Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6096. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13dioxole -optfreq.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.21976 0.16251 0.11938 C 1.79087 1.60969 -0.209 C 0.62724 2.27201 -0.11416 H 0.30551 0.16044 1.18593 H 2.76108 2.04909 -0.10648 H 0.52761 3.32033 0.07555 H -0.30592 -0.71687 -0.18926 O -0.45568 1.36354 -0.29992 O 1.53569 0.23009 -0.46223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.07 estimate D2E/DX2 ! ! R2 R(1,7) 1.07 estimate D2E/DX2 ! ! R3 R(1,8) 1.4403 estimate D2E/DX2 ! ! R4 R(1,9) 1.4403 estimate D2E/DX2 ! ! R5 R(2,3) 1.3423 estimate D2E/DX2 ! ! R6 R(2,5) 1.07 estimate D2E/DX2 ! ! R7 R(2,9) 1.4257 estimate D2E/DX2 ! ! R8 R(3,6) 1.07 estimate D2E/DX2 ! ! R9 R(3,8) 1.4257 estimate D2E/DX2 ! ! A1 A(4,1,7) 108.984 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.2308 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.2308 estimate D2E/DX2 ! ! A4 A(7,1,8) 111.7742 estimate D2E/DX2 ! ! A5 A(7,1,9) 111.7742 estimate D2E/DX2 ! ! A6 A(8,1,9) 105.7696 estimate D2E/DX2 ! ! A7 A(3,2,5) 125.217 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.5643 estimate D2E/DX2 ! ! A9 A(5,2,9) 125.2183 estimate D2E/DX2 ! ! A10 A(2,3,6) 125.217 estimate D2E/DX2 ! ! A11 A(2,3,8) 109.5643 estimate D2E/DX2 ! ! A12 A(6,3,8) 125.2183 estimate D2E/DX2 ! ! A13 A(1,8,3) 97.887 estimate D2E/DX2 ! ! A14 A(1,9,2) 97.887 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 75.4657 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -163.8476 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -41.9856 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -75.4657 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 163.8476 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 41.9856 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,3,8) -179.7806 estimate D2E/DX2 ! ! D9 D(9,2,3,6) 179.7806 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -25.3652 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 154.4154 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 25.3652 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -154.4154 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219758 0.162507 0.119377 2 6 0 1.790866 1.609695 -0.209005 3 6 0 0.627238 2.272006 -0.114164 4 1 0 0.305509 0.160438 1.185934 5 1 0 2.761085 2.049086 -0.106483 6 1 0 0.527613 3.320330 0.075555 7 1 0 -0.305920 -0.716870 -0.189264 8 8 0 -0.455680 1.363537 -0.299921 9 8 0 1.535687 0.230095 -0.462226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.161150 0.000000 3 C 2.161150 1.342268 0.000000 4 H 1.070000 2.500497 2.500497 0.000000 5 H 3.173096 1.070000 2.145473 3.356663 0.000000 6 H 3.173096 2.145473 1.070000 3.356663 2.576353 7 H 1.070000 3.132061 3.132061 1.742034 4.130846 8 O 1.440313 2.261820 1.425669 2.057820 3.294688 9 O 1.440313 1.425669 2.261820 2.057820 2.221910 6 7 8 9 6 H 0.000000 7 H 4.130846 0.000000 8 O 2.221910 2.088723 0.000000 9 O 3.294688 2.088723 2.297080 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458364 -1.006500 0.000000 2 6 0 0.152809 0.954779 0.671134 3 6 0 0.152809 0.954779 -0.671134 4 1 0 -1.506498 -0.791292 0.000000 5 1 0 0.149462 1.828935 1.288176 6 1 0 0.149462 1.828935 -1.288176 7 1 0 -0.320903 -2.067634 0.000000 8 8 0 0.152809 -0.388581 -1.148540 9 8 0 0.152809 -0.388581 1.148540 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9019951 8.3387911 4.6418820 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.9569560385 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+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= 83 RedAO= T EigKep= 1.82D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 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 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=9168441. 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) = -267.097352166 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17909 -19.17909 -10.28918 -10.23908 -10.23825 Alpha occ. eigenvalues -- -1.09952 -1.00282 -0.76432 -0.66147 -0.59626 Alpha occ. eigenvalues -- -0.53721 -0.51049 -0.45593 -0.44131 -0.38165 Alpha occ. eigenvalues -- -0.37896 -0.34285 -0.31660 -0.21624 Alpha virt. eigenvalues -- 0.01993 0.10599 0.11512 0.12765 0.14274 Alpha virt. eigenvalues -- 0.16619 0.17083 0.19628 0.28549 0.38115 Alpha virt. eigenvalues -- 0.48655 0.52258 0.53638 0.54690 0.57551 Alpha virt. eigenvalues -- 0.61249 0.62539 0.66263 0.71073 0.81403 Alpha virt. eigenvalues -- 0.81730 0.86540 0.89207 0.91386 0.92652 Alpha virt. eigenvalues -- 1.02793 1.03069 1.04831 1.11685 1.19185 Alpha virt. eigenvalues -- 1.20740 1.21106 1.34829 1.43889 1.48270 Alpha virt. eigenvalues -- 1.50843 1.55673 1.68590 1.74371 1.81557 Alpha virt. eigenvalues -- 1.89423 1.91572 1.96858 2.03376 2.07090 Alpha virt. eigenvalues -- 2.15354 2.16359 2.21265 2.27980 2.35679 Alpha virt. eigenvalues -- 2.41962 2.48224 2.57373 2.59650 2.67494 Alpha virt. eigenvalues -- 2.73851 2.87556 2.89077 3.07145 3.82697 Alpha virt. eigenvalues -- 4.07658 4.14305 4.30043 4.32440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.692010 -0.065319 -0.065319 0.347114 0.005482 0.005482 2 C -0.065319 4.871919 0.608587 0.008531 0.367208 -0.047955 3 C -0.065319 0.608587 4.871919 0.008531 -0.047955 0.367208 4 H 0.347114 0.008531 0.008531 0.661635 0.000686 0.000686 5 H 0.005482 0.367208 -0.047955 0.000686 0.532793 0.001994 6 H 0.005482 -0.047955 0.367208 0.000686 0.001994 0.532793 7 H 0.373901 0.006168 0.006168 -0.056784 -0.000196 -0.000196 8 O 0.263404 -0.049309 0.237656 -0.056539 0.002637 -0.029174 9 O 0.263404 0.237656 -0.049309 -0.056539 -0.029174 0.002637 7 8 9 1 C 0.373901 0.263404 0.263404 2 C 0.006168 -0.049309 0.237656 3 C 0.006168 0.237656 -0.049309 4 H -0.056784 -0.056539 -0.056539 5 H -0.000196 0.002637 -0.029174 6 H -0.000196 -0.029174 0.002637 7 H 0.553426 -0.025075 -0.025075 8 O -0.025075 8.182363 -0.051830 9 O -0.025075 -0.051830 8.182363 Mulliken charges: 1 1 C 0.179841 2 C 0.062515 3 C 0.062515 4 H 0.142680 5 H 0.166526 6 H 0.166526 7 H 0.167663 8 O -0.474133 9 O -0.474133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490185 2 C 0.229041 3 C 0.229041 8 O -0.474133 9 O -0.474133 Electronic spatial extent (au): = 294.8297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0861 Y= 1.0268 Z= 0.0000 Tot= 1.4946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4014 YY= -22.8002 ZZ= -31.2508 XY= 1.5860 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5839 YY= 5.0173 ZZ= -3.4334 XY= 1.5860 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6574 YYY= -2.2999 ZZZ= 0.0000 XYY= -0.5131 XXY= -2.9558 XXZ= 0.0000 XZZ= 0.2203 YZZ= 5.6494 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.0113 YYYY= -142.9338 ZZZZ= -155.3634 XXXY= -14.2908 XXXZ= 0.0000 YYYX= -12.0799 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.4447 XXZZ= -33.4191 YYZZ= -46.0207 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.2679 N-N= 1.769569560385D+02 E-N=-9.788754702563D+02 KE= 2.647149245797D+02 Symmetry A' KE= 1.529511436983D+02 Symmetry A" KE= 1.117637808814D+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 0.003803099 0.010354811 -0.025650640 2 6 -0.027365328 -0.004133178 -0.004389562 3 6 0.009693024 -0.025225982 -0.007409971 4 1 0.003522833 0.003084445 0.021682747 5 1 0.012638788 -0.008739493 -0.003700131 6 1 -0.014288316 0.006586827 -0.001505461 7 1 -0.006419038 -0.009208326 -0.014451542 8 8 0.017883019 0.008702514 0.017005186 9 8 0.000531919 0.018578381 0.018419373 ------------------------------------------------------------------- Cartesian Forces: Max 0.027365328 RMS 0.013670756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021889501 RMS 0.008904047 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01840 0.02168 0.02184 0.02483 0.07876 Eigenvalues --- 0.10091 0.11442 0.11739 0.16000 0.16000 Eigenvalues --- 0.21354 0.22295 0.36456 0.36993 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38814 0.41395 Eigenvalues --- 0.53828 RFO step: Lambda=-1.54223728D-02 EMin= 1.83971991D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07670512 RMS(Int)= 0.00442129 Iteration 2 RMS(Cart)= 0.00558626 RMS(Int)= 0.00130842 Iteration 3 RMS(Cart)= 0.00001173 RMS(Int)= 0.00130838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130838 ClnCor: largest displacement from symmetrization is 3.71D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02189 0.00000 0.05646 0.05646 2.07846 R2 2.02201 0.01489 0.00000 0.03840 0.03840 2.06041 R3 2.72180 -0.01175 0.00000 -0.02409 -0.02465 2.69714 R4 2.72180 -0.01175 0.00000 -0.02409 -0.02465 2.69714 R5 2.53652 -0.00642 0.00000 -0.01502 -0.01432 2.52220 R6 2.02201 0.00752 0.00000 0.01939 0.01939 2.04139 R7 2.69412 -0.01868 0.00000 -0.04508 -0.04484 2.64928 R8 2.02201 0.00752 0.00000 0.01939 0.01939 2.04139 R9 2.69412 -0.01868 0.00000 -0.04508 -0.04484 2.64928 A1 1.90213 0.00675 0.00000 0.05481 0.05480 1.95694 A2 1.90644 -0.00244 0.00000 -0.01877 -0.01801 1.88842 A3 1.90644 -0.00244 0.00000 -0.01877 -0.01801 1.88842 A4 1.95083 -0.00028 0.00000 -0.02045 -0.01919 1.93164 A5 1.95083 -0.00028 0.00000 -0.02045 -0.01919 1.93164 A6 1.84603 -0.00174 0.00000 0.02130 0.01754 1.86356 A7 2.18545 0.01411 0.00000 0.07486 0.07551 2.26096 A8 1.91226 -0.00053 0.00000 0.00823 0.00670 1.91896 A9 2.18547 -0.01358 0.00000 -0.08301 -0.08235 2.10312 A10 2.18545 0.01411 0.00000 0.07486 0.07551 2.26096 A11 1.91226 -0.00053 0.00000 0.00823 0.00670 1.91896 