 -0.05864 -0.05834 2.14776 A3 1.87127 0.00260 0.00000 0.01664 0.01604 1.88731 A4 2.20581 0.00849 0.00000 0.04200 0.04230 2.24811 A5 1.87127 0.00260 0.00000 0.01664 0.01604 1.88731 A6 2.20611 -0.01109 0.00000 -0.05864 -0.05834 2.14776 A7 1.94931 -0.01762 0.00000 -0.06409 -0.06394 1.88537 A8 2.17249 0.02038 0.00000 0.07269 0.07262 2.24511 A9 2.16138 -0.00276 0.00000 -0.00860 -0.00868 2.15270 A10 1.94931 -0.01762 0.00000 -0.06409 -0.06394 1.88537 A11 2.17249 0.02038 0.00000 0.07269 0.07262 2.24511 A12 2.16138 -0.00276 0.00000 -0.00860 -0.00868 2.15270 A13 1.78362 0.03004 0.00000 0.09491 0.09579 1.87941 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.079546 0.000450 NO RMS Force 0.022406 0.000300 NO Maximum Displacement 0.200485 0.001800 NO RMS Displacement 0.052545 0.001200 NO Predicted change in Energy=-1.873787D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670461 0.000000 1.260158 2 1 0 1.347899 0.000000 2.102501 3 6 0 -0.670461 0.000000 1.260158 4 1 0 -1.347899 0.000000 2.102501 5 6 0 -1.132528 0.000000 -0.150616 6 6 0 1.132528 0.000000 -0.150616 7 8 0 0.000000 0.000000 -0.978258 8 8 0 -2.257698 0.000000 -0.571306 9 8 0 2.257698 0.000000 -0.571306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080955 0.000000 3 C 1.340923 2.187081 0.000000 4 H 2.187081 2.695799 1.080955 0.000000 5 C 2.289335 3.350978 1.484517 2.263387 0.000000 6 C 1.484517 2.263387 2.289335 3.350978 2.265057 7 O 2.336669 3.362723 2.336669 3.362723 1.402716 8 O 3.453748 4.488828 2.423547 2.824354 1.201244 9 O 2.423547 2.824354 3.453748 4.488828 3.416228 6 7 8 9 6 C 0.000000 7 O 1.402716 0.000000 8 O 3.416228 2.294081 0.000000 9 O 1.201244 2.294081 4.515396 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 0.670461 -1.249107 2 1 0 0.000000 1.347899 -2.091450 3 6 0 0.000000 -0.670461 -1.249107 4 1 0 0.000000 -1.347899 -2.091450 5 6 0 0.000000 -1.132528 0.161667 6 6 0 0.000000 1.132528 0.161667 7 8 0 0.000000 0.000000 0.989309 8 8 0 0.000000 -2.257698 0.582357 9 8 0 0.000000 2.257698 0.582357 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9022552 2.4263009 1.7952347 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 273.8168387785 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= 1.20D-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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWMALEICOPT.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) (A1) (A2) (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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -379.289117568 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0089 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 -0.009725622 0.000000000 0.001647299 2 1 0.001916933 0.000000000 -0.000554440 3 6 0.009725622 0.000000000 0.001647299 4 1 -0.001916933 0.000000000 -0.000554440 5 6 -0.005949832 0.000000000 -0.003704091 6 6 0.005949832 0.000000000 -0.003704091 7 8 0.000000000 0.000000000 0.007599690 8 8 0.006752303 0.000000000 -0.001188613 9 8 -0.006752303 0.000000000 -0.001188613 ------------------------------------------------------------------- Cartesian Forces: Max 0.009725622 RMS 0.004094153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005908417 RMS 0.002598093 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= -1.95D-02 DEPred=-1.87D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 5.0454D-01 8.6168D-01 Trust test= 1.04D+00 RLast= 2.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00552 0.00587 0.00821 0.01419 0.01599 Eigenvalues --- 0.02164 0.15952 0.16000 0.22715 0.24028 Eigenvalues --- 0.25000 0.25190 0.28318 0.30916 0.37114 Eigenvalues --- 0.37231 0.37323 0.38927 0.57170 0.81261 Eigenvalues --- 0.83332 RFO step: Lambda=-4.84114303D-04 EMin= 5.51776099D-03 Quartic linear search produced a step of 0.08332. Iteration 1 RMS(Cart)= 0.01179190 RMS(Int)= 0.00011170 Iteration 2 RMS(Cart)= 0.00011945 RMS(Int)= 0.00002910 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002910 ClnCor: largest displacement from symmetrization is 1.50D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04271 0.00077 0.00173 0.00036 0.00209 2.04480 R2 2.53398 -0.00447 0.00158 -0.00963 -0.00810 2.52587 R3 2.80533 0.00208 -0.00760 0.01652 0.00891 2.81424 R4 2.04271 0.00077 0.00173 0.00036 0.00209 2.04480 R5 2.80533 0.00208 -0.00760 0.01652 0.00891 2.81424 R6 2.65075 -0.00558 -0.00556 -0.00934 -0.01487 2.63588 R7 2.27002 -0.00591 -0.00764 -0.00043 -0.00806 2.26196 R8 2.65075 -0.00558 -0.00556 -0.00934 -0.01487 2.63588 R9 2.27002 -0.00591 -0.00764 -0.00043 -0.00806 2.26196 A1 2.24811 0.00194 0.00352 0.00767 0.01123 2.25934 A2 2.14776 -0.00182 -0.00486 -0.00592 -0.01074 2.13702 A3 1.88731 -0.00012 0.00134 -0.00175 -0.00049 1.88683 A4 2.24811 0.00194 0.00352 0.00767 0.01123 2.25934 A5 1.88731 -0.00012 0.00134 -0.00175 -0.00049 1.88683 A6 2.14776 -0.00182 -0.00486 -0.00592 -0.01074 2.13702 A7 1.88537 -0.00153 -0.00533 -0.00029 -0.00560 1.87978 A8 2.24511 0.00471 0.00605 0.01314 0.01918 2.26429 A9 2.15270 -0.00318 -0.00072 -0.01285 -0.01358 2.13912 A10 1.88537 -0.00153 -0.00533 -0.00029 -0.00560 1.87978 A11 2.24511 0.00471 0.00605 0.01314 0.01918 2.26429 A12 2.15270 -0.00318 -0.00072 -0.01285 -0.01358 2.13912 A13 1.87941 0.00331 0.00798 0.00408 0.01217 1.89157 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.005908 0.000450 NO RMS Force 0.002598 0.000300 NO Maximum Displacement 0.033603 0.001800 NO RMS Displacement 0.011797 0.001200 NO Predicted change in Energy=-3.940414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668318 0.000000 1.267555 2 1 0 1.355874 0.000000 2.103092 3 6 0 -0.668318 0.000000 1.267555 4 1 0 -1.355874 0.000000 2.103092 5 6 0 -1.131164 0.000000 -0.147924 6 6 0 1.131164 0.000000 -0.147924 7 8 0 0.000000 0.000000 -0.964057 8 8 0 -2.243876 0.000000 -0.589088 9 8 0 2.243876 0.000000 -0.589088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082061 0.000000 3 C 1.336635 2.189857 0.000000 4 H 2.189857 2.711748 1.082061 0.000000 5 C 2.289479 3.354464 1.489230 2.262204 0.000000 6 C 1.489230 2.262204 2.289479 3.354464 2.262327 7 O 2.329537 3.353475 2.329537 3.353475 1.394849 8 O 3.453693 4.495112 2.435058 2.834851 1.196977 9 O 2.435058 2.834851 3.453693 4.495112 3.403750 6 7 8 9 6 C 0.000000 7 O 1.394849 0.000000 8 O 3.403750 2.274990 0.000000 9 O 1.196977 2.274990 4.487752 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 0.668318 -1.257477 2 1 0 0.000000 1.355874 -2.093014 3 6 0 0.000000 -0.668318 -1.257477 4 1 0 0.000000 -1.355874 -2.093014 5 6 0 0.000000 -1.131164 0.158002 6 6 0 0.000000 1.131164 0.158002 7 8 0 0.000000 0.000000 0.974135 8 8 0 0.000000 -2.243876 0.599166 9 8 0 0.000000 2.243876 0.599166 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8417830 2.4508932 1.8044833 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 274.4433150166 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWMALEICOPT.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -379.289513193 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 -0.002017852 0.000000000 0.000772001 2 1 0.000544896 0.000000000 -0.000337709 3 6 0.002017852 0.000000000 0.000772001 4 1 -0.000544896 0.000000000 -0.000337709 5 6 0.000378611 0.000000000 -0.001157851 6 6 -0.000378611 0.000000000 -0.001157851 7 8 0.000000000 0.000000000 0.002240855 8 8 -0.001649887 0.000000000 -0.000396869 9 8 0.001649887 0.000000000 -0.000396869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240855 RMS 0.000940960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001680010 RMS 0.000596448 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.96D-04 DEPred=-3.94D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 8.4853D-01 1.5309D-01 Trust test= 1.00D+00 RLast= 5.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00542 0.00579 0.00828 0.01420 0.01616 Eigenvalues --- 0.02182 0.14810 0.16000 0.22423 0.22713 Eigenvalues --- 0.25000 0.27076 0.28316 0.30188 0.37231 Eigenvalues --- 0.37255 0.37760 0.38939 0.56555 0.83332 Eigenvalues --- 0.90244 RFO step: Lambda=-4.17668199D-05 EMin= 5.42250985D-03 Quartic linear search produced a step of 0.06010. Iteration 1 RMS(Cart)= 0.00244377 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 ClnCor: largest displacement from symmetrization is 1.09D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04480 0.00009 0.00013 0.00022 0.00035 2.04515 R2 2.52587 -0.00053 -0.00049 -0.00085 -0.00134 2.52453 R3 2.81424 0.00071 0.00054 0.00239 0.00293 2.81716 R4 2.04480 0.00009 0.00013 0.00022 0.00035 2.04515 R5 2.81424 0.00071 0.00054 0.00239 0.00293 2.81716 R6 2.63588 -0.00039 -0.00089 -0.00084 -0.00173 2.63416 R7 2.26196 0.00168 -0.00048 0.00216 0.00167 2.26363 R8 2.63588 -0.00039 -0.00089 -0.00084 -0.00173 2.63416 R9 2.26196 0.00168 -0.00048 0.00216 0.00167 2.26363 A1 2.25934 0.00052 0.00067 0.00353 0.00421 2.26355 A2 2.13702 -0.00078 -0.00065 -0.00468 -0.00532 2.13169 A3 1.88683 0.00027 -0.00003 0.00115 0.00111 1.88794 A4 2.25934 0.00052 0.00067 0.00353 0.00421 2.26355 A5 1.88683 0.00027 -0.00003 0.00115 0.00111 1.88794 A6 2.13702 -0.00078 -0.00065 -0.00468 -0.00532 2.13169 A7 1.87978 -0.00091 -0.00034 -0.00378 -0.00412 1.87566 A8 2.26429 0.00018 0.00115 0.00053 0.00169 2.26598 A9 2.13912 0.00072 -0.00082 0.00325 0.00243 2.14155 A10 1.87978 -0.00091 -0.00034 -0.00378 -0.00412 1.87566 A11 2.26429 0.00018 0.00115 0.00053 0.00169 2.26598 A12 2.13912 0.00072 -0.00082 0.00325 0.00243 2.14155 A13 1.89157 0.00128 0.00073 0.00527 0.00601 1.89758 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.001680 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.007371 0.001800 NO RMS Displacement 0.002443 0.001200 NO Predicted change in Energy=-2.224893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667962 0.000000 1.268476 2 1 0 1.359149 0.000000 2.101253 3 6 0 -0.667962 0.000000 1.268476 4 1 0 -1.359149 0.000000 2.101253 5 6 0 -1.132868 0.000000 -0.147958 6 6 0 1.132868 0.000000 -0.147958 7 8 0 0.000000 0.000000 -0.960156 8 8 0 -2.246150 0.000000 -0.590085 9 8 0 2.246150 0.000000 -0.590085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082246 0.000000 3 C 1.335925 2.191506 0.000000 4 H 2.191506 2.718298 1.082246 0.000000 5 C 2.291130 3.356947 1.490779 2.260565 0.000000 6 C 1.490779 2.260565 2.291130 3.356947 2.265735 7 O 2.326581 3.349554 2.326581 3.349554 1.393935 8 O 3.456342 4.499053 2.438222 2.833738 1.197862 9 O 2.438222 2.833738 3.456342 4.499053 3.407819 6 7 8 9 6 C 0.000000 7 O 1.393935 0.000000 8 O 3.407819 2.276432 0.000000 9 O 1.197862 2.276432 4.492299 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 0.667962 -1.257954 2 1 0 0.000000 1.359149 -2.090731 3 6 0 0.000000 -0.667962 -1.257954 4 1 0 0.000000 -1.359149 -2.090731 5 6 0 0.000000 -1.132868 0.158480 6 6 0 0.000000 1.132868 0.158480 7 8 0 0.000000 0.000000 0.970679 8 8 0 0.000000 -2.246150 0.600607 9 8 0 0.000000 2.246150 0.600607 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8453652 2.4458437 1.8019930 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 274.3367107232 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWMALEICOPT.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) = -379.289532924 A.U. after 9 cycles NFock= 9 Conv=0.12D-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 -0.000211374 0.000000000 0.000351506 2 1 0.000085568 0.000000000 -0.000087513 3 6 0.000211374 0.000000000 0.000351506 4 1 -0.000085568 0.000000000 -0.000087513 5 6 0.000398097 0.000000000 -0.000224669 6 6 -0.000398097 0.000000000 -0.000224669 7 8 0.000000000 0.000000000 -0.000427661 8 8 0.000204193 0.000000000 0.000174507 9 8 -0.000204193 0.000000000 0.000174507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427661 RMS 0.000202899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513387 RMS 0.000187762 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.97D-05 DEPred=-2.22D-05 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 8.4853D-01 4.3776D-02 Trust test= 8.87D-01 RLast= 1.