Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2396. 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 19-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 1\Reactants\dioxole_opt_1_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine gf print pop=full ---------------------------------------------------------------------- 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=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67277 1.00553 0. C 0.67275 1.00546 0. H 1.45002 1.73847 0. H -1.44984 1.7387 0. C 0. -1.18332 0. O 1.16665 -0.30765 0. O -1.16665 -0.30754 0. H -0.00004 -1.76087 0.93323 H -0.00004 -1.76087 -0.93323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 estimate D2E/DX2 ! ! R2 R(1,4) 1.0683 estimate D2E/DX2 ! ! R3 R(1,7) 1.4029 estimate D2E/DX2 ! ! R4 R(2,3) 1.0684 estimate D2E/DX2 ! ! R5 R(2,6) 1.4029 estimate D2E/DX2 ! ! R6 R(5,6) 1.4587 estimate D2E/DX2 ! ! R7 R(5,7) 1.4588 estimate D2E/DX2 ! ! R8 R(5,8) 1.0975 estimate D2E/DX2 ! ! R9 R(5,9) 1.0975 estimate D2E/DX2 ! ! A1 A(2,1,4) 136.6681 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.6093 estimate D2E/DX2 ! ! A3 A(4,1,7) 112.7226 estimate D2E/DX2 ! ! A4 A(1,2,3) 136.6756 estimate D2E/DX2 ! ! A5 A(1,2,6) 110.6158 estimate D2E/DX2 ! ! A6 A(3,2,6) 112.7086 estimate D2E/DX2 ! ! A7 A(6,5,7) 106.2137 estimate D2E/DX2 ! ! A8 A(6,5,8) 108.4174 estimate D2E/DX2 ! ! A9 A(6,5,9) 108.4174 estimate D2E/DX2 ! ! A10 A(7,5,8) 108.4155 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.4155 estimate D2E/DX2 ! ! A12 A(8,5,9) 116.4952 estimate D2E/DX2 ! ! A13 A(2,6,5) 106.2787 estimate D2E/DX2 ! ! A14 A(1,7,5) 106.2826 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,7,5) 0.0 estimate D2E/DX2 ! ! D6 D(4,1,7,5) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(3,2,6,5) 180.0 estimate D2E/DX2 ! ! D9 D(7,5,6,2) 0.0 estimate D2E/DX2 ! ! D10 D(8,5,6,2) -116.3325 estimate D2E/DX2 ! ! D11 D(9,5,6,2) 116.3325 estimate D2E/DX2 ! ! D12 D(6,5,7,1) 0.0 estimate D2E/DX2 ! ! D13 D(8,5,7,1) 116.3338 estimate D2E/DX2 ! ! D14 D(9,5,7,1) -116.3338 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 -0.672773 1.005530 0.000000 2 6 0 0.672752 1.005459 0.000000 3 1 0 1.450024 1.738471 0.000000 4 1 0 -1.449839 1.738696 0.000000 5 6 0 0.000000 -1.183317 0.000000 6 8 0 1.166649 -0.307646 0.000000 7 8 0 -1.166646 -0.307536 0.000000 8 1 0 -0.000039 -1.760869 0.933226 9 1 0 -0.000039 -1.760869 -0.933226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345525 0.000000 3 H 2.245768 1.068391 0.000000 4 H 1.068346 2.245669 2.899864 0.000000 5 C 2.289908 2.289833 3.261812 3.261931 0.000000 6 O 2.260068 1.402918 2.065647 3.321675 1.458722 7 O 1.402873 2.259942 3.321612 2.065736 1.458785 8 H 2.996072 2.996019 3.901151 3.901254 1.097487 9 H 2.996072 2.996019 3.901151 3.901254 1.097487 6 7 8 9 6 O 0.000000 7 O 2.333294 0.000000 8 H 2.084209 2.084240 0.000000 9 H 2.084209 2.084240 1.866452 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(C3H2O2),X(H2)] Deg. of freedom 14 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 0.672773 -1.005530 0.000000 2 6 0 -0.672752 -1.005459 0.000000 3 1 0 -1.450024 -1.738471 0.000000 4 1 0 1.449839 -1.738696 0.000000 5 6 0 0.000000 1.183317 0.000000 6 8 0 -1.166649 0.307646 0.000000 7 8 0 1.166646 0.307536 0.000000 8 1 0 0.000039 1.760869 0.933226 9 1 0 0.000039 1.760869 -0.933226 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6846985 8.3677781 4.3916662 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.271357640966 -1.900177208980 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.271357640966 -1.900177208980 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.271357640966 -1.900177208980 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.271357640966 -1.900177208980 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.271316775389 -1.900041769481 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.271316775389 -1.900041769481 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.271316775389 -1.900041769481 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.271316775389 -1.900041769481 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.740149064833 -3.285233567685 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.740149064833 -3.285233567685 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 2.739799018582 -3.285658459803 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 2.739799018582 -3.285658459803 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 0.000000000000 2.236145454236 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 0.000000000000 2.236145454236 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 0.000000000000 2.236145454236 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 0.000000000000 2.236145454236 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -2.204646235771 0.581367140869 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 -2.204646235771 0.581367140869 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 -2.204646235771 0.581367140869 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -2.204646235771 0.581367140869 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 2.204640714090 0.581159341680 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 22 SP 3 bf 66 - 69 2.204640714090 0.581159341680 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 23 SP 1 bf 70 - 73 2.204640714090 0.581159341680 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 2.204640714090 0.581159341680 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.000074513115 3.327560656222 1.763541824650 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.000074513115 3.327560656222 1.763541824650 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 0.000074513115 3.327560656222 -1.763541824650 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 0.000074513115 3.327560656222 -1.763541824650 0.1612777588D+00 0.1000000000D+01 There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 22 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 175.3510380702 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 3.16D-03 NBF= 61 22 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 61 22 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=9327001. 