A12 2.18547 -0.01358 0.00000 -0.08301 -0.08235 2.10312 A13 1.70845 0.00417 0.00000 0.04889 0.04506 1.75351 A14 1.70845 0.00417 0.00000 0.04889 0.04506 1.75351 D1 1.31713 0.00117 0.00000 0.12150 0.12105 1.43817 D2 -2.85968 0.00782 0.00000 0.16449 0.16519 -2.69449 D3 -0.73279 0.00619 0.00000 0.14135 0.14182 -0.59097 D4 -1.31713 -0.00117 0.00000 -0.12150 -0.12105 -1.43817 D5 2.85968 -0.00782 0.00000 -0.16449 -0.16519 2.69449 D6 0.73279 -0.00619 0.00000 -0.14135 -0.14182 0.59097 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13776 -0.00052 0.00000 -0.02209 -0.02244 3.12298 D9 3.13776 0.00052 0.00000 0.02209 0.02244 -3.12298 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.44271 0.00280 0.00000 0.07975 0.08139 -0.36132 D12 2.69506 0.00340 0.00000 0.10226 0.10188 2.79693 D13 0.44271 -0.00280 0.00000 -0.07975 -0.08139 0.36132 D14 -2.69506 -0.00340 0.00000 -0.10226 -0.10188 -2.79693 Item Value Threshold Converged? Maximum Force 0.021890 0.000450 NO RMS Force 0.008904 0.000300 NO Maximum Displacement 0.223130 0.001800 NO RMS Displacement 0.076888 0.001200 NO Predicted change in Energy=-9.405106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220273 0.161407 0.133383 2 6 0 1.794966 1.623515 -0.201613 3 6 0 0.637905 2.282088 -0.107307 4 1 0 0.270870 0.093273 1.229979 5 1 0 2.806098 2.003172 -0.180838 6 1 0 0.456579 3.340467 0.010657 7 1 0 -0.299935 -0.689446 -0.307339 8 8 0 -0.433472 1.383466 -0.207612 9 8 0 1.552873 0.252882 -0.369507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.174773 0.000000 3 C 2.174773 1.334692 0.000000 4 H 1.099875 2.591132 2.591132 0.000000 5 H 3.190192 1.080259 2.187296 3.473544 0.000000 6 H 3.190192 2.187296 1.080259 3.473544 2.710215 7 H 1.090322 3.122431 3.122431 1.817090 4.112619 8 O 1.427266 2.241338 1.401939 2.056056 3.298419 9 O 1.427266 1.401939 2.241338 2.056056 2.160946 6 7 8 9 6 H 0.000000 7 H 4.112619 0.000000 8 O 2.160946 2.079601 0.000000 9 O 3.298419 2.079601 2.291287 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372532 -1.050192 0.000000 2 6 0 0.123617 0.959316 0.667346 3 6 0 0.123617 0.959316 -0.667346 4 1 0 -1.469628 -0.972052 0.000000 5 1 0 0.139121 1.792205 1.355108 6 1 0 0.139121 1.792205 -1.355108 7 1 0 -0.034697 -2.086855 0.000000 8 8 0 0.123617 -0.358509 -1.145644 9 8 0 0.123617 -0.358509 1.145644 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0306563 8.4641109 4.6362076 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.8467432387 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+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= 83 RedAO= T EigKep= 1.66D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13dioxole-optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 0.000000 0.000000 -0.025667 Ang= -2.94 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=9168441. 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) = -267.107595288 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 -0.000440695 -0.000144770 -0.004396033 2 6 -0.004806579 0.000322592 -0.000668114 3 6 0.002612198 -0.003900014 -0.001272775 4 1 -0.001015017 -0.002204288 0.002939916 5 1 0.001121564 -0.005213415 -0.002234467 6 1 -0.005298131 -0.001559465 -0.001711236 7 1 0.000491729 0.001193827 -0.002303823 8 8 0.005993386 0.004428903 0.004633694 9 8 0.001341544 0.007076630 0.005012838 ------------------------------------------------------------------- Cartesian Forces: Max 0.007076630 RMS 0.003384219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006018326 RMS 0.002769901 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.02D-02 DEPred=-9.41D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 5.0454D-01 1.3543D+00 Trust test= 1.09D+00 RLast= 4.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01742 0.02089 0.02237 0.02548 0.07735 Eigenvalues --- 0.10431 0.11506 0.11826 0.12910 0.15997 Eigenvalues --- 0.21727 0.22602 0.36425 0.36743 0.37217 Eigenvalues --- 0.37230 0.37230 0.38409 0.39363 0.39665 Eigenvalues --- 0.53950 RFO step: Lambda=-1.70453616D-03 EMin= 1.74183760D-02 Quartic linear search produced a step of 0.56249. Iteration 1 RMS(Cart)= 0.07711159 RMS(Int)= 0.00457021 Iteration 2 RMS(Cart)= 0.00496690 RMS(Int)= 0.00166875 Iteration 3 RMS(Cart)= 0.00000836 RMS(Int)= 0.00166874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00166874 ClnCor: largest displacement from symmetrization is 6.20D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07846 0.00302 0.03176 -0.01857 0.01319 2.09165 R2 2.06041 -0.00024 0.02160 -0.02214 -0.00054 2.05987 R3 2.69714 -0.00220 -0.01387 0.00822 -0.00645 2.69069 R4 2.69714 -0.00220 -0.01387 0.00822 -0.00645 2.69069 R5 2.52220 -0.00074 -0.00805 0.00308 -0.00398 2.51822 R6 2.04139 -0.00083 0.01090 -0.01411 -0.00321 2.03818 R7 2.64928 -0.00602 -0.02522 0.00099 -0.02389 2.62539 R8 2.04139 -0.00083 0.01090 -0.01411 -0.00321 2.03818 R9 2.64928 -0.00602 -0.02522 0.00099 -0.02389 2.62539 A1 1.95694 0.00007 0.03083 -0.03168 -0.00081 1.95613 A2 1.88842 0.00089 -0.01013 0.02613 0.01668 1.90511 A3 1.88842 0.00089 -0.01013 0.02613 0.01668 1.90511 A4 1.93164 0.00026 -0.01079 -0.00824 -0.01765 1.91399 A5 1.93164 0.00026 -0.01079 -0.00824 -0.01765 1.91399 A6 1.86356 -0.00248 0.00986 -0.00125 0.00380 1.86736 A7 2.26096 0.00587 0.04247 0.00789 0.05061 2.31157 A8 1.91896 -0.00053 0.00377 0.00149 0.00325 1.92220 A9 2.10312 -0.00536 -0.04632 -0.01006 -0.05599 2.04714 A10 2.26096 0.00587 0.04247 0.00789 0.05061 2.31157 A11 1.91896 -0.00053 0.00377 0.00149 0.00325 1.92220 A12 2.10312 -0.00536 -0.04632 -0.01006 -0.05599 2.04714 A13 1.75351 0.00239 0.02534 0.01543 0.03611 1.78961 A14 1.75351 0.00239 0.02534 0.01543 0.03611 1.78961 D1 1.43817 0.00222 0.06809 0.08718 0.15490 1.59307 D2 -2.69449 0.00306 0.09292 0.05984 0.15353 -2.54096 D3 -0.59097 0.00201 0.07977 0.04436 0.12470 -0.46627 D4 -1.43817 -0.00222 -0.06809 -0.08718 -0.15490 -1.59307 D5 2.69449 -0.00306 -0.09292 -0.05984 -0.15353 2.54096 D6 0.59097 -0.00201 -0.07977 -0.04436 -0.12470 0.46627 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12298 -0.00117 -0.01262 -0.04379 -0.05773 3.06525 D9 -3.12298 0.00117 0.01262 0.04379 0.05773 -3.06525 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.36132 0.00057 0.04578 0.02447 0.07248 -0.28884 D12 2.79693 0.00149 0.05730 0.06345 0.11919 2.91613 D13 0.36132 -0.00057 -0.04578 -0.02447 -0.07248 0.28884 D14 -2.79693 -0.00149 -0.05730 -0.06345 -0.11919 -2.91613 Item Value Threshold Converged? Maximum Force 0.006018 0.000450 NO RMS Force 0.002770 0.000300 NO Maximum Displacement 0.206712 0.001800 NO RMS Displacement 0.076769 0.001200 NO Predicted change in Energy=-2.098201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221935 0.160874 0.157500 2 6 0 1.804862 1.641118 -0.188228 3 6 0 0.649626 2.298653 -0.094071 4 1 0 0.210244 -0.016115 1.250048 5 1 0 2.827966 1.974200 -0.263103 6 1 0 0.410714 3.350048 -0.066087 7 1 0 -0.277123 -0.637216 -0.392199 8 8 0 -0.413228 1.404366 -0.121162 9 8 0 1.571160 0.274896 -0.282898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.194608 0.000000 3 C 2.194608 1.332587 0.000000 4 H 1.106853 2.712538 2.712538 0.000000 5 H 3.202570 1.078561 2.208848 3.619869 0.000000 6 H 3.202570 2.208848 1.078561 3.619869 2.788348 7 H 1.090035 3.093068 3.093068 1.822161 4.059279 8 O 1.423853 2.231697 1.389295 2.070435 3.293965 9 O 1.423853 1.389295 2.231697 2.070435 2.113668 6 7 8 9 6 H 0.000000 7 H 4.059279 0.000000 8 O 2.113668 2.063988 0.000000 9 O 3.293965 2.063988 2.289030 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300088 -1.085247 0.000000 2 6 0 0.095813 0.967950 0.666293 3 6 0 0.095813 0.967950 -0.666293 4 1 0 -1.401642 -1.193426 0.000000 5 1 0 0.156515 1.761549 1.394174 6 1 0 0.156515 1.761549 -1.394174 7 1 0 0.206380 -2.050476 0.000000 8 8 0 0.095813 -0.336445 -1.144515 9 8 0 0.095813 -0.336445 1.144515 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0532132 8.5418987 4.6106374 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 178.1820450939 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+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= 83 RedAO= T EigKep= 1.58D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13dioxole-optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.000000 0.000000 -0.022625 Ang= -2.59 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=9168441. 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. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110069710 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0087 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 -0.001155008 -0.001859669 -0.001184289 2 6 0.000193745 0.002239178 -0.001299735 3 6 0.001658960 0.001405210 -0.001419156 4 1 -0.000462325 -0.000636566 -0.001226996 5 1 0.000064220 -0.000006202 0.000160577 6 1 -0.000017941 0.000040563 0.000167274 7 1 -0.000559603 -0.001036492 0.000372318 8 8 -0.000545360 0.000316498 0.002270780 9 8 0.000823311 -0.000462520 0.002159228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002270780 RMS 0.001130307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002008820 RMS 0.000891348 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.47D-03 DEPred=-2.10D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 8.4853D-01 1.3024D+00 Trust test= 1.18D+00 RLast= 4.34D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01161 0.02032 0.02337 0.02593 0.08011 Eigenvalues --- 0.10351 0.11582 0.11849 0.13140 0.15953 Eigenvalues --- 0.21998 0.22676 0.36732 0.37083 0.37230 Eigenvalues --- 0.37301 0.37407 0.38504 0.39764 0.41131 Eigenvalues --- 0.54012 RFO step: Lambda=-4.25337999D-04 EMin= 1.16109656D-02 Quartic linear search produced a step of 0.19219. Iteration 1 RMS(Cart)= 0.02939819 RMS(Int)= 0.00075842 Iteration 2 RMS(Cart)= 0.00069929 RMS(Int)= 0.00048776 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00048776 ClnCor: largest displacement from symmetrization is 5.12D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09165 -0.00110 0.00253 -0.00627 -0.00374 2.08791 R2 2.05987 0.00083 -0.00010 0.00127 0.00116 2.06103 R3 2.69069 0.00121 -0.00124 0.00580 0.00435 2.69505 R4 2.69069 0.00121 -0.00124 0.00580 0.00435 2.69505 R5 2.51822 -0.00044 -0.00076 -0.00097 -0.00148 2.51675 R6 2.03818 0.00005 -0.00062 -0.00040 -0.00101 2.03717 R7 2.62539 0.00201 -0.00459 0.00822 0.00372 2.62911 R8 2.03818 0.00005 -0.00062 -0.00040 -0.00101 2.03717 R9 2.62539 0.00201 -0.00459 0.00822 0.00372 2.62911 A1 1.95613 -0.00095 -0.00016 -0.01366 -0.01381 1.94232 A2 1.90511 -0.00006 0.00321 -0.00449 -0.00097 1.90413 A3 1.90511 -0.00006 0.00321 -0.00449 -0.00097 1.90413 A4 1.91399 0.00122 -0.00339 0.01024 0.00717 1.92115 A5 1.91399 0.00122 -0.00339 0.01024 0.00717 1.92115 A6 1.86736 -0.00141 0.00073 0.00281 0.00200 1.86937 A7 2.31157 0.00017 0.00973 -0.00566 0.00424 2.31582 A8 1.92220 -0.00026 0.00062 0.00185 0.00185 1.92405 A9 2.04714 0.00011 -0.01076 0.00514 -0.00544 2.04169 A10 2.31157 0.00017 0.00973 -0.00566 0.00424 2.31582 A11 1.92220 -0.00026 0.00062 0.00185 0.00185 1.92405 A12 2.04714 0.00011 -0.01076 0.00514 -0.00544 2.04169 A13 1.78961 0.00135 0.00694 0.01176 0.01726 1.80687 A14 1.78961 0.00135 0.00694 0.01176 0.01726 1.80687 D1 1.59307 0.00061 0.02977 0.04554 0.07512 1.66819 D2 -2.54096 0.00018 0.02951 0.03225 0.06194 -2.47902 D3 -0.46627 0.00149 0.02396 0.05168 0.07568 -0.39060 D4 -1.59307 -0.00061 -0.02977 -0.04554 -0.07512 -1.66819 D5 2.54096 -0.00018 -0.02951 -0.03225 -0.06194 2.47902 D6 0.46627 -0.00149 -0.02396 -0.05168 -0.07568 0.39060 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.06525 0.00045 -0.01109 0.02264 0.01151 3.07676 D9 -3.06525 -0.00045 0.01109 -0.02264 -0.01151 -3.07676 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.28884 0.00062 0.01393 0.03088 0.04537 -0.24347 D12 2.91613 0.00025 0.02291 0.01259 0.03546 2.95159 D13 0.28884 -0.00062 -0.01393 -0.03088 -0.04537 0.24347 D14 -2.91613 -0.00025 -0.02291 -0.01259 -0.03546 -2.95159 Item Value Threshold Converged? Maximum Force 0.002009 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.089667 0.001800 NO RMS Displacement 0.029209 0.001200 NO Predicted change in Energy=-2.592234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218824 0.154539 0.163561 2 6 0 1.809565 1.650996 -0.193974 3 6 0 0.655007 2.308146 -0.099872 4 1 0 0.182915 -0.063564 1.246100 5 1 0 2.831982 1.979537 -0.288120 6 1 0 0.410194 3.357966 -0.090735 7 1 0 -0.273788 -0.628151 -0.414581 8 8 0 -0.408807 1.411746 -0.080230 9 8 0 1.580264 0.279610 -0.242347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.213069 0.000000 3 C 2.213069 1.331806 0.000000 4 H 1.104876 2.767584 2.767584 0.000000 5 H 3.219197 1.078025 2.209670 3.680442 0.000000 6 H 3.219197 2.209670 1.078025 3.680442 2.793579 7 H 1.090650 3.095729 3.095729 1.812511 4.057318 8 O 1.426157 2.234134 1.391265 2.070224 3.296714 9 O 1.426157 1.391265 2.234134 2.070224 2.111550 6 7 8 9 6 H 0.000000 7 H 4.057318 0.000000 8 O 2.111550 2.071521 0.000000 9 O 3.296714 2.071521 2.294432 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252967 -1.107535 0.000000 2 6 0 0.081306 0.976334 0.665903 3 6 0 0.081306 0.976334 -0.665903 4 1 0 -1.340440 -1.302862 0.000000 5 1 0 0.132644 1.767098 1.396790 6 1 0 0.132644 1.767098 -1.396790 7 1 0 0.316394 -2.037774 0.000000 8 8 0 0.081306 -0.329023 -1.147216 9 8 0 0.081306 -0.329023 1.147216 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9722449 8.5588549 4.5680681 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.8071872513 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+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= 83 RedAO= T EigKep= 1.57D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13dioxole-optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.000000 0.000000 -0.014289 Ang= -1.64 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=9168441. 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) = -267.110385768 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.001025182 0.001586815 0.001496873 2 6 -0.001545147 -0.000393102 -0.000471909 3 6 0.000383206 -0.001490678 -0.000629077 4 1 -0.000374773 -0.000636507 -0.000153209 5 1 0.000246474 0.000204561 0.000105396 6 1 0.000063922 0.000308465 0.000120275 7 1 -0.000336471 -0.000452589 -0.000967652 8 8 -0.000199172 0.000702878 0.000287793 9 8 0.000736779 0.000170156 0.000211510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586815 RMS 0.000735929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989653 RMS 0.000391836 Search for a local minimum. Step number 4 out of a maximum of 47 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 3 4 DE= -3.16D-04 DEPred=-2.59D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.4270D+00 5.8782D-01 Trust test= 1.22D+00 RLast= 1.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00672 0.02009 0.02301 0.02595 0.08959 Eigenvalues --- 0.10297 0.11612 0.11915 0.13201 0.15967 Eigenvalues --- 0.22148 0.24068 0.36631 0.37141 0.37175 Eigenvalues --- 0.37230 0.37515 0.38901 0.39969 0.44151 Eigenvalues --- 0.54075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.85421477D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31310 -0.31310 Iteration 1 RMS(Cart)= 0.01918165 RMS(Int)= 0.00034847 Iteration 2 RMS(Cart)= 0.00031461 RMS(Int)= 0.00019170 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019170 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08791 -0.00001 -0.00117 -0.00008 -0.00125 2.08667 R2 2.06103 0.00099 0.00036 0.00291 0.00327 2.06430 R3 2.69505 0.00014 0.00136 0.00080 0.00209 2.69714 R4 2.69505 0.00014 0.00136 0.00080 0.00209 2.69714 R5 2.51675 -0.00079 -0.00046 -0.00211 -0.00248 2.51427 R6 2.03717 0.00029 -0.00032 0.00066 0.00034 2.03752 R7 2.62911 -0.00069 0.00117 -0.00293 -0.00173 2.62738 R8 2.03717 0.00029 -0.00032 0.00066 0.00034 2.03752 R9 2.62911 -0.00069 0.00117 -0.00293 -0.00173 2.62738 A1 1.94232 -0.00012 -0.00432 -0.00264 -0.00696 1.93535 A2 1.90413 0.00028 -0.00030 0.00701 0.00680 1.91094 A3 1.90413 0.00028 -0.00030 0.00701 0.00680 1.91094 A4 1.92115 -0.00035 0.00224 -0.00763 -0.00526 1.91590 A5 1.92115 -0.00035 0.00224 -0.00763 -0.00526 1.91590 A6 1.86937 0.00028 0.00063 0.00440 0.00441 1.87377 A7 2.31582 -0.00032 0.00133 -0.00112 0.00030 2.31611 A8 1.92405 0.00040 0.00058 0.00253 0.00286 1.92691 A9 2.04169 -0.00007 -0.00170 -0.00100 -0.00262 2.03907 A10 2.31582 -0.00032 0.00133 -0.00112 0.00030 2.31611 A11 1.92405 0.00040 0.00058 0.00253 0.00286 1.92691 A12 2.04169 -0.00007 -0.00170 -0.00100 -0.00262 2.03907 A13 1.80687 -0.00054 0.00540 -0.00046 0.00436 1.81123 A14 1.80687 -0.00054 0.00540 -0.00046 0.00436 1.81123 D1 1.66819 0.00064 0.02352 0.03196 0.05543 1.72362 D2 -2.47902 0.00046 0.01939 0.02835 0.04782 -2.43120 D3 -0.39060 0.00000 0.02369 0.01749 0.04116 -0.34944 D4 -1.66819 -0.00064 -0.02352 -0.03196 -0.05543 -1.72362 D5 2.47902 -0.00046 -0.01939 -0.02835 -0.04782 2.43120 D6 0.39060 0.00000 -0.02369 -0.01749 -0.04116 0.34944 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.07676 0.00013 0.00360 0.00794 0.01162 3.08838 D9 -3.07676 -0.00013 -0.00360 -0.00794 -0.01162 -3.08838 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.24347 0.00001 0.01421 0.01106 0.02539 -0.21809 D12 2.95159 -0.00008 0.01110 0.00454 0.01573 2.96732 D13 0.24347 -0.00001 -0.01421 -0.01106 -0.02539 0.21809 D14 -2.95159 0.00008 -0.01110 -0.00454 -0.01573 -2.96732 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.060052 0.001800 NO RMS Displacement 0.019149 0.001200 NO Predicted change in Energy=-6.569918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219688 0.154800 0.172353 2 6 0 1.810059 1.653998 -0.199611 3 6 0 0.656636 2.310501 -0.105602 4 1 0 0.164858 -0.095342 1.246465 5 1 0 2.831898 1.982131 -0.303066 6 1 0 0.410625 3.360267 -0.105722 7 1 0 -0.267167 -0.614035 -0.431934 8 8 0 -0.407144 1.416679 -0.055287 9 8 0 1.586704 0.281825 -0.217794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.217032 0.000000 3 C 2.217032 1.330495 0.000000 4 H 1.104216 2.803215 2.803215 0.000000 5 H 3.223167 1.078207 2.208751 3.718877 0.000000 6 H 3.223167 2.208751 1.078207 3.718877 2.792985 7 H 1.092382 3.084285 3.084285 1.809064 4.044860 8 O 1.427263 2.234533 1.390352 2.075561 3.297351 9 O 1.427263 1.390352 2.234533 2.075561 2.109223 6 7 8 9 6 H 0.000000 7 H 4.044860 0.000000 8 O 2.109223 2.070086 0.000000 9 O 3.297351 2.070086 2.299942 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226980 -1.115214 0.000000 2 6 0 0.072942 0.978281 0.665248 3 6 0 0.072942 0.978281 -0.665248 4 1 0 -1.300678 -1.373022 0.000000 5 1 0 0.115083 1.769505 1.396492 6 1 0 0.115083 1.769505 -1.396492 7 1 0 0.390011 -2.016669 0.000000 8 8 0 0.072942 -0.324838 -1.149971 9 8 0 0.072942 -0.324838 1.149971 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9648549 8.5539638 4.5527446 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7154552528 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+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= 83 RedAO= T EigKep= 1.57D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13dioxole-optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000000 0.000000 -0.008691 Ang= -1.