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00542 0.00579 0.00830 0.01423 0.01624 Eigenvalues --- 0.02190 0.12562 0.16000 0.22711 0.25000 Eigenvalues --- 0.26443 0.27150 0.28318 0.32699 0.37065 Eigenvalues --- 0.37231 0.37426 0.38948 0.56199 0.83332 Eigenvalues --- 0.90394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.21166133D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90027 0.09973 Iteration 1 RMS(Cart)= 0.00073221 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 8.46D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04515 -0.00001 -0.00003 0.00004 0.00000 2.04515 R2 2.52453 -0.00035 0.00013 -0.00073 -0.00060 2.52393 R3 2.81716 0.00018 -0.00029 0.00099 0.00070 2.81786 R4 2.04515 -0.00001 -0.00003 0.00004 0.00000 2.04515 R5 2.81716 0.00018 -0.00029 0.00099 0.00070 2.81786 R6 2.63416 -0.00018 0.00017 -0.00072 -0.00055 2.63361 R7 2.26363 -0.00025 -0.00017 -0.00002 -0.00018 2.26345 R8 2.63416 -0.00018 0.00017 -0.00072 -0.00055 2.63361 R9 2.26363 -0.00025 -0.00017 -0.00002 -0.00018 2.26345 A1 2.26355 0.00020 -0.00042 0.00175 0.00133 2.26488 A2 2.13169 -0.00005 0.00053 -0.00134 -0.00081 2.13089 A3 1.88794 -0.00016 -0.00011 -0.00041 -0.00052 1.88742 A4 2.26355 0.00020 -0.00042 0.00175 0.00133 2.26488 A5 1.88794 -0.00016 -0.00011 -0.00041 -0.00052 1.88742 A6 2.13169 -0.00005 0.00053 -0.00134 -0.00081 2.13089 A7 1.87566 0.00041 0.00041 0.00078 0.00119 1.87685 A8 2.26598 -0.00031 -0.00017 -0.00083 -0.00100 2.26498 A9 2.14155 -0.00011 -0.00024 0.00005 -0.00020 2.14135 A10 1.87566 0.00041 0.00041 0.00078 0.00119 1.87685 A11 2.26598 -0.00031 -0.00017 -0.00083 -0.00100 2.26498 A12 2.14155 -0.00011 -0.00024 0.00005 -0.00020 2.14135 A13 1.89758 -0.00051 -0.00060 -0.00074 -0.00134 1.89624 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000513 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.001788 0.001800 YES RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-1.931036D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667804 0.000000 1.268949 2 1 0 1.360095 0.000000 2.100809 3 6 0 -0.667804 0.000000 1.268949 4 1 0 -1.360095 0.000000 2.100809 5 6 0 -1.132087 0.000000 -0.148077 6 6 0 1.132087 0.000000 -0.148077 7 8 0 0.000000 0.000000 -0.960868 8 8 0 -2.245489 0.000000 -0.589639 9 8 0 2.245489 0.000000 -0.589639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082247 0.000000 3 C 1.335608 2.191886 0.000000 4 H 2.191886 2.720190 1.082247 0.000000 5 C 2.290758 3.356853 1.491148 2.260416 0.000000 6 C 1.491148 2.260416 2.290758 3.356853 2.264174 7 O 2.327670 3.350183 2.327670 3.350183 1.393646 8 O 3.455666 4.498750 2.437917 2.832390 1.197765 9 O 2.437917 2.832390 3.455666 4.498750 3.406317 6 7 8 9 6 C 0.000000 7 O 1.393646 0.000000 8 O 3.406317 2.275969 0.000000 9 O 1.197765 2.275969 4.490978 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 0.667804 -1.258331 2 1 0 0.000000 1.360095 -2.090191 3 6 0 0.000000 -0.667804 -1.258331 4 1 0 0.000000 -1.360095 -2.090191 5 6 0 0.000000 -1.132087 0.158696 6 6 0 0.000000 1.132087 0.158696 7 8 0 0.000000 0.000000 0.971487 8 8 0 0.000000 -2.245489 0.600257 9 8 0 0.000000 2.245489 0.600257 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8424394 2.4474688 1.8026720 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 274.3640253791 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWMALEICOPT.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) = -379.289535209 A.U. after 7 cycles NFock= 7 Conv=0.80D-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 0.000064760 0.000000000 0.000057716 2 1 0.000039659 0.000000000 -0.000059588 3 6 -0.000064760 0.000000000 0.000057716 4 1 -0.000039659 0.000000000 -0.000059588 5 6 0.000085670 0.000000000 -0.000040023 6 6 -0.000085670 0.000000000 -0.000040023 7 8 0.000000000 0.000000000 -0.000059301 8 8 -0.000027434 0.000000000 0.000071545 9 8 0.000027434 0.000000000 0.000071545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085670 RMS 0.000046523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116081 RMS 0.000043286 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= -2.29D-06 DEPred=-1.93D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-03 DXNew= 8.4853D-01 1.1249D-02 Trust test= 1.18D+00 RLast= 3.75D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00542 0.00579 0.00830 0.01421 0.01626 Eigenvalues --- 0.02192 0.10402 0.16000 0.22711 0.23188 Eigenvalues --- 0.25000 0.27197 0.28317 0.33763 0.37231 Eigenvalues --- 0.37250 0.37968 0.38946 0.59468 0.83332 Eigenvalues --- 0.91129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.72160874D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26261 -0.23837 -0.02423 Iteration 1 RMS(Cart)= 0.00042462 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.64D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04515 -0.00002 0.00001 -0.00007 -0.00006 2.04509 R2 2.52393 0.00005 -0.00019 0.00023 0.00004 2.52397 R3 2.81786 -0.00002 0.00025 -0.00023 0.00003 2.81789 R4 2.04515 -0.00002 0.00001 -0.00007 -0.00006 2.04509 R5 2.81786 -0.00002 0.00025 -0.00023 0.00003 2.81789 R6 2.63361 0.00001 -0.00019 0.00014 -0.00005 2.63356 R7 2.26345 0.00000 -0.00001 0.00002 0.00001 2.26346 R8 2.63361 0.00001 -0.00019 0.00014 -0.00005 2.63356 R9 2.26345 0.00000 -0.00001 0.00002 0.00001 2.26346 A1 2.26488 0.00008 0.00045 0.00033 0.00078 2.26566 A2 2.13089 -0.00006 -0.00034 -0.00031 -0.00065 2.13024 A3 1.88742 -0.00002 -0.00011 -0.00002 -0.00013 1.88729 A4 2.26488 0.00008 0.00045 0.00033 0.00078 2.26566 A5 1.88742 -0.00002 -0.00011 -0.00002 -0.00013 1.88729 A6 2.13089 -0.00006 -0.00034 -0.00031 -0.00065 2.13024 A7 1.87685 0.00006 0.00021 0.00009 0.00030 1.87715 A8 2.26498 -0.00012 -0.00022 -0.00036 -0.00059 2.26439 A9 2.14135 0.00006 0.00001 0.00028 0.00029 2.14164 A10 1.87685 0.00006 0.00021 0.00009 0.00030 1.87715 A11 2.26498 -0.00012 -0.00022 -0.00036 -0.00059 2.26439 A12 2.14135 0.00006 0.00001 0.00028 0.00029 2.14164 A13 1.89624 -0.00007 -0.00021 -0.00014 -0.00035 1.89589 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000116 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-2.190413D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0822 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3356 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4911 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0822 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4911 -DE/DX = 0.0 ! ! R6 R(5,7) 1.3936 -DE/DX = 0.0 ! ! R7 R(5,8) 1.1978 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3936 -DE/DX = 0.0 ! ! R9 R(6,9) 1.1978 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.7679 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 122.0909 -DE/DX = -0.0001 ! ! A3 A(3,1,6) 108.1412 -DE/DX = 0.0 ! ! A4 A(1,3,4) 129.7679 -DE/DX = 0.0001 ! ! A5 A(1,3,5) 108.1412 -DE/DX = 0.0 ! ! A6 A(4,3,5) 122.0909 -DE/DX = -0.0001 ! ! A7 A(3,5,7) 107.5356 -DE/DX = 0.0001 ! ! A8 A(3,5,8) 129.7738 -DE/DX = -0.0001 ! ! A9 A(7,5,8) 122.6906 -DE/DX = 0.0001 ! ! A10 A(1,6,7) 107.5356 -DE/DX = 0.0001 ! ! A11 A(1,6,9) 129.7738 -DE/DX = -0.0001 ! ! A12 A(7,6,9) 122.6906 -DE/DX = 0.0001 ! ! A13 A(5,7,6) 108.6465 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,9) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,5,8) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,5,7) 180.0 -DE/DX = 0.0 ! ! D12 D(4,3,5,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,5,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(8,5,7,6) 180.0 -DE/DX = 0.0 ! ! D15 D(1,6,7,5) 0.0 -DE/DX = 0.0 ! ! D16 D(9,6,7,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667804 0.000000 1.268949 2 1 0 1.360095 0.000000 2.100809 3 6 0 -0.667804 0.000000 1.268949 4 1 0 -1.360095 0.000000 2.100809 5 6 0 -1.132087 0.000000 -0.148077 6 6 0 1.132087 0.000000 -0.148077 7 8 0 0.000000 0.000000 -0.960868 8 8 0 -2.245489 0.000000 -0.589639 9 8 0 2.245489 0.000000 -0.589639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082247 0.000000 3 C 1.335608 2.191886 0.000000 4 H 2.191886 2.720190 1.082247 0.000000 5 C 2.290758 3.356853 1.491148 2.260416 0.000000 6 C 1.491148 2.260416 2.290758 3.356853 2.264174 7 O 2.327670 3.350183 2.327670 3.350183 1.393646 8 O 3.455666 4.498750 2.437917 2.832390 1.197765 9 O 2.437917 2.832390 3.455666 4.498750 3.406317 6 7 8 9 6 C 0.000000 7 O 1.393646 0.000000 8 O 3.406317 2.275969 0.000000 9 O 1.197765 2.275969 4.490978 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 0.667804 -1.258331 2 1 0 0.000000 1.360095 -2.090191 3 6 0 0.000000 -0.667804 -1.258331 4 1 0 0.000000 -1.360095 -2.090191 5 6 0 0.000000 -1.132087 0.158696 6 6 0 0.000000 1.132087 0.158696 7 8 0 0.000000 0.000000 0.971487 8 8 0 0.000000 -2.245489 0.600257 9 8 0 0.000000 2.245489 0.600257 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8424394 2.4474688 1.8026720 ********************************************************************** 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 -- -19.22786 -19.18057 -19.18057 -10.35455 -10.35453 Alpha occ. eigenvalues -- -10.25824 -10.25737 -1.15253 -1.08986 -1.05185 Alpha occ. eigenvalues -- -0.85817 -0.70977 -0.64287 -0.60607 -0.52408 Alpha occ. eigenvalues -- -0.50825 -0.48823 -0.47195 -0.45198 -0.42646 Alpha occ. eigenvalues -- -0.42002 -0.34698 -0.33139 -0.32676 -0.29928 Alpha virt. eigenvalues -- -0.11714 0.02381 0.05106 0.08973 0.12219 Alpha virt. eigenvalues -- 0.14157 0.18413 0.21132 0.27817 0.29613 Alpha virt. eigenvalues -- 0.38968 0.39421 0.46756 0.48060 0.49199 Alpha virt. eigenvalues -- 0.55425 0.55905 0.58271 0.59883 0.62347 Alpha virt. eigenvalues -- 0.63888 0.64855 0.74306 0.75737 0.79807 Alpha virt. eigenvalues -- 0.80605 0.84898 0.89710 0.92563 0.95148 Alpha virt. eigenvalues -- 0.96281 0.99206 1.01927 1.02264 1.07457 Alpha virt. eigenvalues -- 1.12116 1.12781 1.29043 1.31567 1.34277 Alpha virt. eigenvalues -- 1.35562 1.41019 1.46631 1.49182 1.50466 Alpha virt. eigenvalues -- 1.59360 1.70044 1.73203 1.73926 1.76533 Alpha virt. eigenvalues -- 1.76966 1.77835 1.78241 1.79943 1.90551 Alpha virt. eigenvalues -- 1.92719 1.97062 2.03899 2.05353 2.10185 Alpha virt. eigenvalues -- 2.22308 2.24738 2.27968 2.30508 2.49436 Alpha virt. eigenvalues -- 2.50494 2.59203 2.61032 2.61894 2.66447 Alpha virt. eigenvalues -- 2.73543 2.79905 2.90840 2.95328 3.00345 Alpha virt. eigenvalues -- 3.12304 3.20111 3.93506 3.97145 4.07773 Alpha virt. eigenvalues -- 4.31360 4.33412 4.42590 4.78296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221357 0.358010 0.464641 -0.029680 -0.028181 0.337087 2 H 0.358010 0.501457 -0.029680 -0.001874 0.004140 -0.027245 3 C 0.464641 -0.029680 5.221357 0.358010 0.337087 -0.028181 4 H -0.029680 -0.001874 0.358010 0.501457 -0.027245 0.004140 5 C -0.028181 0.004140 0.337087 -0.027245 4.302568 -0.038033 6 C 0.337087 -0.027245 -0.028181 0.004140 -0.038033 4.302568 7 O -0.097253 0.002361 -0.097253 0.002361 0.229085 0.229085 8 O 0.004169 -0.000037 -0.069336 -0.000044 0.608758 -0.000104 9 O -0.069336 -0.000044 0.004169 -0.000037 -0.000104 0.608758 7 8 9 1 C -0.097253 0.004169 -0.069336 2 H 0.002361 -0.000037 -0.000044 3 C -0.097253 -0.069336 0.004169 4 H 0.002361 -0.000044 -0.000037 5 C 0.229085 0.608758 -0.000104 6 C 0.229085 -0.000104 0.608758 7 O 8.316849 -0.062922 -0.062922 8 O -0.062922 7.933866 -0.000026 9 O -0.062922 -0.000026 7.933866 Mulliken charges: 1 1 C -0.160815 2 H 0.192911 3 C -0.160815 4 H 0.192911 5 C 0.611924 6 C 0.611924 7 O -0.459392 8 O -0.414324 9 O -0.414324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032096 3 C 0.032096 5 C 0.611924 6 C 0.611924 7 O -0.459392 8 O -0.414324 9 O -0.414324 Electronic spatial extent (au): = 611.7127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0735 Tot= 4.0735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7060 YY= -46.9569 ZZ= -35.6234 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0561 YY= -7.1948 ZZ= 4.1387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.4643 XYY= 0.0000 XXY= 0.0000 XXZ= 4.2874 XZZ= 0.0000 YZZ= 0.0000 YYZ= -11.1305 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0823 YYYY= -547.7690 ZZZZ= -199.1451 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.8914 XXZZ= -43.5503 YYZZ= -108.5045 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.743640253791D+02 E-N=-1.436272717076D+03 KE= 3.759870348076D+02 Symmetry A1 KE= 2.141190597497D+02 Symmetry A2 KE= 3.583424811996D+00 Symmetry B1 KE= 1.062141381143D+01 Symmetry B2 KE= 1.476631364345D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d)|C4H2O3|PW1413|09-F eb-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||PSRWMALEICOPT||0,1|C,0.6678039495,0.,1.2689489269|H,1.360095 1538,0.,2.1008091959|C,-0.6678039495,0.,1.2689489269|H,-1.3600951538,0 .,2.1008091959|C,-1.1320869313,0.,-0.1480773849|C,1.1320869313,0.,-0.1 480773849|O,0.,0.,-0.9608683363|O,-2.2454892386,0.,-0.5896388047|O,2.2 454892386,0.,-0.5896388047||Version=EM64W-G09RevD.01|State=1-A1|HF=-37 9.2895352|RMSD=8.027e-009|RMSF=4.652e-005|Dipole=0.,0.,1.602621|Quadru pole=-5.3491425,2.2721386,3.0770038,0.,0.,0.