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) = -267.106632264 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0094 ********************************************************************** 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 -- -19.17361 -19.17360 -10.29571 -10.23691 -10.23611 Alpha occ. eigenvalues -- -1.09071 -1.00139 -0.76508 -0.64611 -0.61212 Alpha occ. eigenvalues -- -0.53387 -0.50155 -0.44686 -0.43642 -0.38898 Alpha occ. eigenvalues -- -0.35567 -0.34933 -0.34076 -0.19197 Alpha virt. eigenvalues -- 0.03769 0.10291 0.11415 0.12122 0.14658 Alpha virt. eigenvalues -- 0.15794 0.16653 0.17927 0.32458 0.38303 Alpha virt. eigenvalues -- 0.48025 0.51547 0.52298 0.53605 0.58375 Alpha virt. eigenvalues -- 0.59643 0.62278 0.68281 0.73441 0.81358 Alpha virt. eigenvalues -- 0.82007 0.83614 0.87417 0.89748 0.96951 Alpha virt. eigenvalues -- 0.98997 1.02680 1.05116 1.06930 1.14508 Alpha virt. eigenvalues -- 1.20201 1.36132 1.39303 1.41131 1.45095 Alpha virt. eigenvalues -- 1.53335 1.57862 1.67363 1.71419 1.86911 Alpha virt. eigenvalues -- 1.90643 1.90905 1.93907 1.99402 2.03629 Alpha virt. eigenvalues -- 2.17793 2.17846 2.18708 2.21493 2.34543 Alpha virt. eigenvalues -- 2.38410 2.52191 2.52890 2.67727 2.70597 Alpha virt. eigenvalues -- 2.73194 2.82453 2.87579 3.08712 3.91601 Alpha virt. eigenvalues -- 3.97627 4.13497 4.29652 4.34972 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17361 -19.17360 -10.29571 -10.23691 -10.23611 1 1 C 1S -0.00001 0.00000 -0.00011 0.70279 -0.70119 2 2S -0.00002 0.00026 -0.00035 0.03416 -0.03478 3 2PX -0.00001 0.00016 0.00016 0.00044 0.00013 4 2PY -0.00016 0.00031 0.00001 0.00071 -0.00073 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00090 -0.00190 0.00043 -0.00469 0.01161 7 3PX -0.00012 -0.00054 -0.00080 -0.00023 -0.00297 8 3PY 0.00109 -0.00111 0.00102 -0.00015 0.00023 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00014 0.00005 -0.00002 -0.00659 0.00615 11 4YY -0.00010 0.00014 0.00014 -0.00654 0.00618 12 4ZZ -0.00004 0.00001 -0.00014 -0.00695 0.00675 13 4XY 0.00001 0.00013 -0.00002 -0.00001 0.00006 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 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-0.02645 28 4XY 0.01999 29 4XZ 0.00867 30 4YZ 0.00854 31 3 H 1S 0.53011 32 2S 0.30452 33 4 H 1S 0.53012 34 2S 0.30449 35 5 C 1S 1.99198 36 2S 0.71445 37 2PX 0.51483 38 2PY 0.64996 39 2PZ 0.79114 40 3S 0.47687 41 3PX 0.10649 42 3PY 0.17828 43 3PZ 0.30078 44 4XX 0.00066 45 4YY 0.00114 46 4ZZ 0.01120 47 4XY 0.02357 48 4XZ 0.00914 49 4YZ 0.02149 50 6 O 1S 1.99242 51 2S 0.90339 52 2PX 0.95081 53 2PY 0.80772 54 2PZ 1.13705 55 3S 1.00787 56 3PX 0.56891 57 3PY 0.40739 58 3PZ 0.70009 59 4XX -0.00018 60 4YY 0.01066 61 4ZZ -0.01525 62 4XY 0.01066 63 4XZ 0.00338 64 4YZ 0.00434 65 7 O 1S 1.99242 66 2S 0.90339 67 2PX 0.95082 68 2PY 0.80771 69 2PZ 1.13705 70 3S 1.00788 71 3PX 0.56894 72 3PY 0.40738 73 3PZ 0.70009 74 4XX -0.00019 75 4YY 0.01066 76 4ZZ -0.01525 77 4XY 0.01066 78 4XZ 0.00338 79 4YZ 0.00434 80 8 H 1S 0.53836 81 2S 0.30522 82 9 H 1S 0.53836 83 2S 0.30522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821801 0.621759 -0.039743 0.373809 -0.055748 -0.041501 2 C 0.621759 4.821858 0.373799 -0.039748 -0.055747 0.246123 3 H -0.039743 0.373799 0.528725 0.000582 0.006294 -0.037300 4 H 0.373809 -0.039748 0.000582 0.528700 0.006292 0.002621 5 C -0.055748 -0.055747 0.006294 0.006292 4.663810 0.253355 6 O -0.041501 0.246123 -0.037300 0.002621 0.253355 8.187924 7 O 0.246112 -0.041513 0.002623 -0.037290 0.253354 -0.038939 8 H 0.005023 0.005024 -0.000176 -0.000176 0.360186 -0.041519 9 H 0.005023 0.005024 -0.000176 -0.000176 0.360186 -0.041519 7 8 9 1 C 0.246112 0.005023 0.005023 2 C -0.041513 0.005024 0.005024 3 H 0.002623 -0.000176 -0.000176 4 H -0.037290 -0.000176 -0.000176 5 C 0.253354 0.360186 0.360186 6 O -0.038939 -0.041519 -0.041519 7 O 8.187957 -0.041516 -0.041516 8 H -0.041516 0.617794 -0.061066 9 H -0.041516 -0.061066 0.617794 Mulliken charges: 1 1 C 0.063465 2 C 0.063420 3 H 0.165374 4 H 0.165387 5 C 0.208018 6 O -0.489246 7 O -0.489271 8 H 0.156426 9 H 0.156426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228852 2 C 0.228794 5 C 0.520870 6 O -0.489246 7 O -0.489271 Electronic spatial extent (au): = 302.8008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4470 Z= 0.0000 Tot= 0.4470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8904 YY= -23.0980 ZZ= -29.3182 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1216 YY= 4.6709 ZZ= -1.5493 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 2.4906 ZZZ= 0.0000 XYY= 0.0013 XXY= -6.8254 XXZ= 0.0000 XZZ= 0.0002 YZZ= 3.9319 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -158.7226 YYYY= -171.3934 ZZZZ= -33.6623 XXXY= 0.0031 XXXZ= 0.0000 YYYX= -0.0006 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.7145 XXZZ= -32.9694 YYZZ= -36.4945 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0007 N-N= 1.753510380702D+02 E-N=-9.757050892978D+02 KE= 2.646218696863D+02 Symmetry A' KE= 2.509751781295D+02 Symmetry A" KE= 1.364669155676D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173608 29.027879 2 O -19.173603 29.027841 3 O -10.295713 15.889689 4 O -10.236908 15.875319 5 O -10.236105 15.888011 6 O -1.090713 2.291567 7 O -1.001393 2.777693 8 O -0.765082 1.739499 9 O -0.646108 1.928409 10 O -0.612119 1.724717 11 O -0.533873 1.301968 12 O -0.501553 1.205723 13 O -0.446858 1.660447 14 O -0.436420 1.807198 15 O -0.388981 2.025513 16 O -0.355665 1.398249 17 O -0.349328 2.521840 18 O -0.340762 2.228472 19 O -0.191971 1.990902 20 V 0.037690 1.664312 21 V 0.102907 1.948849 22 V 0.114147 1.028239 23 V 0.121217 1.630145 24 V 0.146582 1.775654 25 V 0.157935 1.346835 26 V 0.166534 1.065507 27 V 0.179272 2.418185 28 V 0.324582 1.871742 29 V 0.383032 2.389951 30 V 0.480251 1.824791 31 V 0.515466 2.419593 32 V 0.522977 1.950880 33 V 0.536054 2.561736 34 V 0.583753 1.890499 35 V 0.596433 2.522653 36 V 0.622780 2.149576 37 V 0.682810 2.093359 38 V 0.734408 2.126110 39 V 0.813575 2.615903 40 V 0.820073 2.622600 41 V 0.836144 2.754947 42 V 0.874169 2.484956 43 V 0.897484 2.613271 44 V 0.969513 3.534463 45 V 0.989971 2.258415 46 V 1.026804 2.788226 47 V 1.051158 2.596208 48 V 1.069298 3.152004 49 V 1.145082 2.830269 50 V 1.202011 2.595351 51 V 1.361322 3.180922 52 V 1.393026 2.542796 53 V 1.411315 2.499992 54 V 1.450948 2.692056 55 V 1.533352 2.854831 56 V 1.578615 2.692709 57 V 1.673634 2.901927 58 V 1.714189 2.723393 59 V 1.869110 3.334947 60 V 1.906431 3.536487 61 V 1.909049 3.936437 62 V 1.939073 3.435206 63 V 1.994018 3.354858 64 V 2.036294 3.788088 65 V 2.177932 3.728942 66 V 2.178459 3.845230 67 V 2.187076 3.416114 68 V 2.214926 3.410346 69 V 2.345435 3.592754 70 V 2.384101 3.668470 71 V 2.521914 3.762680 72 V 2.528903 4.279452 73 V 2.677273 4.351422 74 V 2.705974 4.250316 75 V 2.731943 4.859951 76 V 2.824525 