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=9168441. 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) = -267.110463089 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 -0.000296049 -0.000468177 -0.000362836 2 6 -0.000081687 -0.000437886 -0.000164189 3 6 -0.000353638 -0.000283097 -0.000142024 4 1 0.000144008 0.000236302 0.000116679 5 1 0.000062924 0.000299164 -0.000008879 6 1 0.000223196 0.000207940 -0.000021942 7 1 -0.000147965 -0.000212390 -0.000332224 8 8 0.000529031 0.000155800 0.000432896 9 8 -0.000079820 0.000502344 0.000482520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529031 RMS 0.000293571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399070 RMS 0.000181029 Search for a local minimum. Step number 5 out of a maximum of 47 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 3 4 5 DE= -7.73D-05 DEPred=-6.57D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.4270D+00 3.8509D-01 Trust test= 1.18D+00 RLast= 1.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00453 0.02000 0.02312 0.02594 0.09218 Eigenvalues --- 0.10870 0.11660 0.11957 0.13272 0.15978 Eigenvalues --- 0.22221 0.24836 0.36492 0.37102 0.37167 Eigenvalues --- 0.37230 0.37583 0.38792 0.40064 0.44480 Eigenvalues --- 0.54033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.71924625D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06880 0.08199 -0.15079 Iteration 1 RMS(Cart)= 0.00651564 RMS(Int)= 0.00012708 Iteration 2 RMS(Cart)= 0.00003656 RMS(Int)= 0.00012371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012371 ClnCor: largest displacement from symmetrization is 2.24D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08667 0.00005 -0.00065 0.00033 -0.00032 2.08635 R2 2.06430 0.00040 0.00040 0.00098 0.00138 2.06568 R3 2.69714 -0.00001 0.00080 -0.00017 0.00058 2.69772 R4 2.69714 -0.00001 0.00080 -0.00017 0.00058 2.69772 R5 2.51427 -0.00017 -0.00039 -0.00045 -0.00078 2.51349 R6 2.03752 0.00015 -0.00013 0.00038 0.00026 2.03777 R7 2.62738 -0.00020 0.00044 -0.00132 -0.00085 2.62653 R8 2.03752 0.00015 -0.00013 0.00038 0.00026 2.03777 R9 2.62738 -0.00020 0.00044 -0.00132 -0.00085 2.62653 A1 1.93535 0.00021 -0.00256 0.00290 0.00033 1.93568 A2 1.91094 -0.00014 0.00032 -0.00111 -0.00069 1.91024 A3 1.91094 -0.00014 0.00032 -0.00111 -0.00069 1.91024 A4 1.91590 0.00017 0.00072 -0.00032 0.00049 1.91638 A5 1.91590 0.00017 0.00072 -0.00032 0.00049 1.91638 A6 1.87377 -0.00028 0.00061 -0.00015 0.00007 1.87384 A7 2.31611 -0.00025 0.00066 -0.00200 -0.00128 2.31484 A8 1.92691 -0.00003 0.00048 0.00017 0.00049 1.92740 A9 2.03907 0.00028 -0.00100 0.00183 0.00089 2.03996 A10 2.31611 -0.00025 0.00066 -0.00200 -0.00128 2.31484 A11 1.92691 -0.00003 0.00048 0.00017 0.00049 1.92740 A12 2.03907 0.00028 -0.00100 0.00183 0.00089 2.03996 A13 1.81123 0.00022 0.00290 0.00054 0.00307 1.81430 A14 1.81123 0.00022 0.00290 0.00054 0.00307 1.81430 D1 1.72362 -0.00014 0.01514 0.00094 0.01603 1.73965 D2 -2.43120 0.00013 0.01263 0.00362 0.01630 -2.41490 D3 -0.34944 0.00027 0.01424 0.00297 0.01720 -0.33224 D4 -1.72362 0.00014 -0.01514 -0.00094 -0.01603 -1.73965 D5 2.43120 -0.00013 -0.01263 -0.00362 -0.01630 2.41490 D6 0.34944 -0.00027 -0.01424 -0.00297 -0.01720 0.33224 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.08838 0.00007 0.00254 0.00004 0.00263 3.09101 D9 -3.08838 -0.00007 -0.00254 -0.00004 -0.00263 -3.09101 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.21809 0.00013 0.00859 0.00177 0.01045 -0.20763 D12 2.96732 0.00009 0.00643 0.00186 0.00835 2.97567 D13 0.21809 -0.00013 -0.00859 -0.00177 -0.01045 0.20763 D14 -2.96732 -0.00009 -0.00643 -0.00186 -0.00835 -2.97567 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000181 0.000300 YES Maximum Displacement 0.018016 0.001800 NO RMS Displacement 0.006509 0.001200 NO Predicted change in Energy=-1.080329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219104 0.153515 0.174149 2 6 0 1.810257 1.654929 -0.200767 3 6 0 0.657192 2.311229 -0.106788 4 1 0 0.159587 -0.104531 1.245966 5 1 0 2.831382 1.984305 -0.308646 6 1 0 0.412061 3.361330 -0.111461 7 1 0 -0.265885 -0.610827 -0.438600 8 8 0 -0.405936 1.418001 -0.045753 9 8 0 1.588395 0.282872 -0.208299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219589 0.000000 3 C 2.219589 1.330083 0.000000 4 H 1.104047 2.813085 2.813085 0.000000 5 H 3.226279 1.078342 2.207879 3.730756 0.000000 6 H 3.226279 2.207879 1.078342 3.730756 2.790732 7 H 1.093112 3.082301 3.082301 1.809730 4.042853 8 O 1.427570 2.234206 1.389899 2.075201 3.296974 9 O 1.427570 1.389899 2.234206 2.075201 2.109493 6 7 8 9 6 H 0.000000 7 H 4.042853 0.000000 8 O 2.109493 2.071253 0.000000 9 O 3.296974 2.071253 2.300499 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216107 -1.119113 0.000000 2 6 0 0.069497 0.979154 0.665042 3 6 0 0.069497 0.979154 -0.665042 4 1 0 -1.285158 -1.394889 0.000000 5 1 0 0.109607 1.771517 1.395366 6 1 0 0.109607 1.771517 -1.395366 7 1 0 0.416665 -2.010458 0.000000 8 8 0 0.069497 -0.323303 -1.150249 9 8 0 0.069497 -0.323303 1.150249 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9556537 8.5607511 4.5478334 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6919188063 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+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= 83 RedAO= T EigKep= 1.57D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13dioxole-optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003252 Ang= -0.37 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=9168441. 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) = -267.110475156 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 -0.000066161 -0.000099068 -0.000119916 2 6 0.000123974 -0.000364467 -0.000065430 3 6 -0.000382192 -0.000076369 -0.000024176 4 1 0.000035331 0.000051647 0.000072813 5 1 0.000005916 0.000117270 -0.000009815 6 1 0.000096148 0.000065912 -0.000017169 7 1 0.000002459 0.000021098 -0.000117168 8 8 0.000098751 0.000138296 0.000139901 9 8 0.000085774 0.000145682 0.000140959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382192 RMS 0.000133557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172141 RMS 0.000071685 Search for a local minimum. Step number 6 out of a maximum of 47 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 3 4 5 6 DE= -1.21D-05 DEPred=-1.08D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 1.4270D+00 1.3548D-01 Trust test= 1.12D+00 RLast= 4.52D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00358 0.01997 0.02324 0.02593 0.09223 Eigenvalues --- 0.10697 0.11660 0.11962 0.12837 0.15980 Eigenvalues --- 0.22249 0.25934 0.36545 0.37158 0.37230 Eigenvalues --- 0.37339 0.37604 0.38608 0.40101 0.43669 Eigenvalues --- 0.55227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.37312822D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50300 -0.41594 -0.09331 0.00625 Iteration 1 RMS(Cart)= 0.00504330 RMS(Int)= 0.00003172 Iteration 2 RMS(Cart)= 0.00002198 RMS(Int)= 0.00002624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002624 ClnCor: largest displacement from symmetrization is 9.57D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08635 0.00006 -0.00025 0.00009 -0.00016 2.08619 R2 2.06568 0.00005 0.00097 -0.00046 0.00051 2.06619 R3 2.69772 0.00004 0.00045 0.00016 0.00060 2.69832 R4 2.69772 0.00004 0.00045 0.00016 0.00060 2.69832 R5 2.51349 0.00017 -0.00060 0.00072 0.00014 2.51363 R6 2.03777 0.00004 0.00016 -0.00007 0.00009 2.03786 R7 2.62653 -0.00016 -0.00060 -0.00016 -0.00075 2.62577 R8 2.03777 0.00004 0.00016 -0.00007 0.00009 2.03786 R9 2.62653 -0.00016 -0.00060 -0.00016 -0.00075 2.62577 A1 1.93568 0.00009 -0.00035 0.00040 0.00004 1.93572 A2 1.91024 -0.00006 0.00025 -0.00037 -0.00010 1.91014 A3 1.91024 -0.00006 0.00025 -0.00037 -0.00010 1.91014 A4 1.91638 -0.00001 -0.00026 -0.00012 -0.00036 1.91602 A5 1.91638 -0.00001 -0.00026 -0.00012 -0.00036 1.91602 A6 1.87384 0.00005 0.00041 0.00059 0.00091 1.87476 A7 2.31484 -0.00012 -0.00064 -0.00048 -0.00111 2.31373 A8 1.92740 0.00002 0.00049 0.00012 0.00057 1.92797 A9 2.03996 0.00010 0.00025 0.00034 0.00060 2.04056 A10 2.31484 -0.00012 -0.00064 -0.00048 -0.00111 2.31373 A11 1.92740 0.00002 0.00049 0.00012 0.00057 1.92797 A12 2.03996 0.00010 0.00025 0.00034 0.00060 2.04056 A13 1.81430 -0.00003 0.00182 -0.00024 0.00150 1.81580 A14 1.81430 -0.00003 0.00182 -0.00024 0.00150 1.81580 D1 1.73965 -0.00001 0.01242 0.00052 0.01293 1.75259 D2 -2.41490 0.00006 0.01198 0.00070 0.01269 -2.40221 D3 -0.33224 0.00007 0.01176 0.00083 0.01259 -0.31965 D4 -1.73965 0.00001 -0.01242 -0.00052 -0.01293 -1.75259 D5 2.41490 -0.00006 -0.01198 -0.00070 -0.01269 2.40221 D6 0.33224 -0.00007 -0.01176 -0.00083 -0.01259 0.31965 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09101 0.00002 0.00226 -0.00063 0.00164 3.09265 D9 -3.09101 -0.00002 -0.00226 0.00063 -0.00164 -3.09265 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.20763 0.00005 0.00718 0.00058 0.00778 -0.19985 D12 2.97567 0.00004 0.00535 0.00113 0.00648 2.98216 D13 0.20763 -0.00005 -0.00718 -0.00058 -0.00778 0.19985 D14 -2.97567 -0.00004 -0.00535 -0.00113 -0.00648 -2.98216 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.013677 0.001800 NO RMS Displacement 0.005041 0.001200 NO Predicted change in