|PG=C02V [C2(O1),SGV(C4H2O 2)]||@ ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 12:03:28 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWMALEICOPT.chk" ------------- PSRWMALEICOPT ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6678039495,0.,1.2689489269 H,0,1.3600951538,0.,2.1008091959 C,0,-0.6678039495,0.,1.2689489269 H,0,-1.3600951538,0.,2.1008091959 C,0,-1.1320869313,0.,-0.1480773849 C,0,1.1320869313,0.,-0.1480773849 O,0,0.,0.,-0.9608683363 O,0,-2.2454892386,0.,-0.5896388047 O,0,2.2454892386,0.,-0.5896388047 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0822 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3356 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4911 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0822 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4911 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.3936 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.1978 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3936 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.1978 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 129.7679 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.0909 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 108.1412 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 129.7679 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 108.1412 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 122.0909 calculate D2E/DX2 analytically ! ! A7 A(3,5,7) 107.5356 calculate D2E/DX2 analytically ! ! A8 A(3,5,8) 129.7738 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 122.6906 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 107.5356 calculate D2E/DX2 analytically ! ! A11 A(1,6,9) 129.7738 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 122.6906 calculate D2E/DX2 analytically ! ! A13 A(5,7,6) 108.6465 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,9) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,7) 180.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,5,7,6) 180.0 calculate D2E/DX2 analytically ! ! D15 D(1,6,7,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(9,6,7,5) 180.0 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 0.667804 0.000000 1.268949 2 1 0 1.360095 0.000000 2.100809 3 6 0 -0.667804 0.000000 1.268949 4 1 0 -1.360095 0.000000 2.100809 5 6 0 -1.132087 0.000000 -0.148077 6 6 0 1.132087 0.000000 -0.148077 7 8 0 0.000000 0.000000 -0.960868 8 8 0 -2.245489 0.000000 -0.589639 9 8 0 2.245489 0.000000 -0.589639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082247 0.000000 3 C 1.335608 2.191886 0.000000 4 H 2.191886 2.720190 1.082247 0.000000 5 C 2.290758 3.356853 1.491148 2.260416 0.000000 6 C 1.491148 2.260416 2.290758 3.356853 2.264174 7 O 2.327670 3.350183 2.327670 3.350183 1.393646 8 O 3.455666 4.498750 2.437917 2.832390 1.197765 9 O 2.437917 2.832390 3.455666 4.498750 3.406317 6 7 8 9 6 C 0.000000 7 O 1.393646 0.000000 8 O 3.406317 2.275969 0.000000 9 O 1.197765 2.275969 4.490978 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 0.667804 -1.258331 2 1 0 0.000000 1.360095 -2.090191 3 6 0 0.000000 -0.667804 -1.258331 4 1 0 0.000000 -1.360095 -2.090191 5 6 0 0.000000 -1.132087 0.158696 6 6 0 0.000000 1.132087 0.158696 7 8 0 0.000000 0.000000 0.971487 8 8 0 0.000000 -2.245489 0.600257 9 8 0 0.000000 2.245489 0.600257 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8424394 2.4474688 1.8026720 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 274.3640253791 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWMALEICOPT.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 (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) 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) = -379.289535209 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=22754525. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.17D-14 5.56D-09 XBig12= 1.20D+02 9.39D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.17D-14 5.56D-09 XBig12= 2.70D+01 1.21D+00. 18 vectors produced by pass 2 Test12= 1.17D-14 5.56D-09 XBig12= 8.08D-01 1.95D-01. 18 vectors produced by pass 3 Test12= 1.17D-14 5.56D-09 XBig12= 1.31D-02 3.91D-02. 18 vectors produced by pass 4 Test12= 1.17D-14 5.56D-09 XBig12= 9.37D-05 1.91D-03. 18 vectors produced by pass 5 Test12= 1.17D-14 5.56D-09 XBig12= 2.38D-07 1.09D-04. 11 vectors produced by pass 6 Test12= 1.17D-14 5.56D-09 XBig12= 3.34D-10 3.99D-06. 3 vectors produced by pass 7 Test12= 1.17D-14 5.56D-09 XBig12= 4.88D-13 1.03D-07. 1 vectors produced by pass 8 Test12= 1.17D-14 5.56D-09 XBig12= 7.47D-16 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.82D-15 Solved reduced A of dimension 123 with 18 vectors. Isotropic polarizability for W= 0.000000 44.15 Bohr**3. 