4.584487 77 V 2.875792 4.580748 78 V 3.087123 4.786357 79 V 3.916006 10.586921 80 V 3.976268 10.872945 81 V 4.134970 10.245773 82 V 4.296524 10.180022 83 V 4.349719 9.998603 Total kinetic energy from orbitals= 2.646218696863D+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 0.017773771 -0.019691350 0.000000000 2 6 -0.017691937 -0.019655155 0.000000000 3 1 0.000459683 0.009950281 0.000000000 4 1 -0.000494609 0.009959254 0.000000000 5 6 -0.000013522 0.034794028 0.000000000 6 8 -0.012646676 -0.002189535 0.000000000 7 8 0.012616262 -0.002224400 0.000000000 8 1 -0.000001486 -0.005471561 -0.005636892 9 1 -0.000001486 -0.005471561 0.005636892 ------------------------------------------------------------------- Cartesian Forces: Max 0.034794028 RMS 0.010995852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020445070 RMS 0.006515554 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 --- 0.01061 0.02021 0.02411 0.02642 0.07754 Eigenvalues --- 0.10078 0.11300 0.11674 0.16000 0.16000 Eigenvalues --- 0.22530 0.23577 0.33962 0.33962 0.35159 Eigenvalues --- 0.36241 0.37434 0.37440 0.42875 0.44647 Eigenvalues --- 0.53523 RFO step: Lambda=-5.41204264D-03 EMin= 1.06144073D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02514321 RMS(Int)= 0.00068039 Iteration 2 RMS(Cart)= 0.00064199 RMS(Int)= 0.00023294 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023294 ClnCor: largest displacement from symmetrization is 3.17D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54267 -0.02045 0.00000 -0.03635 -0.03652 2.50615 R2 2.01888 0.00719 0.00000 0.01894 0.01894 2.03782 R3 2.65105 -0.01021 0.00000 -0.02242 -0.02248 2.62857 R4 2.01897 0.00716 0.00000 0.01886 0.01886 2.03782 R5 2.65113 -0.01023 0.00000 -0.02247 -0.02254 2.62859 R6 2.75658 -0.01470 0.00000 -0.03880 -0.03866 2.71792 R7 2.75670 -0.01473 0.00000 -0.03889 -0.03875 2.71796 R8 2.07395 -0.00191 0.00000 -0.00555 -0.00555 2.06840 R9 2.07395 -0.00191 0.00000 -0.00555 -0.00555 2.06840 A1 2.38531 -0.00815 0.00000 -0.04583 -0.04576 2.33955 A2 1.93050 0.00237 0.00000 0.00738 0.00725 1.93775 A3 1.96738 0.00579 0.00000 0.03844 0.03851 2.00589 A4 2.38544 -0.00815 0.00000 -0.04585 -0.04579 2.33965 A5 1.93061 0.00232 0.00000 0.00720 0.00707 1.93768 A6 1.96714 0.00583 0.00000 0.03866 0.03872 2.00586 A7 1.85378 0.00455 0.00000 0.02789 0.02767 1.88145 A8 1.89224 0.00102 0.00000 0.01392 0.01336 1.90560 A9 1.89224 0.00102 0.00000 0.01392 0.01336 1.90560 A10 1.89221 0.00102 0.00000 0.01390 0.01334 1.90555 A11 1.89221 0.00102 0.00000 0.01390 0.01334 1.90555 A12 2.03322 -0.00754 0.00000 -0.07472 -0.07469 1.95853 A13 1.85491 -0.00461 0.00000 -0.02118 -0.02094 1.83397 A14 1.85498 -0.00463 0.00000 -0.02129 -0.02105 1.83393 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.03039 -0.00403 0.00000 -0.03735 -0.03768 -2.06807 D11 2.03039 0.00403 0.00000 0.03735 0.03768 2.06807 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.03041 0.00403 0.00000 0.03736 0.03769 2.06810 D14 -2.03041 -0.00403 0.00000 -0.03736 -0.03769 -2.06810 Item Value Threshold Converged? Maximum Force 0.020445 0.000450 NO RMS Force 0.006516 0.000300 NO Maximum Displacement 0.070051 0.001800 NO RMS Displacement 0.025495 0.001200 NO Predicted change in Energy=-2.787276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663055 0.985870 0.000000 2 6 0 0.663145 0.985858 0.000000 3 1 0 1.412955 1.760884 0.000000 4 1 0 -1.412771 1.760987 0.000000 5 6 0 -0.000024 -1.159967 0.000000 6 8 0 1.162092 -0.312568 0.000000 7 8 0 -1.162111 -0.312499 0.000000 8 1 0 -0.000072 -1.770324 0.908574 9 1 0 -0.000072 -1.770324 -0.908574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326199 0.000000 3 H 2.215957 1.078370 0.000000 4 H 1.078369 2.215908 2.825726 0.000000 5 C 2.245935 2.245964 3.244669 3.244661 0.000000 6 O 2.239889 1.390992 2.088573 3.305987 1.438262 7 O 1.390978 2.239930 3.306037 2.088581 1.438280 8 H 2.976854 2.976895 3.910445 3.910419 1.094552 9 H 2.976854 2.976895 3.910445 3.910419 1.094552 6 7 8 9 6 O 0.000000 7 O 2.324203 0.000000 8 H 2.073930 2.073909 0.000000 9 H 2.073930 2.073909 1.817149 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(C3H2O2),X(H2)] Deg. of freedom 14 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 0.663089 -0.989766 0.000000 2 6 0 -0.663110 -0.989790 0.000000 3 1 0 -1.412900 -1.764837 0.000000 4 1 0 1.412826 -1.764863 0.000000 5 6 0 0.000000 1.156052 0.000000 6 8 0 -1.162093 0.308622 0.000000 7 8 0 1.162110 0.308616 0.000000 8 1 0 0.000032 1.766410 0.908574 9 1 0 0.000032 1.766410 -0.908574 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8932041 8.5020527 4.4746899 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 22 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 177.0019299341 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 3.06D-03 NBF= 61 22 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 61 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 1\Reactants\dioxole_opt_1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000012 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") 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=9327001. 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) = -267.109880793 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.006109337 -0.002471065 0.000000000 2 6 0.006103803 -0.002499102 0.000000000 3 1 -0.002195528 0.002032430 0.000000000 4 1 0.002190042 0.002029494 0.000000000 5 6 -0.000007022 0.008738210 0.000000000 6 8 -0.005519305 -0.000683389 0.000000000 7 8 0.005531028 -0.000677130 0.000000000 8 1 0.000003160 -0.003234724 0.000236025 9 1 0.000003160 -0.003234724 -0.000236025 ------------------------------------------------------------------- Cartesian Forces: Max 0.008738210 RMS 0.003127971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003632048 RMS 0.001556160 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= -3.25D-03 DEPred=-2.79D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9309D-01 Trust test= 1.17D+00 RLast= 1.64D-01 DXMaxT set to 4.