Energy=-2.708423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218927 0.152981 0.175714 2 6 0 1.810426 1.655269 -0.201569 3 6 0 0.657298 2.311604 -0.107584 4 1 0 0.155474 -0.111705 1.245599 5 1 0 2.830879 1.985695 -0.313025 6 1 0 0.412967 3.361918 -0.115955 7 1 0 -0.264367 -0.607429 -0.443710 8 8 0 -0.405446 1.419127 -0.038516 9 8 0 1.589997 0.283364 -0.201153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220829 0.000000 3 C 2.220829 1.330155 0.000000 4 H 1.103965 2.820524 2.820524 0.000000 5 H 3.228002 1.078391 2.207459 3.739811 0.000000 6 H 3.228002 2.207459 1.078391 3.739811 2.789108 7 H 1.093382 3.079481 3.079481 1.809910 4.040040 8 O 1.427887 2.234377 1.389500 2.075338 3.296991 9 O 1.427887 1.389500 2.234377 2.075338 2.109557 6 7 8 9 6 H 0.000000 7 H 4.040040 0.000000 8 O 2.109557 2.071477 0.000000 9 O 3.296991 2.071477 2.301782 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208093 -1.121424 0.000000 2 6 0 0.066913 0.979558 0.665078 3 6 0 0.066913 0.979558 -0.665078 4 1 0 -1.273280 -1.411449 0.000000 5 1 0 0.105766 1.772831 1.394554 6 1 0 0.105766 1.772831 -1.394554 7 1 0 0.436739 -2.004416 0.000000 8 8 0 0.066913 -0.322247 -1.150891 9 8 0 0.066913 -0.322247 1.150891 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9531191 8.5599727 4.5438150 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6676061902 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+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= 83 RedAO= T EigKep= 1.57D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13dioxole-optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002412 Ang= -0.28 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=9168441. 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) = -267.110478108 A.U. after 9 cycles NFock= 9 Conv=0.27D-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 -0.000054410 -0.000096069 0.000003319 2 6 -0.000019317 -0.000032446 -0.000001885 3 6 -0.000018271 -0.000033042 -0.000001970 4 1 0.000004882 0.000006600 0.000013808 5 1 -0.000000328 0.000015457 -0.000004145 6 1 0.000012881 0.000007939 -0.000005222 7 1 0.000013202 0.000024568 -0.000009590 8 8 0.000051380 0.000041715 0.000001156 9 8 0.000009981 0.000065278 0.000004530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096069 RMS 0.000030709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047022 RMS 0.000016349 Search for a local minimum. Step number 7 out of a maximum of 47 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 3 4 5 6 7 DE= -2.95D-06 DEPred=-2.71D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 1.4270D+00 1.0375D-01 Trust test= 1.09D+00 RLast= 3.46D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00314 0.01995 0.02316 0.02592 0.09242 Eigenvalues --- 0.10449 0.11666 0.11972 0.12622 0.15981 Eigenvalues --- 0.22269 0.25990 0.36478 0.37131 0.37230 Eigenvalues --- 0.37301 0.37622 0.38598 0.40127 0.42260 Eigenvalues --- 0.55448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.54977391D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01530 0.07535 -0.08200 -0.01135 0.00270 Iteration 1 RMS(Cart)= 0.00083110 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000340 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08619 0.00001 -0.00003 0.00003 0.00000 2.08619 R2 2.06619 -0.00002 0.00016 -0.00014 0.00002 2.06621 R3 2.69832 0.00002 0.00007 0.00007 0.00014 2.69845 R4 2.69832 0.00002 0.00007 0.00007 0.00014 2.69845 R5 2.51363 -0.00003 -0.00009 0.00000 -0.00008 2.51355 R6 2.03786 0.00000 0.00003 -0.00001 0.00002 2.03788 R7 2.62577 -0.00003 -0.00011 -0.00004 -0.00015 2.62562 R8 2.03786 0.00000 0.00003 -0.00001 0.00002 2.03788 R9 2.62577 -0.00003 -0.00011 -0.00004 -0.00015 2.62562 A1 1.93572 0.00002 0.00001 0.00009 0.00009 1.93582 A2 1.91014 0.00001 0.00000 0.00008 0.00007 1.91022 A3 1.91014 0.00001 0.00000 0.00008 0.00007 1.91022 A4 1.91602 0.00001 -0.00003 -0.00006 -0.00008 1.91594 A5 1.91602 0.00001 -0.00003 -0.00006 -0.00008 1.91594 A6 1.87476 -0.00005 0.00005 -0.00013 -0.00008 1.87468 A7 2.31373 -0.00002 -0.00014 0.00001 -0.00013 2.31359 A8 1.92797 0.00000 0.00007 -0.00001 0.00006 1.92803 A9 2.04056 0.00001 0.00008 0.00000 0.00008 2.04064 A10 2.31373 -0.00002 -0.00014 0.00001 -0.00013 2.31359 A11 1.92797 0.00000 0.00007 -0.00001 0.00006 1.92803 A12 2.04056 0.00001 0.00008 0.00000 0.00008 2.04064 A13 1.81580 0.00002 0.00029 0.00007 0.00036 1.81616 A14 1.81580 0.00002 0.00029 0.00007 0.00036 1.81616 D1 1.75259 -0.00001 0.00193 0.00006 0.00199 1.75458 D2 -2.40221 0.00002 0.00192 0.00018 0.00210 -2.40011 D3 -0.31965 0.00001 0.00190 0.00000 0.00191 -0.31774 D4 -1.75259 0.00001 -0.00193 -0.00006 -0.00199 -1.75458 D5 2.40221 -0.00002 -0.00192 -0.00018 -0.00210 2.40011 D6 0.31965 -0.00001 -0.00190 0.00000 -0.00191 0.31774 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09265 0.00000 0.00033 -0.00024 0.00010 3.09275 D9 -3.09265 0.00000 -0.00033 0.00024 -0.00010 -3.09275 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.19985 0.00000 0.00116 -0.00001 0.00115 -0.19870 D12 2.98216 0.00000 0.00090 0.00018 0.00108 2.98323 D13 0.19985 0.00000 -0.00116 0.00001 -0.00115 0.19870 D14 -2.98216 0.00000 -0.00090 -0.00018 -0.00108 -2.98323 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002344 0.001800 NO RMS Displacement 0.000831 0.001200 YES Predicted change in Energy=-7.504028D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218864 0.152826 0.176020 2 6 0 1.810451 1.655370 -0.201658 3 6 0 0.657361 2.311683 -0.107677 4 1 0 0.154768 -0.112945 1.245596 5 1 0 2.830801 1.985916 -0.313776 6 1 0 0.413103 3.362017 -0.116723 7 1 0 -0.264115 -0.606865 -0.444551 8 8 0 -0.405280 1.419304 -0.037394 9 8 0 1.590203 0.283518 -0.200035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221132 0.000000 3 C 2.221132 1.330111 0.000000 4 H 1.103964 2.821838 2.821838 0.000000 5 H 3.228364 1.078399 2.207360 3.741392 0.000000 6 H 3.228364 2.207360 1.078399 3.741392 2.788861 7 H 1.093393 3.079047 3.079047 1.809977 4.039569 8 O 1.427959 2.234318 1.389420 2.075453 3.296916 9 O 1.427959 1.389420 2.234318 2.075453 2.109544 6 7 8 9 6 H 0.000000 7 H 4.039569 0.000000 8 O 2.109544 2.071489 0.000000 9 O 3.296916 2.071489 2.301828 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206914 -1.121872 0.000000 2 6 0 0.066518 0.979643 0.665056 3 6 0 0.066518 0.979643 -0.665056 4 1 0 -1.271485 -1.414144 0.000000 5 1 0 0.105299 1.773024 1.394431 6 1 0 0.105299 1.773024 -1.394431 7 1 0 0.439870 -2.003449 0.000000 8 8 0 0.066518 -0.322059 -1.150914 9 8 0 0.066518 -0.322059 1.150914 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520799 8.5607350 4.5433081 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6651876713 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+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= 83 RedAO= T EigKep= 1.57D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13dioxole-optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000365 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=9168441. 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) = -267.110478190 A.U. after 7 cycles NFock= 7 Conv=0.83D-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 -0.000006835 -0.000010884 -0.000007848 2 6 0.000002896 -0.000007377 -0.000000758 3 6 -0.000007861 -0.000001254 0.000000119 4 1 0.000002282 0.000004709 -0.000004888 5 1 -0.000001472 -0.000000863 0.000000643 6 1 0.000000081 -0.000001747 0.000000517 7 1 0.000004640 0.000007571 0.000004058 8 8 -0.000006956 0.000010666 0.000004901 9 8 0.000013225 -0.000000821 0.000003256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013225 RMS 0.000005706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009843 RMS 0.000004052 Search for a local minimum. Step number 8 out of a maximum of 47 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 3 4 5 6 7 8 DE= -8.20D-08 DEPred=-7.50D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.43D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00290 0.01994 0.02306 0.02592 0.09290 Eigenvalues --- 0.10146 0.11666 0.11971 0.12562 0.15981 Eigenvalues --- 0.22272 0.28085 0.36339 0.37048 0.37168 Eigenvalues --- 0.37230 0.37624 0.38615 0.40131 0.41352 Eigenvalues --- 0.56438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.93583 0.10625 -0.04825 0.00491 0.00125 Iteration 1 RMS(Cart)= 0.00009777 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 6.23D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08619 -0.00001 0.00000 -0.00002 -0.00002 2.08617 R2 2.06621 -0.00001 0.00001 -0.00003 -0.00002 2.06619 R3 2.69845 0.00001 0.00001 0.00002 0.00003 2.69848 R4 2.69845 0.00001 0.00001 0.00002 0.00003 2.69848 R5 2.51355 0.00001 0.00002 -0.00001 0.00001 2.51355 R6 2.03788 0.00000 0.00000 -0.00001 0.00000 2.03787 R7 2.62562 -0.00001 -0.00001 -0.00001 -0.00002 2.62560 R8 2.03788 0.00000 0.00000 -0.00001 0.00000 2.03787 R9 2.62562 -0.00001 -0.00001 -0.00001 -0.00002 2.62560 A1 1.93582 0.00000 0.00000 0.00001 0.00001 1.93583 A2 1.91022 0.00000 -0.00001 -0.00001 -0.00003 1.91019 A3 1.91022 0.00000 -0.00001 -0.00001 -0.00003 1.91019 A4 1.91594 0.00000 -0.00001 0.00001 0.00000 1.91594 A5 1.91594 0.00000 -0.00001 0.00001 0.00000 1.91594 A6 1.87468 0.00001 0.00004 0.00000 0.00004 1.87472 A7 2.31359 0.00000 -0.00003 0.00001 -0.00002 2.31357 A8 1.92803 0.00000 0.00001 0.00001 0.00002 1.92805 A9 2.04064 0.00000 0.00002 -0.00002 0.00000 2.04064 A10 2.31359 0.00000 -0.00003 0.00001 -0.00002 2.31357 A11 1.92803 0.00000 0.00001 0.00001 