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 (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 -- -19.22786 -19.18057 -19.18057 -10.35455 -10.35453 Alpha occ. eigenvalues -- -10.25824 -10.25736 -1.15253 -1.08986 -1.05185 Alpha occ. eigenvalues -- -0.85817 -0.70977 -0.64287 -0.60607 -0.52408 Alpha occ. eigenvalues -- -0.50825 -0.48823 -0.47195 -0.45198 -0.42646 Alpha occ. eigenvalues -- -0.42002 -0.34698 -0.33139 -0.32676 -0.29928 Alpha virt. eigenvalues -- -0.11714 0.02381 0.05106 0.08973 0.12219 Alpha virt. eigenvalues -- 0.14157 0.18413 0.21132 0.27817 0.29613 Alpha virt. eigenvalues -- 0.38968 0.39421 0.46756 0.48060 0.49199 Alpha virt. eigenvalues -- 0.55425 0.55905 0.58271 0.59883 0.62347 Alpha virt. eigenvalues -- 0.63888 0.64855 0.74306 0.75737 0.79807 Alpha virt. eigenvalues -- 0.80605 0.84898 0.89710 0.92563 0.95148 Alpha virt. eigenvalues -- 0.96281 0.99206 1.01927 1.02264 1.07457 Alpha virt. eigenvalues -- 1.12116 1.12781 1.29043 1.31567 1.34277 Alpha virt. eigenvalues -- 1.35562 1.41019 1.46631 1.49182 1.50466 Alpha virt. eigenvalues -- 1.59360 1.70044 1.73203 1.73926 1.76533 Alpha virt. eigenvalues -- 1.76966 1.77835 1.78241 1.79943 1.90551 Alpha virt. eigenvalues -- 1.92719 1.97062 2.03899 2.05353 2.10185 Alpha virt. eigenvalues -- 2.22308 2.24738 2.27968 2.30508 2.49436 Alpha virt. eigenvalues -- 2.50494 2.59203 2.61032 2.61894 2.66447 Alpha virt. eigenvalues -- 2.73543 2.79905 2.90840 2.95328 3.00345 Alpha virt. eigenvalues -- 3.12304 3.20111 3.93506 3.97145 4.07773 Alpha virt. eigenvalues -- 4.31360 4.33412 4.42590 4.78296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221356 0.358010 0.464641 -0.029680 -0.028181 0.337087 2 H 0.358010 0.501457 -0.029680 -0.001874 0.004140 -0.027245 3 C 0.464641 -0.029680 5.221356 0.358010 0.337087 -0.028181 4 H -0.029680 -0.001874 0.358010 0.501457 -0.027245 0.004140 5 C -0.028181 0.004140 0.337087 -0.027245 4.302569 -0.038033 6 C 0.337087 -0.027245 -0.028181 0.004140 -0.038033 4.302569 7 O -0.097253 0.002361 -0.097253 0.002361 0.229085 0.229085 8 O 0.004169 -0.000037 -0.069336 -0.000044 0.608758 -0.000104 9 O -0.069336 -0.000044 0.004169 -0.000037 -0.000104 0.608758 7 8 9 1 C -0.097253 0.004169 -0.069336 2 H 0.002361 -0.000037 -0.000044 3 C -0.097253 -0.069336 0.004169 4 H 0.002361 -0.000044 -0.000037 5 C 0.229085 0.608758 -0.000104 6 C 0.229085 -0.000104 0.608758 7 O 8.316849 -0.062922 -0.062922 8 O -0.062922 7.933866 -0.000026 9 O -0.062922 -0.000026 7.933866 Mulliken charges: 1 1 C -0.160814 2 H 0.192911 3 C -0.160814 4 H 0.192911 5 C 0.611924 6 C 0.611924 7 O -0.459392 8 O -0.414324 9 O -0.414324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032096 3 C 0.032096 5 C 0.611924 6 C 0.611924 7 O -0.459392 8 O -0.414324 9 O -0.414324 APT charges: 1 1 C -0.085875 2 H 0.086416 3 C -0.085875 4 H 0.086416 5 C 1.035375 6 C 1.035375 7 O -0.784414 8 O -0.643710 9 O -0.643710 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000542 3 C 0.000542 5 C 1.035375 6 C 1.035375 7 O -0.784414 8 O -0.643710 9 O -0.643710 Electronic spatial extent (au): = 611.7127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0735 Tot= 4.0735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7060 YY= -46.9569 ZZ= -35.6234 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0561 YY= -7.1948 ZZ= 4.1387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.4643 XYY= 0.0000 XXY= 0.0000 XXZ= 4.2874 XZZ= 0.0000 YZZ= 0.0000 YYZ= -11.1305 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0823 YYYY= -547.7689 ZZZZ= -199.1451 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.8914 XXZZ= -43.5503 YYZZ= -108.5045 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.743640253791D+02 E-N=-1.436272718901D+03 KE= 3.759870350310D+02 Symmetry A1 KE= 2.141190599112D+02 Symmetry A2 KE= 3.583424767256D+00 Symmetry B1 KE= 1.062141385372D+01 Symmetry B2 KE= 1.476631364988D+02 Exact polarizability: 19.918 0.000 71.231 0.000 0.000 41.297 Approx polarizability: 29.984 0.000 141.995 0.000 0.000 59.999 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0014 0.0015 0.0017 1.4360 4.1278 6.5665 Low frequencies --- 168.1289 264.2007 399.8610 Diagonal vibrational polarizability: 5.4690924 11.2481754 5.5864976 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 B1 A2 A1 Frequencies -- 168.1288 264.2007 399.8610 Red. masses -- 15.3926 4.1710 12.9166 Frc consts -- 0.2564 0.1715 1.2168 IR Inten -- 3.0184 0.0000 10.5908 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.32 0.00 0.00 0.00 -0.02 0.24 2 1 -0.12 0.00 0.00 0.60 0.00 0.00 0.00 0.04 0.29 3 6 0.08 0.00 0.00 -0.32 0.00 0.00 0.00 0.02 0.24 4 1 -0.12 0.00 0.00 -0.60 0.00 0.00 0.00 -0.04 0.29 5 6 0.11 0.00 0.00 -0.13 0.00 0.00 0.00 -0.02 0.13 6 6 0.11 0.00 0.00 0.13 0.00 0.00 0.00 0.02 0.13 7 8 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.35 8 8 -0.48 0.00 0.00 0.14 0.00 0.00 0.00 -0.25 -0.47 9 8 -0.48 0.00 0.00 -0.14 0.00 0.00 0.00 0.25 -0.47 4 5 6 B2 A1 B1 Frequencies -- 558.2901 636.2773 639.9893 Red. masses -- 4.7697 10.6796 2.4981 Frc consts -- 0.8759 2.5474 0.6028 IR Inten -- 2.3429 0.4998 0.7669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.17 0.00 -0.03 -0.03 -0.01 0.00 0.00 2 1 0.00 0.43 0.40 0.00 0.28 0.24 0.66 0.00 0.00 3 6 0.00 0.16 -0.17 0.00 0.03 -0.03 -0.01 0.00 0.00 4 1 0.00 0.43 -0.40 0.00 -0.28 0.24 0.66 0.00 0.00 5 6 0.00 -0.13 -0.13 0.00 0.39 0.02 -0.22 0.00 0.00 6 6 0.00 -0.13 0.13 0.00 -0.39 0.02 -0.22 0.00 0.00 7 8 0.00 -0.14 0.00 0.00 0.00 0.25 0.15 0.00 0.00 8 8 0.00 0.02 0.23 0.00 0.40 -0.13 0.06 0.00 0.00 9 8 0.00 0.02 -0.23 0.00 -0.40 -0.13 0.06 0.00 0.00 7 8 9 B2 A2 B1 Frequencies -- 702.8853 762.3614 853.3700 Red. masses -- 8.8141 8.2979 1.8608 Frc consts -- 2.5657 2.8414 0.7984 IR Inten -- 34.7929 0.0000 68.8726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 -0.22 0.21 0.00 0.00 0.12 0.00 0.00 2 1 0.00 0.32 -0.25 0.42 0.00 0.00 -0.68 0.00 0.00 3 6 0.00 0.35 0.22 -0.21 0.00 0.00 0.12 0.00 0.00 4 1 0.00 0.32 0.25 -0.42 0.00 0.00 -0.68 0.00 0.00 5 6 0.00 -0.03 0.33 0.51 0.00 0.00 -0.14 0.00 0.00 6 6 0.00 -0.03 -0.33 -0.51 0.00 0.00 -0.14 0.00 0.00 7 8 0.00 -0.10 0.00 0.00 0.00 0.00 0.05 0.00 0.00 8 8 0.00 -0.21 0.06 -0.13 0.00 0.00 0.03 0.00 0.00 9 8 0.00 -0.21 -0.06 0.13 0.00 0.00 0.03 0.00 0.00 10 11 12 A1 B2 A2 Frequencies -- 876.9532 911.5296 977.4886 Red. masses -- 9.4362 9.0399 1.2859 Frc consts -- 4.2757 4.4254 0.7239 IR Inten -- 6.0543 112.8626 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.44 0.00 0.01 0.12 -0.11 0.00 0.00 2 1 0.00 -0.12 0.39 0.00 0.29 0.36 0.70 0.00 0.00 3 6 0.00 0.01 0.44 0.00 0.01 -0.12 0.11 0.00 0.00 4 1 0.00 0.12 0.39 0.00 0.29 -0.36 -0.70 0.00 0.00 5 6 0.00 0.07 -0.07 0.00 -0.18 0.01 0.00 0.00 0.00 6 6 0.00 -0.07 -0.07 0.00 -0.18 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 -0.48 0.00 0.62 0.00 0.00 0.00 0.00 8 8 0.00 0.10 -0.07 0.00 -0.20 -0.01 0.00 0.00 0.00 9 8 0.00 -0.10 -0.07 0.00 -0.20 0.01 0.00 0.00 0.00 13 14 15 B2 A1 A1 Frequencies -- 1065.3158 