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02036 0.02376 0.02620 0.07373 Eigenvalues --- 0.08612 0.11608 0.11962 0.14017 0.16000 Eigenvalues --- 0.22521 0.24563 0.33160 0.33962 0.34720 Eigenvalues --- 0.36261 0.37437 0.38001 0.42856 0.44599 Eigenvalues --- 0.56967 RFO step: Lambda=-3.92304326D-04 EMin= 1.05638429D-02 Quartic linear search produced a step of 0.22428. Iteration 1 RMS(Cart)= 0.01305787 RMS(Int)= 0.00016162 Iteration 2 RMS(Cart)= 0.00014505 RMS(Int)= 0.00006637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006637 ClnCor: largest displacement from symmetrization is 3.08D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50615 0.00120 -0.00819 0.00912 0.00088 2.50703 R2 2.03782 -0.00006 0.00425 -0.00325 0.00099 2.03882 R3 2.62857 -0.00140 -0.00504 0.00012 -0.00494 2.62362 R4 2.03782 -0.00007 0.00423 -0.00325 0.00098 2.03880 R5 2.62859 -0.00140 -0.00505 0.00013 -0.00494 2.62366 R6 2.71792 -0.00294 -0.00867 -0.00435 -0.01299 2.70494 R7 2.71796 -0.00294 -0.00869 -0.00433 -0.01298 2.70497 R8 2.06840 0.00200 -0.00124 0.00810 0.00685 2.07525 R9 2.06840 0.00200 -0.00124 0.00810 0.00685 2.07525 A1 2.33955 -0.00245 -0.01026 -0.01317 -0.02341 2.31613 A2 1.93775 -0.00118 0.00163 -0.00568 -0.00408 1.93367 A3 2.00589 0.00363 0.00864 0.01884 0.02750 2.03338 A4 2.33965 -0.00247 -0.01027 -0.01325 -0.02350 2.31615 A5 1.93768 -0.00116 0.00159 -0.00556 -0.00400 1.93367 A6 2.00586 0.00363 0.00868 0.01881 0.02751 2.03336 A7 1.88145 -0.00050 0.00621 -0.00708 -0.00094 1.88050 A8 1.90560 0.00077 0.00300 0.00585 0.00869 1.91429 A9 1.90560 0.00077 0.00300 0.00585 0.00869 1.91429 A10 1.90555 0.00078 0.00299 0.00591 0.00875 1.91430 A11 1.90555 0.00078 0.00299 0.00591 0.00875 1.91430 A12 1.95853 -0.00254 -0.01675 -0.01619 -0.03291 1.92562 A13 1.83397 0.00142 -0.00470 0.00912 0.00449 1.83846 A14 1.83393 0.00143 -0.00472 0.00919 0.00454 1.83847 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.06807 -0.00107 -0.00845 -0.00627 -0.01482 -2.08289 D11 2.06807 0.00107 0.00845 0.00627 0.01482 2.08289 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.06810 0.00107 0.00845 0.00623 0.01478 2.08288 D14 -2.06810 -0.00107 -0.00845 -0.00623 -0.01478 -2.08288 Item Value Threshold Converged? Maximum Force 0.003632 0.000450 NO RMS Force 0.001556 0.000300 NO Maximum Displacement 0.033666 0.001800 NO RMS Displacement 0.013070 0.001200 NO Predicted change in Energy=-3.248626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663290 0.984300 0.000000 2 6 0 0.663373 0.984244 0.000000 3 1 0 1.395140 1.777036 0.000000 4 1 0 -1.394984 1.777167 0.000000 5 6 0 -0.000033 -1.157620 0.000000 6 8 0 1.156147 -0.313743 0.000000 7 8 0 -1.156158 -0.313634 0.000000 8 1 0 -0.000054 -1.784916 0.901384 9 1 0 -0.000054 -1.784916 -0.901384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326663 0.000000 3 H 2.205802 1.078889 0.000000 4 H 1.078895 2.205801 2.790124 0.000000 5 C 2.242260 2.242250 3.249417 3.249440 0.000000 6 O 2.235009 1.388379 2.104394 3.298510 1.431390 7 O 1.388362 2.234989 3.298487 2.104396 1.431411 8 H 2.986793 2.986784 3.930211 3.930236 1.098178 9 H 2.986793 2.986784 3.930211 3.930236 1.098178 6 7 8 9 6 O 0.000000 7 O 2.312304 0.000000 8 H 2.076931 2.076955 0.000000 9 H 2.076931 2.076955 1.802768 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(C3H2O2),X(H2)] Deg. of freedom 14 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 0.663331 -0.988727 0.000000 2 6 0 -0.663332 -0.988717 0.000000 3 1 0 -1.395072 -1.781534 0.000000 4 1 0 1.395052 -1.781569 0.000000 5 6 0 0.000000 1.153170 0.000000 6 8 0 -1.156150 0.309253 0.000000 7 8 0 1.156154 0.309223 0.000000 8 1 0 0.000000 1.780466 0.901384 9 1 0 0.000000 1.780466 -0.901384 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813497 8.5830324 4.4918917 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 22 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 177.3275602418 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 3.10D-03 NBF= 61 22 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 61 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 1\Reactants\dioxole_opt_1_b3lyp.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") 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=9327001. 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) = -267.110210999 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 -0.002673925 -0.000324621 0.000000000 2 6 0.002680355 -0.000329563 0.000000000 3 1 -0.000452400 -0.000229184 0.000000000 4 1 0.000454391 -0.000232967 0.000000000 5 6 -0.000003595 0.001504229 0.000000000 6 8 -0.000034985 0.000076073 0.000000000 7 8 0.000033785 0.000059747 0.000000000 8 1 -0.000001813 -0.000261856 0.000490756 9 1 -0.000001813 -0.000261856 -0.000490756 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680355 RMS 0.000815575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001998256 RMS 0.000436160 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 1 2 3 DE= -3.30D-04 DEPred=-3.25D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 8.2927D-01 2.2115D-01 Trust test= 1.02D+00 RLast= 7.37D-02 DXMaxT set to 4.93D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02034 0.02356 0.02607 0.07286 Eigenvalues --- 0.08700 0.11652 0.12009 0.13525 0.16000 Eigenvalues --- 0.22526 0.25249 0.32207 0.33962 0.34735 Eigenvalues --- 0.36251 0.37437 0.38088 0.42836 0.44224 Eigenvalues --- 0.58469 RFO step: Lambda=-1.68590515D-05 EMin= 1.05546148D-02 Quartic linear search produced a step of 0.04829. Iteration 1 RMS(Cart)= 0.00113906 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 ClnCor: largest displacement from symmetrization is 6.86D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50703 0.00200 0.00004 0.00363 0.00367 2.51070 R2 2.03882 -0.00048 0.00005 -0.00122 -0.00117 2.03765 R3 2.62362 -0.00060 -0.00024 -0.00133 -0.00157 2.62206 R4 2.03880 -0.00048 0.00005 -0.00121 -0.00116 2.03764 R5 2.62366 -0.00061 -0.00024 -0.00135 -0.00159 2.62207 R6 2.70494 -0.00013 -0.00063 -0.00057 -0.00119 2.70374 R7 2.70497 -0.00014 -0.00063 -0.00060 -0.00123 2.70375 R8 2.07525 0.00055 0.00033 0.00148 0.00181 2.07706 R9 2.07525 0.00055 0.00033 0.00148 0.00181 2.07706 A1 2.31613 -0.00013 -0.00113 -0.00096 -0.00209 2.31404 A2 1.93367 -0.00010 -0.00020 0.00030 0.00010 1.93377 A3 2.03338 0.00023 0.00133 0.00067 0.00200 2.03538 A4 2.31615 -0.00013 -0.00113 -0.00096 -0.00209 2.31406 A5 1.93367 -0.00011 -0.00019 0.00027 0.00007 1.93375 A6 2.03336 0.00023 0.00133 0.00069 0.00202 2.03538 A7 1.88050 0.00081 -0.00005 0.00314 0.00309 1.88359 A8 1.91429 -0.00022 0.00042 -0.00088 -0.00046 1.91383 A9 1.91429 -0.00022 0.00042 -0.00088 -0.00046 1.91383 A10 1.91430 -0.00022 0.00042 -0.00091 -0.00049 1.91381 A11 1.91430 -0.00022 0.00042 -0.00091 -0.00049 1.91381 A12 1.92562 0.00008 -0.00159 0.00049 -0.00110 1.92452 A13 1.83846 -0.00030 0.00022 -0.00184 -0.00162 1.83684 A14 1.83847 -0.00030 0.00022 -0.00186 -0.00164 1.83683 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.08289 -0.00009 -0.00072 -0.00026 -0.00098 -2.08386 D11 2.08289 0.00009 0.00072 0.00026 0.00098 2.08386 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08288 