0.00002 1.92805 A12 2.04064 0.00000 0.00002 -0.00002 0.00000 2.04064 A13 1.81616 -0.00001 0.00002 -0.00001 0.00001 1.81617 A14 1.81616 -0.00001 0.00002 -0.00001 0.00001 1.81617 D1 1.75458 0.00000 0.00025 0.00000 0.00025 1.75483 D2 -2.40011 0.00000 0.00024 0.00001 0.00025 -2.39986 D3 -0.31774 0.00000 0.00025 0.00003 0.00028 -0.31747 D4 -1.75458 0.00000 -0.00025 0.00000 -0.00025 -1.75483 D5 2.40011 0.00000 -0.00024 -0.00001 -0.00025 2.39986 D6 0.31774 0.00000 -0.00025 -0.00003 -0.00028 0.31747 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09275 0.00000 0.00003 0.00001 0.00004 3.09279 D9 -3.09275 0.00000 -0.00003 -0.00001 -0.00004 -3.09279 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.19870 0.00000 0.00016 0.00002 0.00017 -0.19853 D12 2.98323 0.00000 0.00013 0.00001 0.00014 2.98338 D13 0.19870 0.00000 -0.00016 -0.00002 -0.00017 0.19853 D14 -2.98323 0.00000 -0.00013 -0.00001 -0.00014 -2.98338 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000286 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.917368D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9143 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4473 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4473 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7753 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7753 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.411 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.559 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.468 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.92 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.559 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.468 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.92 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0582 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0582 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 100.5299 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.5161 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.2053 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.5299 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.5161 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.2053 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2016 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.2016 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.3847 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9267 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.3847 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.9267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218864 0.152826 0.176020 2 6 0 1.810451 1.655370 -0.201658 3 6 0 0.657361 2.311683 -0.107677 4 1 0 0.154768 -0.112945 1.245596 5 1 0 2.830801 1.985916 -0.313776 6 1 0 0.413103 3.362017 -0.116723 7 1 0 -0.264115 -0.606865 -0.444551 8 8 0 -0.405280 1.419304 -0.037394 9 8 0 1.590203 0.283518 -0.200035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221132 0.000000 3 C 2.221132 1.330111 0.000000 4 H 1.103964 2.821838 2.821838 0.000000 5 H 3.228364 1.078399 2.207360 3.741392 0.000000 6 H 3.228364 2.207360 1.078399 3.741392 2.788861 7 H 1.093393 3.079047 3.079047 1.809977 4.039569 8 O 1.427959 2.234318 1.389420 2.075453 3.296916 9 O 1.427959 1.389420 2.234318 2.075453 2.109544 6 7 8 9 6 H 0.000000 7 H 4.039569 0.000000 8 O 2.109544 2.071489 0.000000 9 O 3.296916 2.071489 2.301828 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206914 -1.121872 0.000000 2 6 0 0.066518 0.979643 0.665056 3 6 0 0.066518 0.979643 -0.665056 4 1 0 -1.271485 -1.414144 0.000000 5 1 0 0.105299 1.773024 1.394431 6 1 0 0.105299 1.773024 -1.394431 7 1 0 0.439870 -2.003449 0.000000 8 8 0 0.066518 -0.322059 -1.150914 9 8 0 0.066518 -0.322059 1.150914 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520799 8.5607350 4.5433081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44142 -0.38872 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33768 -0.19595 Alpha virt. eigenvalues -- 0.03794 0.11563 0.11925 0.13057 0.14113 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19473 0.32416 0.39148 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53324 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60431 0.62294 0.66866 0.72947 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83257 0.86842 0.89891 0.96006 Alpha virt. eigenvalues -- 1.00703 1.03437 1.05746 1.05963 1.15369 Alpha virt. eigenvalues -- 1.21344 1.28699 1.39388 1.44126 1.45448 Alpha virt. eigenvalues -- 1.51821 1.57128 1.68535 1.71647 1.86110 Alpha virt. eigenvalues -- 1.91134 1.93715 1.97945 1.99321 2.06412 Alpha virt. eigenvalues -- 2.14236 2.18733 2.24275 2.26756 2.37800 Alpha virt. eigenvalues -- 2.42048 2.52258 2.55134 2.68959 2.71577 Alpha virt. eigenvalues -- 2.72855 2.86868 2.90453 3.10262 3.91130 Alpha virt. eigenvalues -- 4.02928 4.14597 4.29393 4.33728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655112 -0.060700 -0.060700 0.352109 0.006378 0.006378 2 C -0.060700 4.824625 0.629343 0.007495 0.372553 -0.041800 3 C -0.060700 0.629343 4.824625 0.007495 -0.041800 0.372553 4 H 0.352109 0.007495 0.007495 0.673733 -0.000051 -0.000051 5 H 0.006378 0.372553 -0.041800 -0.000051 0.529476 0.000925 6 H 0.006378 -0.041800 0.372553 -0.000051 0.000925 0.529476 7 H 0.370657 0.004577 0.004577 -0.067018 -0.000197 -0.000197 8 O 0.264426 -0.046106 0.249822 -0.054145 0.002674 -0.034817 9 O 0.264426 0.249822 -0.046106 -0.054145 -0.034817 0.002674 7 8 9 1 C 0.370657 0.264426 0.264426 2 C 0.004577 -0.046106 0.249822 3 C 0.004577 0.249822 -0.046106 4 H -0.067018 -0.054145 -0.054145 5 H -0.000197 0.002674 -0.034817 6 H -0.000197 -0.034817 0.002674 7 H 0.593346 -0.032254 -0.032254 8 O -0.032254 8.165782 -0.042701 9 O -0.032254 -0.042701 8.165782 Mulliken charges: 1 1 C 0.201915 2 C 0.060192 3 C 0.060192 4 H 0.134580 5 H 0.164860 6 H 0.164860 7 H 0.158764 8 O -0.472681 9 O -0.472681 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495259 2 C 0.225052 3 C 0.225052 8 O -0.472681 9 O -0.472681 Electronic spatial extent (au): = 296.4254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3268 Y= 0.6306 Z= 0.0000 Tot= 0.7103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5125 YY= -23.0931 ZZ= -30.8547 XY= 0.5482 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6924 YY= 4.7270 ZZ= -3.0346 XY= 0.5482 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1362 YYY= -2.2863 ZZZ= 0.0000 XYY= 0.8276 XXY= -3.1825 XXZ= 0.0000 XZZ= 0.2669 YZZ= 6.3117 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.6351 YYYY= -161.3800 ZZZZ= -155.0319 XXXY= -7.3901 XXXZ= 0.0000 YYYX= -8.2420 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.0626 XXZZ= -32.4569 YYZZ= -46.5989 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.5220 N-N= 1.776651876713D+02 E-N=-9.803360259384D+02 KE= 2.647883848000D+02 Symmetry A' KE= 1.530460294535D+02 Symmetry A" KE= 1.117423553466D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d)|C3H4O2|KS5214|25-N ov-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.2188639034,0.1528259196,0.17601 96838|C,1.810451114,1.6553696556,-0.2016581361|C,0.6573614482,2.311683 1198,-0.1076765541|H,0.1547677557,-0.1129451086,1.2455962604|H,2.83080 09259,1.9859160035,-0.3137757311|H,0.4131030369,3.3620168602,-0.116723 343|H,-0.2641148882,-0.606865364,-0.4445512205|O,-0.4052802744,1.41930 39556,-0.0373944046|O,1.5902029629,0.2835184612,-0.2000345505||Version =EM64W-G09RevD.01|State=1-A'|HF=-267.1104782|RMSD=8.254e-009|RMSF=5.70 6e-006|Dipole=0.131919,0.2143932,0.121356|Quadrupole=-0.8794465,2.1166 005,-1.237154,2.4478802,-0.2032635,-0.5030353|PG=CS [SG(C1H2),X(C2H2O2 )]||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 13:48:50 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13dioxole-optfreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2188639034,0.1528259196,0.1760196838 C,0,1.810451114,1.6553696556,-0.2016581361 C,0,0.6573614482,2.3116831198,-0.1076765541 H,0,0.1547677557,-0.1129451086,1.2455962604 H,0,2.8308009259,1.9859160035,-0.3137757311 H,0,0.4131030369,3.3620168602,-0.116723343 H,0,-0.2641148882,-0.606865364,-0.4445512205 O,0,-0.4052802744,1.4193039556,-0.0373944046 O,0,1.5902029629,0.2835184612,-0.2000345505 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9143 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.4473 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.4473 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7753 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7753 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.411 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.559 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.468 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.92 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.559 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.468 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.92 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0582 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.0582 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 100.5299 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.5161 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -18.2053 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -100.5299 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.5161 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 18.2053 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 