1086.2681 1277.6748 Red. masses -- 3.2604 1.1620 6.9452 Frc consts -- 2.1801 0.8079 6.6799 IR Inten -- 48.5137 22.2169 158.4447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.17 0.00 0.04 -0.04 0.00 -0.04 -0.13 2 1 0.00 0.33 0.54 0.00 0.58 0.40 0.00 -0.32 -0.37 3 6 0.00 -0.09 -0.17 0.00 -0.04 -0.04 0.00 0.04 -0.13 4 1 0.00 0.33 -0.54 0.00 -0.58 0.40 0.00 0.32 -0.37 5 6 0.00 0.11 0.22 0.00 0.01 0.03 0.00 0.16 0.41 6 6 0.00 0.11 -0.22 0.00 -0.01 0.03 0.00 -0.16 0.41 7 8 0.00 -0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.26 8 8 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 -0.05 -0.06 9 8 0.00 0.00 0.03 0.00 0.03 0.00 0.00 0.05 -0.06 16 17 18 B2 A1 B2 Frequencies -- 1341.9391 1666.0104 1866.8836 Red. masses -- 1.7665 6.6343 12.8610 Frc consts -- 1.8743 10.8492 26.4095 IR Inten -- 2.5932 2.9142 557.6428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.16 0.00 0.50 0.04 0.00 -0.05 -0.03 2 1 0.00 -0.58 -0.36 0.00 -0.01 -0.49 0.00 0.10 0.07 3 6 0.00 0.07 -0.16 0.00 -0.50 0.04 0.00 -0.05 0.03 4 1 0.00 -0.58 0.36 0.00 0.01 -0.49 0.00 0.10 -0.07 5 6 0.00 0.02 0.04 0.00 0.00 0.03 0.00 0.51 -0.27 6 6 0.00 0.02 -0.04 0.00 0.00 0.03 0.00 0.51 0.27 7 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 8 0.00 -0.03 0.01 0.00 0.03 -0.03 0.00 -0.35 0.15 9 8 0.00 -0.03 -0.01 0.00 -0.03 -0.03 0.00 -0.35 -0.15 19 20 21 A1 B2 A1 Frequencies -- 1928.7325 3262.9450 3282.7090 Red. masses -- 12.6076 1.0895 1.1088 Frc consts -- 27.6329 6.8343 7.0396 IR Inten -- 56.8867 0.1164 0.1651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 0.00 0.04 -0.05 0.00 0.05 -0.05 2 1 0.00 -0.12 -0.07 0.00 -0.45 0.54 0.00 -0.45 0.54 3 6 0.00 -0.04 0.03 0.00 0.04 0.05 0.00 -0.05 -0.05 4 1 0.00 0.12 -0.07 0.00 -0.45 -0.54 0.00 0.45 0.54 5 6 0.00 0.54 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.54 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.33 0.14 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.33 0.14 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 263.75699 737.390891001.14787 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.32838 0.11746 0.08651 Rotational constants (GHZ): 6.84244 2.44747 1.80267 Zero-point vibrational energy 146720.9 (Joules/Mol) 35.06713 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 241.90 380.13 575.31 803.25 915.46 (Kelvin) 920.80 1011.29 1096.87 1227.81 1261.74 1311.49 1406.39 1532.75 1562.90 1838.29 1930.75 2397.01 2686.03 2775.01 4694.64 4723.08 Zero-point correction= 0.055883 (Hartree/Particle) Thermal correction to Energy= 0.061067 Thermal correction to Enthalpy= 0.062011 Thermal correction to Gibbs Free Energy= 0.027466 Sum of electronic and zero-point Energies= -379.233652 Sum of electronic and thermal Energies= -379.228469 Sum of electronic and thermal Enthalpies= -379.227525 Sum of electronic and thermal Free Energies= -379.262070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.320 18.571 72.706 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 25.390 Vibrational 36.542 12.609 7.658 Vibration 1 0.625 1.882 2.456 Vibration 2 0.671 1.739 1.634 Vibration 3 0.766 1.470 0.963 Vibration 4 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.232673D-12 -12.633254 -29.089142 Total V=0 0.117788D+14 13.071099 30.097318 Vib (Bot) 0.772561D-25 -25.112067 -57.822672 Vib (Bot) 1 0.119937D+01 0.078953 0.181795 Vib (Bot) 2 0.733639D+00 -0.134518 -0.309739 Vib (Bot) 3 0.445791D+00 -0.350868 -0.807904 Vib (Bot) 4 0.278854D+00 -0.554624 -1.277069 Vib (V=0) 0.391098D+01 0.592286 1.363789 Vib (V=0) 1 0.179942D+01 0.255132 0.587463 Vib (V=0) 2 0.138782D+01 0.142333 0.327735 Vib (V=0) 3 0.116987D+01 0.068139 0.156895 Vib (V=0) 4 0.107250D+01 0.030398 0.069995 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.789799D+05 4.897516 11.276948 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064631 0.000000000 0.000057750 2 1 0.000039657 0.000000000 -0.000059624 3 6 -0.000064631 0.000000000 0.000057750 4 1 -0.000039657 0.000000000 -0.000059624 5 6 0.000085686 0.000000000 -0.000039876 6 6 -0.000085686 0.000000000 -0.000039876 7 8 0.000000000 0.000000000 -0.000059464 8 8 -0.000027528 0.000000000 0.000071482 9 8 0.000027528 0.000000000 0.000071482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085686 RMS 0.000046514 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116056 RMS 0.000043285 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. ITU= 0 Eigenvalues --- 0.01260 0.01287 0.01741 0.01993 0.05511 Eigenvalues --- 0.05934 0.09195 0.10199 0.13140 0.21002 Eigenvalues --- 0.21804 0.23535 0.24835 0.30032 0.31189 Eigenvalues --- 0.34342 0.37682 0.37755 0.59041 0.93199 Eigenvalues --- 0.94330 Angle between quadratic step and forces= 25.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049145 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.93D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04515 -0.00002 0.00000 -0.00006 -0.00006 2.04509 R2 2.52393 0.00005 0.00000 0.00007 0.00007 2.52400 R3 2.81786 -0.00002 0.00000 -0.00003 -0.00003 2.81783 R4 2.04515 -0.00002 0.00000 -0.00006 -0.00006 2.04509 R5 2.81786 -0.00002 0.00000 -0.00003 -0.00003 2.81783 R6 2.63361 0.00001 0.00000 0.00000 0.00000 2.63361 R7 2.26345 0.00000 0.00000 0.00002 0.00002 2.26347 R8 2.63361 0.00001 0.00000 0.00000 0.00000 2.63361 R9 2.26345 0.00000 0.00000 0.00002 0.00002 2.26347 A1 2.26488 0.00008 0.00000 0.00090 0.00090 2.26578 A2 2.13089 -0.00006 0.00000 -0.00078 -0.00078 2.13011 A3 1.88742 -0.00002 0.00000 -0.00012 -0.00012 1.88730 A4 2.26488 0.00008 0.00000 0.00090 0.00090 2.26578 A5 1.88742 -0.00002 0.00000 -0.00012 -0.00012 1.88730 A6 2.13089 -0.00006 0.00000 -0.00078 -0.00078 2.13011 A7 1.87685 0.00006 0.00000 0.00031 0.00031 1.87716 A8 2.26498 -0.00012 0.00000 -0.00062 -0.00062 2.26436 A9 2.14135 0.00006 0.00000 0.00030 0.00030 2.14166 A10 1.87685 0.00006 0.00000 0.00031 0.00031 1.87716 A11 2.26498 -0.00012 0.00000 -0.00062 -0.00062 2.26436 A12 2.14135 0.00006 0.00000 0.00030 0.00030 2.14166 A13 1.89624 -0.00007 0.00000 -0.00039 -0.00039 1.89585 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000116 