0.00009 0.00071 0.00028 0.00099 2.08387 D14 -2.08288 -0.00009 -0.00071 -0.00028 -0.00099 -2.08387 Item Value Threshold Converged? Maximum Force 0.001998 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.003404 0.001800 NO RMS Displacement 0.001139 0.001200 YES Predicted change in Energy=-9.141073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664252 0.983108 0.000000 2 6 0 0.664352 0.983066 0.000000 3 1 0 1.394037 1.776941 0.000000 4 1 0 -1.393873 1.777042 0.000000 5 6 0 -0.000033 -1.155819 0.000000 6 8 0 1.156933 -0.314095 0.000000 7 8 0 -1.156940 -0.314008 0.000000 8 1 0 -0.000068 -1.784159 0.901823 9 1 0 -0.000068 -1.784159 -0.901823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328604 0.000000 3 H 2.206065 1.078275 0.000000 4 H 1.078275 2.206058 2.787910 0.000000 5 C 2.239686 2.239695 3.247231 3.247224 0.000000 6 O 2.235945 1.387538 2.104435 3.298404 1.430758 7 O 1.387534 2.235957 3.298416 2.104430 1.430762 8 H 2.985330 2.985343 3.929153 3.929139 1.099135 9 H 2.985330 2.985343 3.929153 3.929139 1.099135 6 7 8 9 6 O 0.000000 7 O 2.313873 0.000000 8 H 2.076783 2.076773 0.000000 9 H 2.076783 2.076773 1.803647 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(C3H2O2),X(H2)] Deg. of freedom 14 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 0.664299 -0.987742 0.000000 2 6 0 -0.664306 -0.987749 0.000000 3 1 0 -1.393961 -1.781651 0.000000 4 1 0 1.393949 -1.781649 0.000000 5 6 0 0.000000 1.151160 0.000000 6 8 0 -1.156935 0.309393 0.000000 7 8 0 1.156938 0.309392 0.000000 8 1 0 0.000012 1.779501 0.901823 9 1 0 0.000012 1.779501 -0.901823 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975268 8.5707533 4.4927820 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 22 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 177.3465077009 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 3.12D-03 NBF= 61 22 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 61 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 1\Reactants\dioxole_opt_1_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 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=9327001. 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) = -267.110218586 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 -0.000019408 0.000102408 0.000000000 2 6 0.000016077 0.000095287 0.000000000 3 1 -0.000048389 0.000018785 0.000000000 4 1 0.000048014 0.000018704 0.000000000 5 6 -0.000002472 -0.000695556 0.000000000 6 8 -0.000160015 0.000178931 0.000000000 7 8 0.000163451 0.000181054 0.000000000 8 1 0.000001370 0.000050193 0.000031805 9 1 0.000001370 0.000050193 -0.000031805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695556 RMS 0.000153181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367523 RMS 0.000102562 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 1 2 3 4 DE= -7.59D-06 DEPred=-9.14D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-03 DXNew= 8.2927D-01 2.4794D-02 Trust test= 8.30D-01 RLast= 8.26D-03 DXMaxT set to 4.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01055 0.02035 0.02355 0.02606 0.07264 Eigenvalues --- 0.09036 0.11676 0.12032 0.12631 0.16000 Eigenvalues --- 0.22527 0.28201 0.33684 0.33962 0.35206 Eigenvalues --- 0.36256 0.37437 0.37637 0.42838 0.45221 Eigenvalues --- 0.57574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.88617482D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85568 0.14432 Iteration 1 RMS(Cart)= 0.00036298 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.34D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51070 -0.00014 -0.00053 0.00036 -0.00017 2.51053 R2 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R3 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 R4 2.03764 -0.00002 0.00017 -0.00023 -0.00007 2.03758 R5 2.62207 0.00007 0.00023 -0.00017 0.00006 2.62212 R6 2.70374 0.00013 0.00017 0.00016 0.00034 2.70408 R7 2.70375 0.00013 0.00018 0.00016 0.00034 2.70409 R8 2.07706 0.00000 -0.00026 0.00027 0.00001 2.07707 R9 2.07706 0.00000 -0.00026 0.00027 0.00001 2.07707 A1 2.31404 -0.00002 0.00030 -0.00040 -0.00010 2.31394 A2 1.93377 -0.00006 -0.00001 -0.00023 -0.00025 1.93352 A3 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A4 2.31406 -0.00002 0.00030 -0.00041 -0.00011 2.31395 A5 1.93375 -0.00005 -0.00001 -0.00022 -0.00023 1.93352 A6 2.03538 0.00008 -0.00029 0.00063 0.00033 2.03572 A7 1.88359 -0.00037 -0.00045 -0.00071 -0.00115 1.88244 A8 1.91383 0.00008 0.00007 0.00000 0.00007 1.91389 A9 1.91383 0.00008 0.00007 0.00000 0.00007 1.91389 A10 1.91381 0.00008 0.00007 0.00001 0.00008 1.91389 A11 1.91381 0.00008 0.00007 0.00001 0.00008 1.91389 A12 1.92452 0.00005 0.00016 0.00066 0.00082 1.92533 A13 1.83684 0.00024 0.00023 0.00058 0.00081 1.83765 A14 1.83683 0.00024 0.00024 0.00058 0.00082 1.83765 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.08386 0.00008 0.00014 0.00041 0.00055 -2.08332 D11 2.08386 -0.00008 -0.00014 -0.00041 -0.00055 2.08332 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08387 -0.00008 -0.00014 -0.00041 -0.00056 2.08332 D14 -2.08387 0.00008 0.00014 0.00041 0.00056 -2.08332 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-6.351103D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0783 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3875 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.0783 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.4308 -DE/DX = 0.0001 ! ! R7 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R8 R(5,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.5847 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.7966 -DE/DX = -0.0001 ! ! A3 A(4,1,7) 116.6187 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 132.5856 -DE/DX = 0.0 ! ! A5 A(1,2,6) 110.7955 -DE/DX = -0.0001 ! ! A6 A(3,2,6) 116.6189 -DE/DX = 0.0001 ! ! A7 A(6,5,7) 107.922 -DE/DX = -0.0004 ! ! A8 A(6,5,8) 109.6542 -DE/DX = 0.0001 ! ! A9 A(6,5,9) 109.6542 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 109.6531 -DE/DX = 0.0001 ! ! A11 A(7,5,9) 109.6531 -DE/DX = 0.0001 ! ! A12 A(8,5,9) 110.2667 -DE/DX = 0.0001 ! ! A13 A(2,6,5) 105.2432 -DE/DX = 0.0002 ! ! A14 A(1,7,5) 105.2427 -DE/DX = 0.0002 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) 0.0 -DE/DX = 0.0 ! ! D6 D(4,1,7,5) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(3,2,6,5) 180.0 -DE/DX = 0.0 ! ! D9 D(7,5,6,2) 0.0 -DE/DX = 0.0 ! ! D10 D(8,5,6,2) -119.3965 -DE/DX = 0.0001 ! ! D11 D(9,5,6,2) 119.3965 -DE/DX = -0.0001 ! ! D12 D(6,5,7,1) 0.0 -DE/DX = 0.0 ! ! D13 D(8,5,7,1) 119.3972 -DE/DX = -0.0001 ! ! D14 