177.2016 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -177.2016 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -11.3847 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 170.9267 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 11.3847 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -170.9267 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 0.218864 0.152826 0.176020 2 6 0 1.810451 1.655370 -0.201658 3 6 0 0.657361 2.311683 -0.107677 4 1 0 0.154768 -0.112945 1.245596 5 1 0 2.830801 1.985916 -0.313776 6 1 0 0.413103 3.362017 -0.116723 7 1 0 -0.264115 -0.606865 -0.444551 8 8 0 -0.405280 1.419304 -0.037394 9 8 0 1.590203 0.283518 -0.200035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221132 0.000000 3 C 2.221132 1.330111 0.000000 4 H 1.103964 2.821838 2.821838 0.000000 5 H 3.228364 1.078399 2.207360 3.741392 0.000000 6 H 3.228364 2.207360 1.078399 3.741392 2.788861 7 H 1.093393 3.079047 3.079047 1.809977 4.039569 8 O 1.427959 2.234318 1.389420 2.075453 3.296916 9 O 1.427959 1.389420 2.234318 2.075453 2.109544 6 7 8 9 6 H 0.000000 7 H 4.039569 0.000000 8 O 2.109544 2.071489 0.000000 9 O 3.296916 2.071489 2.301828 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206914 -1.121872 0.000000 2 6 0 0.066518 0.979643 0.665056 3 6 0 0.066518 0.979643 -0.665056 4 1 0 -1.271485 -1.414144 0.000000 5 1 0 0.105299 1.773024 1.394431 6 1 0 0.105299 1.773024 -1.394431 7 1 0 0.439870 -2.003449 0.000000 8 8 0 0.066518 -0.322059 -1.150914 9 8 0 0.066518 -0.322059 1.150914 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520799 8.5607350 4.5433081 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6651876713 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+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= 83 RedAO= T EigKep= 1.57D-03 NBF= 47 36 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 47 36 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13dioxole-optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=9168441. 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) = -267.110478190 A.U. after 1 cycles NFock= 1 Conv=0.16D-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 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 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=9131845. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 5.79D-15 4.76D-09 XBig12= 4.56D+01 5.35D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 5.79D-15 4.76D-09 XBig12= 1.36D+01 1.01D+00. 21 vectors produced by pass 2 Test12= 5.79D-15 4.76D-09 XBig12= 1.79D-01 1.46D-01. 21 vectors produced by pass 3 Test12= 5.79D-15 4.76D-09 XBig12= 5.29D-04 4.44D-03. 21 vectors produced by pass 4 Test12= 5.79D-15 4.76D-09 XBig12= 1.19D-06 2.33D-04. 19 vectors produced by pass 5 Test12= 5.79D-15 4.76D-09 XBig12= 1.75D-09 1.20D-05. 4 vectors produced by pass 6 Test12= 5.79D-15 4.76D-09 XBig12= 1.81D-12 3.03D-07. 1 vectors produced by pass 7 Test12= 5.79D-15 4.76D-09 XBig12= 1.44D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 129 with 21 vectors. Isotropic polarizability for W= 0.000000 33.24 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 (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44142 -0.38872 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33768 -0.19595 Alpha virt. eigenvalues -- 0.03794 0.11563 0.11925 0.13057 0.14113 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19473 0.32416 0.39148 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53324 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60431 0.62294 0.66866 0.72947 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83257 0.86842 0.89891 0.96006 Alpha virt. eigenvalues -- 1.00703 1.03437 1.05746 1.05963 1.15369 Alpha virt. eigenvalues -- 1.21344 1.28699 1.39388 1.44126 1.45448 Alpha virt. eigenvalues -- 1.51821 1.57128 1.68535 1.71647 1.86110 Alpha virt. eigenvalues -- 1.91134 1.93715 1.97945 1.99321 2.06412 Alpha virt. eigenvalues -- 2.14236 2.18733 2.24275 2.26756 2.37800 Alpha virt. eigenvalues -- 2.42048 2.52258 2.55134 2.68959 2.71577 Alpha virt. eigenvalues -- 2.72855 2.86868 2.90453 3.10262 3.91130 Alpha virt. eigenvalues -- 4.02928 4.14597 4.29393 4.33728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655112 -0.060700 -0.060700 0.352109 0.006378 0.006378 2 C -0.060700 4.824625 0.629343 0.007495 0.372553 -0.041800 3 C -0.060700 0.629343 4.824625 0.007495 -0.041800 0.372553 4 H 0.352109 0.007495 0.007495 0.673733 -0.000051 -0.000051 5 H 0.006378 0.372553 -0.041800 -0.000051 0.529476 0.000925 6 H 0.006378 -0.041800 0.372553 -0.000051 0.000925 0.529476 7 H 0.370657 0.004577 0.004577 -0.067018 -0.000197 -0.000197 8 O 0.264426 -0.046106 0.249822 -0.054145 0.002674 -0.034817 9 O 0.264426 0.249822 -0.046106 -0.054145 -0.034817 0.002674 7 8 9 1 C 0.370657 0.264426 0.264426 2 C 0.004577 -0.046106 0.249822 3 C 0.004577 0.249822 -0.046106 4 H -0.067018 -0.054145 -0.054145 5 H -0.000197 0.002674 -0.034817 6 H -0.000197 -0.034817 0.002674 7 H 0.593346 -0.032254 -0.032254 8 O -0.032254 8.165782 -0.042701 9 O -0.032254 -0.042701 8.165782 Mulliken charges: 1 1 C 0.201915 2 C 0.060192 3 C 0.060192 4 H 0.134580 5 H 0.164860 6 H 0.164860 7 H 0.158764 8 O -0.472681 9 O -0.472681 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495259 2 C 0.225052 3 C 0.225052 8 O -0.472681 9 O -0.472681 APT charges: 1 1 C 0.770048 2 C 0.237554 3 C 0.237554 4 H -0.097183 5 H 0.082464 6 H 0.082464 7 H -0.046089 8 O -0.633406 9 O -0.633406 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626776 2 C 0.320018 3 C 0.320018 8 O -0.633406 9 O -0.633406 Electronic spatial extent (au): = 296.4254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3268 Y= 0.6306 Z= 0.0000 Tot= 0.7103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5125 YY= -23.0931 ZZ= -30.8547 XY= 0.5482 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6924 YY= 4.7270 ZZ= -3.0346 XY= 0.5482 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1362 YYY= -2.2863 ZZZ= 0.0000 XYY= 0.8276 XXY= -3.1825 XXZ= 0.0000 XZZ= 0.2669 YZZ= 6.3117 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.6351 YYYY= -161.3800 ZZZZ= -155.0319 XXXY= -7.3901 XXXZ= 0.0000 YYYX= -8.2420 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.0626 XXZZ= -32.4569 YYZZ= -46.5989 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.5220 N-N= 1.776651876713D+02 E-N=-9.803360278555D+02 KE= 2.647883854658D+02 Symmetry A' KE= 1.530460298928D+02 Symmetry A" KE= 1.117423555730D+02 Exact polarizability: 22.286 1.866 39.936 0.000 0.000 37.495 Approx polarizability: 30.673 1.633 51.724 0.000 0.000 68.275 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 --- -5.7714 -3.3451 0.0006 0.0009 0.0010 3.4462 Low frequencies --- 152.6688 509.6828 715.5354 Diagonal vibrational polarizability: 16.4400880 5.0781251 3.8899643 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 152.6687 509.6828 715.5354 Red. masses -- 2.6194 4.5513 1.4417 Frc consts -- 0.0360 0.6966 0.4349 IR Inten -- 11.3023 0.1348 44.3008 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 0.00 0.00 0.00 -0.07 0.00 0.04 0.00 2 6 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 -0.03 0.00 3 6 0.10 0.01 0.00 -0.34 0.02 0.00 0.09 -0.03 0.00 4 1 0.31 -0.58 0.00 0.00 0.00 -0.13 0.00 0.07 0.00 5 1 0.21 0.01 0.00 0.58 -0.03 -0.01 -0.69 0.05 -0.05 6 1 0.21 0.01 0.00 -0.58 0.03 -0.01 -0.69 0.05 0.05 7 1 0.56 0.20 0.00 0.00 0.00 0.03 -0.01 0.04 0.00 8 8 -0.18 0.03 -0.02 0.18 -0.03 0.03 -0.02 0.00 -0.09 9 8 -0.18 0.03 0.02 -0.18 0.03 0.03 -0.02 0.00 0.09 4 5 6 A' A" A" Frequencies -- 724.6771 780.2651 885.4383 Red. masses -- 3.6575 1.2720 8.1802 Frc consts -- 1.1317 0.4563 3.7786 IR Inten -- 12.9557 0.2045 15.9234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 -0.26 2 6 0.08 0.10 -0.01 -0.11 0.01 0.01 0.02 0.19 0.33 3 6 0.08 0.10 0.01 0.11 -0.01 0.01 -0.02 -0.19 0.33 4 1 -0.03 -0.34 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 5 1 -0.54 -0.08 0.22 0.70 -0.01 -0.01 -0.14 0.22 0.34 6 1 -0.54 -0.08 -0.22 -0.70 0.01 -0.01 0.14 -0.22 0.34 7 1 0.03 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 0.25 8 8 0.00 -0.01 0.26 0.00 -0.01 0.00 -0.03 -0.28 -0.18 9 8 0.00 -0.01 -0.26 0.00 0.01 0.00 0.03 0.28 -0.18 7 8 9 A" A" A' Frequencies -- 943.9925 1008.8736 1023.8483 Red. masses -- 3.4659 4.6345 5.3987 Frc consts -- 1.8197 2.7793 3.3344 IR Inten -- 90.8439 15.7916 15.8860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.34 0.00 0.00 0.14 0.16 0.43 0.00 2 6 0.01 -0.06 0.03 0.04 0.32 0.03 0.00 -0.22 0.00 3 6 -0.01 0.06 0.03 -0.04 -0.32 0.03 0.00 -0.22 0.00 4 1 0.00 0.00 0.18 0.00 0.00 -0.38 0.13 0.48 0.00 5 1 0.07 -0.33 0.32 0.06 0.49 -0.16 -0.04 -0.32 0.08 6 1 -0.07 0.33 0.32 -0.06 -0.49 -0.16 -0.04 -0.32 -0.08 7 1 0.00 0.00 0.58 0.00 0.00 -0.11 0.09 0.38 0.00 8 8 0.04 0.01 -0.19 0.02 0.19 -0.05 -0.07 -0.01 0.17 9 8 -0.04 -0.01 -0.19 -0.02 -0.19 -0.05 -0.07 -0.01 -0.17 10 11 12 A' A' A' Frequencies -- 1120.9751 1167.1196 1205.4939 Red. masses -- 1.7696 1.5619 2.3222 Frc consts -- 1.3101 1.2535 1.9883 IR Inten -- 34.1901 14.4692 171.1268 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.00 0.15 -0.10 0.00 0.04 0.12 0.00 2 6 0.00 0.11 0.06 0.01 -0.02 -0.03 0.00 0.11 -0.02 3 6 0.00 0.11 -0.06 0.01 -0.02 0.03 0.00 0.11 0.02 4 1 0.02 0.32 0.00 -0.03 0.58 0.00 0.05 0.04 0.00 5 1 0.00 -0.31 0.54 -0.02 0.14 -0.20 0.01 0.50 -0.43 6 1 0.00 -0.31 -0.54 -0.02 0.14 0.20 0.01 0.50 0.43 7 1 -0.18 -0.18 0.00 -0.43 -0.55 