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001415 0.001800 YES RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-2.470225D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0822 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3356 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4911 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0822 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4911 -DE/DX = 0.0 ! ! R6 R(5,7) 1.3936 -DE/DX = 0.0 ! ! R7 R(5,8) 1.1978 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3936 -DE/DX = 0.0 ! ! R9 R(6,9) 1.1978 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.7679 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 122.0909 -DE/DX = -0.0001 ! ! A3 A(3,1,6) 108.1412 -DE/DX = 0.0 ! ! A4 A(1,3,4) 129.7679 -DE/DX = 0.0001 ! ! A5 A(1,3,5) 108.1412 -DE/DX = 0.0 ! ! A6 A(4,3,5) 122.0909 -DE/DX = -0.0001 ! ! A7 A(3,5,7) 107.5356 -DE/DX = 0.0001 ! ! A8 A(3,5,8) 129.7738 -DE/DX = -0.0001 ! ! A9 A(7,5,8) 122.6906 -DE/DX = 0.0001 ! ! A10 A(1,6,7) 107.5356 -DE/DX = 0.0001 ! ! A11 A(1,6,9) 129.7738 -DE/DX = -0.0001 ! ! A12 A(7,6,9) 122.6906 -DE/DX = 0.0001 ! ! A13 A(5,7,6) 108.6465 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,9) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,5,8) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,5,7) 180.0 -DE/DX = 0.0 ! ! D12 D(4,3,5,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,5,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(8,5,7,6) 180.0 -DE/DX = 0.0 ! ! D15 D(1,6,7,5) 0.0 -DE/DX = 0.0 ! ! D16 D(9,6,7,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d)|C4H2O3|PW1413|09-F eb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||PSRWMALEICOPT||0,1|C,0.6678039495,0.,1.2689489269|H,1.36009 51538,0.,2.1008091959|C,-0.6678039495,0.,1.2689489269|H,-1.3600951538, 0.,2.1008091959|C,-1.1320869313,0.,-0.1480773849|C,1.1320869313,0.,-0. 1480773849|O,0.,0.,-0.9608683363|O,-2.2454892386,0.,-0.5896388047|O,2. 2454892386,0.,-0.5896388047||Version=EM64W-G09RevD.01|State=1-A1|HF=-3 79.2895352|RMSD=5.083e-009|RMSF=4.651e-005|ZeroPoint=0.055883|Thermal= 0.0610665|Dipole=0.,0.,1.6026222|DipoleDeriv=-0.0329535,0.,0.1781686,0 .,-0.0929647,0.,0.2460379,0.,-0.1317055,0.0735087,0.,-0.0343415,0.,0.1 445797,0.,-0.0277048,0.,0.0411605,-0.0329536,0.,-0.1781686,0.,-0.09296 47,0.,-0.2460379,0.,-0.1317055,0.0735087,0.,0.0343415,0.,0.1445797,0., 0.0277048,0.,0.0411605,1.7034546,0.,0.0854544,0.,0.3851444,0.,0.150534 5,0.,1.0175273,1.7034546,0.,-0.0854544,0.,0.3851444,0.,-0.1505344,0.,1 .0175273,-1.3485701,0.,0.,0.,-0.2034834,0.,0.,0.,-0.8011898,-1.0697248 ,0.,-0.1256662,0.,-0.3350177,0.,-0.3379206,0.,-0.5263874,-1.0697248,0. ,0.1256662,0.,-0.3350177,0.,0.3379206,0.,-0.5263874|Polar=71.2314806,0 .,19.917854,0.,0.,41.2974579|PG=C02V [C2(O1),SGV(C4H2O2)]|NImag=0||0.8 7262572,0.,0.11026270,0.14826157,0.,0.61096314,-0.18036671,0.,-0.14942 813,0.18143206,0.,-0.03774887,0.,0.,0.02433216,-0.14839710,0.,-0.23827 441,0.16099452,0.,0.24221049,-0.54156328,0.,0.00246931,-0.00789215,0., 0.00460495,0.87262572,0.,-0.04555853,0.,0.,0.00697610,0.,0.,0.11026270 ,-0.00246931,0.,-0.11556706,-0.02460031,0.,0.00991677,-0.14826157,0.,0 .61096314,-0.00789215,0.,0.02460031,0.00088520,0.,-0.00060496,-0.18036 671,0.,0.14942813,0.18143206,0.,0.00697610,0.,0.,-0.00491351,0.,0.,-0. 03774887,0.,0.,0.02433216,-0.00460495,0.,0.00991677,0.00060496,0.,0.00 018709,0.14839710,0.,-0.23827441,-0.16099452,0.,0.24221049,-0.03207311 ,0.,-0.02621813,-0.00620985,0.,0.00441600,-0.08340667,0.,0.00036177,0. 01021175,0.,0.02052373,0.97244111,0.,0.00252332,0.,0.,0.01273990,0.,0. ,-0.07421265,0.,0.,0.00028063,0.,0.,0.18896747,-0.03063730,0.,-0.00973 598,0.00404842,0.,-0.00341489,-0.01252053,0.,-0.19257207,-0.00792701,0 .,-0.00912889,0.26651208,0.,0.56039342,-0.08340667,0.,-0.00036177,0.01 021175,0.,-0.02052373,-0.03207311,0.,0.02621813,-0.00620985,0.,-0.0044 1600,-0.10783355,0.,0.03707559,0.97244111,0.,-0.07421265,0.,0.,0.00028 063,0.,0.,0.00252332,0.,0.,0.01273990,0.,0.,-0.01442534,0.,0.,0.188967 47,0.01252053,0.,-0.19257207,0.00792701,0.,-0.00912889,0.03063730,0.,- 0.00973598,-0.00404842,0.,-0.00341489,-0.03707559,0.,0.06888315,-0.266 51208,0.,0.56039342,-0.00552333,0.,-0.01990256,0.00280871,0.,-0.002020 87,-0.00552333,0.,0.01990256,0.00280871,0.,0.00202087,-0.08240680,0.,0 .03857057,-0.08240680,0.,-0.03857057,0.37598551,0.,0.01569045,0.,0.,0. 00208348,0.,0.,0.01569045,0.,0.,0.00208348,0.,0.,-0.05702399,0.,0.,-0. 05702399,0.,0.,0.05166910,-0.02407085,0.,-0.04746270,0.00448427,0.,-0. 00468146,0.02407085,0.,-0.04746270,-0.00448427,0.,-0.00468146,0.028460 51,0.,-0.18830520,-0.02846051,0.,-0.18830520,0.,0.,0.40593086,0.006250 59,0.,-0.00688726,-0.00080133,0.,-0.00068724,-0.02805106,0.,-0.0274666 5,-0.00006767,0.,-0.00221843,-0.68991476,0.,-0.26791610,0.01919188,0., 0.02720572,-0.10287133,0.,-0.00292588,0.80779532,0.,0.00132359,0.,0.,- 0.00280355,0.,0.,0.02074388,0.,0.,-0.00094635,0.,0.,-0.06549223,0.,0., 0.00664289,0.,0.,0.01341550,0.,0.,0.02828831,0.00111705,0.,-0.00849216 ,-0.00249453,0.,0.00138467,-0.04828034,0.,-0.00877554,0.00153620,0.,0. 00180063,-0.26028017,0.,-0.21450234,-0.00329982,0.,-0.01161720,0.02190 578,0.,0.03748392,0.28534584,0.,0.20023080,-0.02805106,0.,0.02746665,- 0.00006767,0.,0.00221843,0.00625059,0.,0.00688726,-0.00080133,0.,0.000 68724,0.01919188,0.,-0.02720572,-0.68991476,0.,0.26791610,-0.10287133, 0.,0.00292588,-0.01153164,0.,0.00445000,0.80779532,0.,0.02074388,0.,0. ,-0.00094635,0.,0.,0.00132359,0.,0.,-0.00280355,0.,0.,0.00664289,0.,0. ,-0.06549223,0.,0.,0.01341550,0.,0.,-0.00117204,0.,0.,0.02828831,0.048 28034,0.,-0.00877554,-0.00153620,0.,0.00180063,-0.00111705,0.,-0.00849 216,0.00249453,0.,0.00138467,0.00329982,0.,-0.01161720,0.26028017,0.,- 0.21450234,-0.02190578,0.,0.03748392,-0.00445000,0.,0.00248721,-0.2853 4584,0.,0.20023080||-0.00006463,0.,-0.00005775,-0.00003966,0.,0.000059 62,0.00006463,0.,-0.00005775,0.00003966,0.,0.00005962,-0.00008569,0.,0 .00003988,0.00008569,0.,0.00003988,0.,0.,0.00005946,0.00002753,0.,-0.0 0007148,-0.00002753,0.,-0.00007148|||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 12:04:30 2016.