D(9,5,7,1) -119.3972 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664252 0.983108 0.000000 2 6 0 0.664352 0.983066 0.000000 3 1 0 1.394037 1.776941 0.000000 4 1 0 -1.393873 1.777042 0.000000 5 6 0 -0.000033 -1.155819 0.000000 6 8 0 1.156933 -0.314095 0.000000 7 8 0 -1.156940 -0.314008 0.000000 8 1 0 -0.000068 -1.784159 0.901823 9 1 0 -0.000068 -1.784159 -0.901823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328604 0.000000 3 H 2.206065 1.078275 0.000000 4 H 1.078275 2.206058 2.787910 0.000000 5 C 2.239686 2.239695 3.247231 3.247224 0.000000 6 O 2.235945 1.387538 2.104435 3.298404 1.430758 7 O 1.387534 2.235957 3.298416 2.104430 1.430762 8 H 2.985330 2.985343 3.929153 3.929139 1.099135 9 H 2.985330 2.985343 3.929153 3.929139 1.099135 6 7 8 9 6 O 0.000000 7 O 2.313873 0.000000 8 H 2.076783 2.076773 0.000000 9 H 2.076783 2.076773 1.803647 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(C3H2O2),X(H2)] Deg. of freedom 14 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 0.664299 -0.987742 0.000000 2 6 0 -0.664306 -0.987749 0.000000 3 1 0 -1.393961 -1.781651 0.000000 4 1 0 1.393949 -1.781649 0.000000 5 6 0 0.000000 1.151160 0.000000 6 8 0 -1.156935 0.309393 0.000000 7 8 0 1.156938 0.309392 0.000000 8 1 0 0.000012 1.779501 0.901823 9 1 0 0.000012 1.779501 -0.901823 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975268 8.5707533 4.4927820 ********************************************************************** 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 -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38942 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90601 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70178 0.70218 2 2S 0.00019 0.00022 -0.00033 0.03424 0.03498 3 2PX 0.00009 0.00013 0.00016 0.00045 -0.00009 4 2PY 0.00031 0.00018 0.00005 0.00077 0.00079 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00188 -0.00108 0.00051 -0.00463 -0.01152 7 3PX -0.00016 -0.00052 -0.00081 -0.00019 0.00287 8 3PY -0.00169 -0.00032 0.00113 -0.00008 0.00015 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00014 -0.00004 -0.00001 -0.00659 -0.00628 11 4YY 0.00012 0.00003 0.00018 -0.00652 -0.00616 12 4ZZ 0.00003 -0.00002 -0.00013 -0.00698 -0.00680 13 4XY 0.00005 0.00010 -0.00002 0.00002 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 -0.00001 -0.00009 0.70183 -0.70212 17 2S -0.00016 0.00024 -0.00033 0.03424 -0.03498 18 2PX 0.00007 -0.00014 -0.00016 -0.00045 -0.00009 19 2PY -0.00029 0.00022 0.00005 0.00077 -0.00079 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00172 -0.00132 0.00051 -0.00463 0.01152 22 3PX -0.00009 0.00053 0.00081 0.00019 0.00287 23 3PY 0.00163 -0.00055 0.00113 -0.00008 -0.00015 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00015 -0.00002 -0.00001 -0.00659 0.00628 26 4YY -0.00012 0.00005 0.00018 -0.00652 0.00616 27 4ZZ -0.00004 -0.00002 -0.00013 -0.00698 0.00680 28 4XY 0.00003 -0.00011 0.00002 -0.00002 -0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00002 0.00012 0.00008 -0.00043 0.00031 32 2S 0.00030 0.00010 0.00067 0.00120 -0.00119 33 4 H 1S -0.00001 0.00012 0.00008 -0.00043 -0.00031 34 2S -0.00028 0.00014 0.00067 0.00120 0.00119 35 5 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 36 2S 0.00002 0.00035 0.04858 -0.00047 0.00000 37 2PX 0.00042 -0.00003 0.00000 0.00000 -0.00003 38 2PY -0.00002 -0.00027 -0.00103 -0.00018 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00019 -0.00278 -0.01331 0.00274 0.00000 41 3PX -0.00121 0.00008 0.00000 0.00000 -0.00042 42 3PY 0.00006 0.00082 0.00030 -0.00180 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00003 0.00039 -0.00872 0.00005 0.00000 45 4YY 0.00001 0.00018 -0.00871 0.00030 0.00000 46 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 47 4XY -0.00020 0.00001 0.00000 0.00000 -0.00004 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S -0.65311 0.74763 -0.00006 0.00005 0.00005 51 2S -0.01691 0.01947 0.00004 0.00046 -0.00009 52 2PX -0.00061 0.00067 0.00001 0.00007 0.00003 53 2PY 0.00020 -0.00020 -0.00010 0.00004 -0.00002 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00877 0.00956 0.00105 -0.00194 -0.00059 56 3PX -0.00022 0.00035 -0.00053 -0.00107 0.00015 57 3PY 0.00024 -0.00015 0.00057 0.00030 -0.00082 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00540 -0.00622 -0.00053 0.00014 0.00014 60 4YY 0.00540 -0.00617 -0.00021 -0.00018 0.00054 61 4ZZ 0.00538 -0.00609 0.00013 0.00045 -0.00019 62 4XY 0.00002 -0.00001 -0.00025 0.00011 -0.00030 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.74762 0.65312 -0.00006 0.00005 -0.00005 66 2S 0.01937 0.01702 0.00004 0.00046 0.00009 67 2PX -0.00069 -0.00058 -0.00001 -0.00007 0.00003 68 2PY -0.00023 -0.00018 -0.00010 0.00004 0.00002 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00998 0.00829 0.00105 -0.00194 0.00059 71 3PX -0.00027 -0.00031 0.00053 0.00107 0.00015 72 3PY -0.00026 -0.00012 0.00057 0.00030 0.00082 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX -0.00618 -0.00544 -0.00053 0.00014 -0.00014 75 4YY -0.00618 -0.00539 -0.00021 -0.00018 -0.00054 76 4ZZ -0.00615 -0.00531 0.00013 0.00045 0.00019 77 4XY 0.00002 0.00000 0.00025 -0.00011 -0.00030 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00001 0.00015 -0.00014 -0.00012 0.00000 81 2S 0.00000 0.00005 0.00262 0.00011 0.00000 82 9 H 1S 0.00001 0.00015 -0.00014 -0.00012 0.00000 83 2S 0.00000 0.00005 0.00262 0.00011 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 1 1 C 1S -0.05906 0.04458 -0.13111 -0.06931 -0.09835 2 2S 0.10914 -0.08548 0.26362 0.14010 0.20417 3 2PX -0.00911 -0.04842 -0.07966 -0.16707 0.14817 4 2PY 0.07578 -0.07513 -0.00200 -0.11804 -0.00034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.03808 0.01423 0.17369 0.11070 0.17621 7 3PX 0.00249 -0.02816 -0.00845 -0.02821 0.03958 8 3PY -0.00570 0.03775 -0.01181 -0.03340 -0.02000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00124 0.00828 0.00766 0.00671 -0.00333 11 4YY 0.01164 -0.01446 -0.00524 -0.01423 0.00578 12 4ZZ -0.00944 0.00699 -0.01421 -0.00415 -0.01101 13 4XY 0.00274 -0.00763 -0.00259 -0.01235 -0.00150 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.05906 -0.04458 -0.13111 -0.06931 0.09835 17 2S 0.10914 0.08548 0.26362 0.14011 -0.20416 18 2PX 0.00911 -0.04842 0.07966 0.16707 0.14818 19 2PY 0.07578 0.07513 -0.00200 -0.11804 0.00034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.03808 -0.01423 0.17368 0.11070 -0.17621 22 3PX -0.00249 -0.02816 0.00844 0.02820 0.03959 23 3PY -0.00570 -0.03775 -0.01181 -0.03340 0.01999 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00124 -0.00828 0.00766 0.00671 0.00333 26 4YY 0.01164 0.01446 -0.00524 -0.01423 -0.00578 27 4ZZ -0.00944 -0.00699 -0.01421 -0.00415 0.01101 28 4XY -0.00274 -0.00763 0.00259 0.01235 -0.00150 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.01212 0.01367 0.07080 0.04648 -0.12715 32 2S -0.00538 -0.01506 0.01192 0.01194 -0.05179 33 4 H 1S 0.01212 -0.01367 0.07080 0.04647 0.12715 34 2S -0.00538 0.01506 0.01192 0.01194 0.05179 35 5 C 1S -0.08182 0.00000 0.11440 -0.12717 0.00000 36 2S 0.15775 0.00000 -0.24027 0.26763 0.00000 37 2PX 0.00000 -0.12566 0.00000 0.00001 -0.22060 38 2PY -0.08487 0.00000 -0.00735 0.08856 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.02768 0.00000 -0.16903 0.25061 0.00000 41 3PX 0.00000 -0.00550 0.00000 0.00000 -0.05691 42 3PY 0.01318 0.00000 -0.01337 0.03491 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00721 0.00000 -0.00401 -0.01312 0.00000 45 4YY 0.00714 0.00000 0.00784 -0.00319 0.00000 46 4ZZ -0.00992 0.00000 0.00180 0.00599 0.00000 47 4XY 0.00000 0.02465 0.00000 0.00000 0.01938 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 O 1S -0.13064 -0.15224 0.02008 0.07014 -0.02769 51 2S 0.28333 0.33491 -0.04852 -0.16608 0.06524 52 2PX 0.08796 0.06286 -0.03191 0.08965 0.05697 53 2PY -0.02428 -0.03386 -0.15755 0.11115 0.25563 54 2PZ 0.00000 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3S -0.00520 0.00000 0.00000 -0.00027 -0.00001 71 3PX -0.02492 0.00000 0.00000 0.00002 -0.00014 72 3PY 0.00000 0.00023 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00362 0.00000 0.00000 74 4XX 0.00002 0.00000 0.00000 0.00003 0.00000 75 4YY -0.00014 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00056 -0.00169 -0.00337 0.00000 0.00005 81 2S -0.00339 -0.00440 -0.01698 -0.00025 0.00033 82 9 H 1S -0.00056 -0.00169 -0.00337 0.00000 0.00005 83 2S -0.00339 -0.00440 -0.01698 -0.00025 0.00033 61 62 63 64 65 61 4ZZ 0.00056 62 4XY 0.00000 0.00166 63 4XZ 0.00000 0.00000 0.00149 64 4YZ 0.00000 0.00000 0.00000 0.00057 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 2.07541 66 2S 0.00000 0.00000 0.00000 0.00000 -0.04166 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 0.00000 0.00000 0.00000 -0.04038 71 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00043 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00060 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00038 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00002 0.00001 0.00005 0.00000 81 2S 0.00005 -0.00003 -0.00007 0.00017 0.00004 82 9 H 1S 0.00000 0.00002 0.00001 0.00005 0.00000 83 2S 0.00005 -0.00003 -0.00007 0.00017 0.00004 66 67 68 69 70 66 2S 0.50624 67 2PX 0.00000 0.65997 68 2PY 0.00000 0.00000 0.53785 69 2PZ 0.00000 0.00000 0.00000 0.83129 70 3S 0.44778 0.00000 0.00000 0.00000 0.72531 71 3PX 0.00000 0.21067 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.13901 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.29908 0.00000 74 4XX -0.00420 0.00000 0.00000 0.00000 -0.01161 75 4YY 0.00178 0.00000 0.00000 0.00000 0.00158 76 4ZZ -0.00581 0.00000 0.00000 0.00000 -0.00751 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00005 -0.00003 -0.00009 -0.00013 -0.00176 81 2S -0.00071 -0.00111 -0.00155 -0.00396 -0.00309 82 9 H 1S -0.00005 -0.00003 -0.00009 -0.00013 -0.00176 83 2S -0.00071 -0.00111 -0.00155 -0.00396 -0.00309 71 72 73 74 75 71 3PX 0.26882 72 3PY 0.00000 0.14536 73 3PZ 0.00000 0.00000 0.43289 74 4XX 0.00000 0.00000 0.00000 0.00297 75 4YY 0.00000 0.00000 0.00000 -0.00013 0.00096 76 4ZZ 0.00000 0.00000 0.00000 -0.00009 0.00003 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00056 -0.00169 -0.00337 0.00000 0.00005 81 2S -0.00339 -0.00440 -0.01698 -0.00025 0.00033 82 9 H 1S -0.00056 -0.00169 -0.00337 0.00000 0.00005 83 2S -0.00339 -0.00440 -0.01698 -0.00025 0.00033 76 77 78 79 80 76 4ZZ 0.00056 77 4XY 0.00000 0.00166 78 4XZ 0.00000 0.00000 0.00149 79 4YZ 0.00000 0.00000 0.00000 0.00057 80 8 H 1S 0.00000 0.00002 0.00001 0.00005 0.22389 81 2S 0.00005 -0.00003 -0.00007 0.00017 0.11775 82 9 H 1S 0.00000 0.00002 0.00001 0.00005 -0.00073 83 2S 0.00005 -0.00003 -0.00007 0.00017 -0.01239 81 82 83 81 2S 0.17951 82 9 H 1S -0.01239 0.22389 83 2S -0.04743 0.11775 0.17951 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.70734 3 2PX 0.77073 4 2PY 0.62357 5 2PZ 0.64676 6 3S 0.44673 7 3PX 0.16160 8 3PY 0.11215 9 3PZ 0.44323 10 4XX 0.00876 11 4YY 0.01375 12 4ZZ -0.02655 13 4XY 0.02049 14 4XZ 0.00919 15 4YZ 0.00906 16 2 C 1S 1.99164 17 2S 0.70734 18 2PX 0.77073 19 2PY 0.62356 20 2PZ 0.64676 21 3S 0.44673 22 3PX 0.16160 23 3PY 0.11215 24 3PZ 0.44323 25 4XX 0.00876 26 4YY 0.01375 27 4ZZ -0.02655 28 4XY 0.02048 29 4XZ 0.00919 30 4YZ 0.00906 31 3 H 1S 0.52711 32 2S 0.30798 33 4 H 1S 0.52711 34 2S 0.30798 35 5 C 1S 1.99192 36 2S 0.71028 37 2PX 0.52890 38 2PY 0.66454 39 2PZ 0.78820 40 3S 0.45776 41 3PX 0.09750 42 3PY 0.17376 43 3PZ 0.30554 44 4XX 0.00325 45 4YY 0.00400 46 4ZZ 0.00679 47 4XY 0.02538 48 4XZ 0.01033 49 4YZ 0.02358 50 6 O 1S 1.99237 51 2S 0.90166 52 2PX 0.95715 53 2PY 0.81651 54 2PZ 1.13825 55 3S 1.00015 56 3PX 0.56071 57 3PY 0.40190 58 3PZ 0.69321 59 4XX 0.00015 60 4YY 0.01052 61 4ZZ -0.01463 62 4XY 0.01100 63 4XZ 0.00377 64 4YZ 0.00467 65 7 O 1S 1.99237 66 2S 0.90166 67 2PX 0.95715 68 2PY 0.81651 69 2PZ 1.13825 70 3S 1.00015 71 3PX 0.56071 72 3PY 0.40190 73 3PZ 0.69321 74 4XX 0.00015 75 4YY 0.01052 76 4ZZ -0.01463 77 4XY 0.01100 78 4XZ 0.00377 79 4YZ 0.00467 80 8 H 1S 0.54037 81 2S 0.31284 82 9 H 1S 0.54037 83 2S 0.31284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815479 0.635540 -0.041709 0.372818 -0.059904 -0.044223 2 C 0.635540 4.815481 0.372818 -0.041709 -0.059905 0.249930 3 H -0.041709 0.372818 0.529373 0.000813 0.006326 -0.034932 4 H 0.372818 -0.041709 0.000813 0.529376 0.006326 0.002725 5 C -0.059904 -0.059905 0.006326 0.006326 4.648229 0.263306 6 O -0.044223 0.249930 -0.034932 0.002725 0.263306 8.165642 7 O 0.249933 -0.044222 0.002725 -0.034933 0.263300 -0.040069 8 H 0.005254 0.005254 -0.000162 -0.000162 0.362024 -0.042491 9 H 0.005254 0.005254 -0.000162 -0.000162 0.362024 -0.042491 7 8 9 1 C 0.249933 0.005254 0.005254 2 C -0.044222 0.005254 0.005254 3 H 0.002725 -0.000162 -0.000162 4 H -0.034933 -0.000162 -0.000162 5 C 0.263300 0.362024 0.362024 6 O -0.040069 -0.042491 -0.042491 7 O 8.165643 -0.042492 -0.042492 8 H -0.042492 0.638918 -0.072934 9 H -0.042492 -0.072934 0.638918 Mulliken charges: 1 1 C 0.061558 2 C 0.061559 3 H 0.164911 4 H 0.164909 5 C 0.208273 6 O -0.477397 7 O -0.477395 8 H 0.146791 9 H 0.146791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226467 2 C 