0.00 0.03 0.10 0.00 8 8 -0.03 -0.08 -0.04 -0.05 0.04 0.03 -0.02 -0.17 0.02 9 8 -0.03 -0.08 0.04 -0.05 0.04 -0.03 -0.02 -0.17 -0.02 13 14 15 A" A" A" Frequencies -- 1220.6633 1315.5806 1466.7453 Red. masses -- 1.0789 1.2805 1.3627 Frc consts -- 0.9471 1.3057 1.7272 IR Inten -- 0.7455 2.4734 8.3079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 2 6 0.00 -0.03 0.00 0.00 -0.08 0.06 0.00 0.06 -0.04 3 6 0.00 0.03 0.00 0.00 0.08 0.06 0.00 -0.06 -0.04 4 1 0.00 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 5 1 0.00 0.06 -0.10 0.00 0.40 -0.46 0.00 -0.12 0.17 6 1 0.00 -0.06 -0.10 0.00 -0.40 -0.46 0.00 0.12 0.17 7 1 0.00 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 8 8 -0.03 0.01 0.02 0.02 0.02 -0.04 0.01 0.05 0.02 9 8 0.03 -0.01 0.02 -0.02 -0.02 -0.04 -0.01 -0.05 0.02 16 17 18 A' A' A' Frequencies -- 1567.2715 1702.6530 2973.6353 Red. masses -- 1.1056 5.8150 1.0725 Frc consts -- 1.6001 9.9323 5.5874 IR Inten -- 7.2796 29.6257 125.8825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.00 0.00 -0.03 0.00 -0.07 -0.03 0.00 2 6 0.00 0.01 0.00 0.00 -0.07 0.46 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.07 -0.46 0.00 0.00 0.00 4 1 -0.20 0.67 0.00 -0.01 -0.04 0.00 0.95 0.24 0.00 5 1 0.00 0.01 0.00 0.00 0.53 -0.04 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.53 0.04 0.00 0.00 0.00 7 1 0.59 0.39 0.00 -0.04 -0.06 0.00 -0.12 0.13 0.00 8 8 0.00 -0.01 0.01 0.00 0.03 0.04 0.00 0.00 0.00 9 8 0.00 -0.01 -0.01 0.00 0.03 -0.04 0.00 0.00 0.00 19 20 21 A' A" A' Frequencies -- 3115.1276 3300.8259 3326.1925 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2757 6.9877 7.2550 IR Inten -- 50.2755 1.4524 1.6058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 3 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 4 1 0.13 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.00 -0.01 0.00 0.03 0.52 0.48 0.03 0.51 0.48 6 1 0.00 -0.01 0.00 -0.03 -0.52 0.48 0.03 0.51 -0.48 7 1 0.60 -0.78 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60021 210.81615 397.23064 X 0.00000 0.09556 0.99542 Y 0.00000 0.99542 -0.09556 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42963 0.41085 0.21804 Rotational constants (GHZ): 8.95208 8.56074 4.54331 Zero-point vibrational energy 180799.2 (Joules/Mol) 43.21204 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.66 733.32 1029.49 1042.65 1122.63 (Kelvin) 1273.95 1358.19 1451.54 1473.09 1612.83 1679.22 1734.43 1756.26 1892.82 2110.32 2254.95 2449.73 4278.39 4481.97 4749.15 4785.64 Zero-point correction= 0.068863 (Hartree/Particle) Thermal correction to Energy= 0.073113 Thermal correction to Enthalpy= 0.074057 Thermal correction to Gibbs Free Energy= 0.041835 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068644 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.879 14.242 67.818 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.280 4.740 Vibration 1 0.619 1.900 2.639 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.572035D-19 -19.242578 -44.307672 Total V=0 0.270417D+13 12.432034 28.625815 Vib (Bot) 0.511932D-31 -31.290788 -72.049702 Vib (Bot) 1 0.132713D+01 0.122914 0.283020 Vib (Bot) 2 0.319680D+00 -0.495284 -1.140434 Vib (V=0) 0.242004D+01 0.383823 0.883786 Vib (V=0) 1 0.191820D+01 0.282893 0.651385 Vib (V=0) 2 0.109346D+01 0.038803 0.089347 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465120D+05 4.667565 10.747466 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006835 -0.000010887 -0.000007836 2 6 0.000002938 -0.000007391 -0.000000761 3 6 -0.000007894 -0.000001226 0.000000122 4 1 0.000002283 0.000004712 -0.000004894 5 1 -0.000001472 -0.000000860 0.000000642 6 1 0.000000083 -0.000001745 0.000000515 7 1 0.000004640 0.000007571 0.000004056 8 8 -0.000006968 0.000010659 0.000004900 9 8 0.000013225 -0.000000834 0.000003254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013225 RMS 0.000005709 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009842 RMS 0.000004055 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 --- 0.00281 0.01130 0.02189 0.03492 0.08370 Eigenvalues --- 0.09254 0.10351 0.10678 0.11507 0.12082 Eigenvalues --- 0.20762 0.26510 0.26675 0.29225 0.32172 Eigenvalues --- 0.34977 0.37901 0.38482 0.38964 0.42462 Eigenvalues --- 0.58839 Angle between quadratic step and forces= 77.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008907 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08619 -0.00001 0.00000 -0.00003 -0.00003 2.08616 R2 2.06621 -0.00001 0.00000 -0.00003 -0.00003 2.06619 R3 2.69845 0.00001 0.00000 0.00004 0.00004 2.69849 R4 2.69845 0.00001 0.00000 0.00004 0.00004 2.69849 R5 2.51355 0.00001 0.00000 0.00001 0.00001 2.51355 R6 2.03788 0.00000 0.00000 0.00000 0.00000 2.03788 R7 2.62562 -0.00001 0.00000 -0.00002 -0.00002 2.62560 R8 2.03788 0.00000 0.00000 0.00000 0.00000 2.03788 R9 2.62562 -0.00001 0.00000 -0.00002 -0.00002 2.62560 A1 1.93582 0.00000 0.00000 0.00002 0.00002 1.93584 A2 1.91022 0.00000 0.00000 -0.00003 -0.00003 1.91019 A3 1.91022 0.00000 0.00000 -0.00003 -0.00003 1.91019 A4 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A5 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A6 1.87468 0.00001 0.00000 0.00004 0.00004 1.87471 A7 2.31359 0.00000 0.00000 -0.00001 -0.00001 2.31358 A8 1.92803 0.00000 0.00000 0.00002 0.00002 1.92805 A9 2.04064 0.00000 0.00000 -0.00001 -0.00001 2.04063 A10 2.31359 0.00000 0.00000 -0.00001 -0.00001 2.31358 A11 1.92803 0.00000 0.00000 0.00002 0.00002 1.92805 A12 2.04064 0.00000 0.00000 -0.00001 -0.00001 2.04063 A13 1.81616 -0.00001 0.00000 0.00001 0.00001 1.81617 A14 1.81616 -0.00001 0.00000 0.00001 0.00001 1.81617 D1 1.75458 0.00000 0.00000 0.00022 0.00022 1.75480 D2 -2.40011 0.00000 0.00000 0.00023 0.00023 -2.39988 D3 -0.31774 0.00000 0.00000 0.00025 0.00025 -0.31749 D4 -1.75458 0.00000 0.00000 -0.00022 -0.00022 -1.75480 D5 2.40011 0.00000 0.00000 -0.00023 -0.00023 2.39988 D6 0.31774 0.00000 0.00000 -0.00025 -0.00025 0.31749 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09275 0.00000 0.00000 0.00003 0.00003 3.09278 D9 -3.09275 0.00000 0.00000 -0.00003 -0.00003 -3.09278 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.19870 0.00000 0.00000 0.00016 0.00016 -0.19854 D12 2.98323 0.00000 0.00000 0.00013 0.00013 2.98336 D13 0.19870 0.00000 0.00000 -0.00016 -0.00016 0.19854 D14 -2.98323 0.00000 0.00000 -0.00013 -0.00013 -2.98336 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.771918D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9143 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4473 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4473 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7753 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7753 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.411 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.559 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.468 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.92 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.559 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.468 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.92 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0582 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0582 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 100.5299 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.5161 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.2053 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.5299 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.5161 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.2053 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2016 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.2016 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.3847 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9267 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.3847 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.9267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d)|C3H4O2|KS5214|25-N ov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,0.2188639034,0.1528259196,0.1760 196838|C,1.810451114,1.6553696556,-0.2016581361|C,0.6573614482,2.31168 31198,-0.1076765541|H,0.1547677557,-0.1129451086,1.2455962604|H,2.8308 009259,1.9859160035,-0.3137757311|H,0.4131030369,3.3620168602,-0.11672 3343|H,-0.2641148882,-0.606865364,-0.4445512205|O,-0.4052802744,1.4193 039556,-0.0373944046|O,1.5902029629,0.2835184612,-0.2000345505||Versio n=EM64W-G09RevD.01|State=1-A'|HF=-267.1104782|RMSD=1.579e-009|RMSF=5.7 09e-006|ZeroPoint=0.0688628|Thermal=0.0731128|Dipole=0.1319189,0.21439 31,0.121356|DipoleDeriv=0.6349391,0.1872709,-0.071823,0.1922395,0.8950 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88,0.01008949,0.43648800,0.03957267,0.00034842,-0.09245896,0.01136451, 0.00100081,-0.03347117,0.00072942,-0.00232866,0.01559071,0.03845568,0. 00915955,-0.00177592,-0.00027529,0.00568574,-0.00187055,0.00040964,0.0 0054149,0.00901843,-0.00868886,0.00136691,0.01247417,-0.00082865,-0.00 581497,-0.00060283,-0.08073913,-0.00995929,0.09309611||0.00000684,0.00 001089,0.00000784,-0.00000294,0.00000739,0.00000076,0.00000789,0.00000 123,-0.00000012,-0.00000228,-0.00000471,0.00000489,0.00000147,0.000000 86,-0.00000064,-0.00000008,0.00000175,-0.00000052,-0.00000464,-0.00000 757,-0.00000406,0.00000697,-0.00001066,-0.00000490,-0.00001322,0.00000 083,-0.00000325|||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 13:49:27 2016.