0.226470 5 C 0.501855 6 O -0.477397 7 O -0.477395 Electronic spatial extent (au): = 298.1003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5849 Z= 0.0000 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9153 YY= -23.1249 ZZ= -29.4399 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0886 YY= 4.7018 ZZ= -1.6132 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 1.5826 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.3306 XXZ= 0.0000 XZZ= 0.0000 YZZ= 3.4844 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9852 YYYY= -167.5169 ZZZZ= -33.6552 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.2363 XXZZ= -32.2129 YYZZ= -36.6948 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.773465077009D+02 E-N=-9.797046438680D+02 KE= 2.647843076954D+02 Symmetry A' KE= 2.511091561812D+02 Symmetry A" KE= 1.367515151424D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026823 2 O -19.176721 29.026992 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107626 2.295342 7 O -1.013732 2.786321 8 O -0.770243 1.766523 9 O -0.649675 1.924988 10 O -0.614698 1.770094 11 O -0.538740 1.341622 12 O -0.501862 1.253866 13 O -0.451662 1.616613 14 O -0.443384 1.787928 15 O -0.389208 2.026140 16 O -0.357472 2.535430 17 O -0.353814 1.352001 18 O -0.347466 2.236402 19 O -0.191976 1.995307 20 V 0.042419 1.664939 21 V 0.112055 1.840110 22 V 0.118616 1.008534 23 V 0.129507 1.348567 24 V 0.143846 1.909461 25 V 0.165972 1.422622 26 V 0.167023 1.107922 27 V 0.190029 2.555734 28 V 0.327813 1.716741 29 V 0.391419 2.440680 30 V 0.483861 1.792972 31 V 0.518110 1.930682 32 V 0.526154 2.582192 33 V 0.546606 2.673569 34 V 0.585893 1.861138 35 V 0.605872 2.605322 36 V 0.622588 2.152748 37 V 0.670711 2.040778 38 V 0.730504 2.069405 39 V 0.813401 2.645864 40 V 0.813470 2.558832 41 V 0.829087 2.799633 42 V 0.868553 2.450712 43 V 0.899616 2.675308 44 V 0.970042 3.538365 45 V 1.000432 2.407170 46 V 1.032085 2.468180 47 V 1.058352 2.711878 48 V 1.064793 3.192329 49 V 1.137061 2.683807 50 V 1.212421 2.708584 51 V 1.344269 3.220578 52 V 1.389424 2.541241 53 V 1.401979 2.492498 54 V 1.456335 2.705911 55 V 1.511590 2.854727 56 V 1.575884 2.707608 57 V 1.694894 2.857712 58 V 1.704700 2.715779 59 V 1.892674 3.538113 60 V 1.908060 3.769508 61 V 1.935330 3.487310 62 V 1.973124 3.349174 63 V 1.981750 3.725556 64 V 2.041032 3.725993 65 V 2.185633 3.700334 66 V 2.202677 3.900804 67 V 2.212772 3.449348 68 V 2.219680 3.422863 69 V 2.368026 3.618267 70 V 2.426290 3.728118 71 V 2.547934 4.371565 72 V 2.550060 3.799375 73 V 2.673934 4.398910 74 V 2.730934 4.887187 75 V 2.736045 4.359416 76 V 2.857940 4.565463 77 V 2.906014 4.700548 78 V 3.104386 4.803464 79 V 3.928346 10.624488 80 V 4.016957 11.007288 81 V 4.148086 10.351240 82 V 4.294239 10.115831 83 V 4.342262 10.010256 Total kinetic energy from orbitals= 2.647843076954D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C3H4O2|JD2615|19-M ar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine gfprint pop=full||Title Card Required||0,1|C,-0.6642522616,0. 9831079128,0.|C,0.6643520556,0.9830659392,0.|H,1.394036638,1.776941041 6,0.|H,-1.3938734649,1.7770417285,0.|C,-0.000032782,-1.1558186647,0.|O ,1.1569331973,-0.3140946743,0.|O,-1.1569400815,-0.3140076456,0.|H,-0.0 000678205,-1.7841591588,0.9018233023|H,-0.0000678205,-1.7841591588,-0. 9018233023||Version=EM64W-G09RevD.01|State=1-A'|HF=-267.1102186|RMSD=6 .395e-009|RMSF=1.532e-004|Dipole=0.0000089,0.2301215,0.|Quadrupole=-2. 2962948,3.4956617,-1.1993669,0.0002707,0.,0.|PG=CS [SG(C3H2O2),X(H2)]| |@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. 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 Mon Mar 19 17:47:44 2018. 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=1,24=100,25=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=3,18=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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 1\Reactants\dioxole_opt_1_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6642522616,0.9831079128,0. C,0,0.6643520556,0.9830659392,0. H,0,1.394036638,1.7769410416,0. H,0,-1.3938734649,1.7770417285,0. C,0,-0.000032782,-1.1558186647,0. O,0,1.1569331973,-0.3140946743,0. O,0,-1.1569400815,-0.3140076456,0. H,0,-0.0000678205,-1.7841591588,0.9018233023 H,0,-0.0000678205,-1.7841591588,-0.9018233023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0783 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0783 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3875 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4308 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4308 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0991 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 132.5847 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.7966 calculate D2E/DX2 analytically ! ! A3 A(4,1,7) 116.6187 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 132.5856 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 110.7955 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 116.6189 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 107.922 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.6542 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 109.6542 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.6531 calculate D2E/DX2 analytically ! ! A11 A(7,5,9) 109.6531 calculate D2E/DX2 analytically ! ! A12 A(8,5,9) 110.2667 calculate D2E/DX2 analytically ! ! A13 A(2,6,5) 105.2432 calculate D2E/DX2 analytically ! ! A14 A(1,7,5) 105.2427 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,7,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,2,6,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(7,5,6,2) 0.0 calculate D2E/DX2 analytically ! ! D10 D(8,5,6,2) -119.3965 calculate D2E/DX2 analytically ! ! D11 D(9,5,6,2) 119.3965 calculate D2E/DX2 analytically ! ! D12 D(6,5,7,1) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,5,7,1) 119.3972 calculate D2E/DX2 analytically ! ! D14 D(9,5,7,1) -119.3972 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 -0.664252 0.983108 0.000000 2 6 0 0.664352 0.983066 0.000000 3 1 0 1.394037 1.776941 0.000000 4 1 0 -1.393873 1.777042 0.000000 5 6 0 -0.000033 -1.155819 0.000000 6 8 0 1.156933 -0.314095 0.000000 7 8 0 -1.156940 -0.314008 0.000000 8 1 0 -0.000068 -1.784159 0.901823 9 1 0 -0.000068 -1.784159 -0.901823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328604 0.000000 3 H 2.206065 1.078275 0.000000 4 H 1.078275 2.206058 2.787910 0.000000 5 C 2.239686 2.239695 3.247231 3.247224 0.000000 6 O 2.235945 1.387538 2.104435 3.298404 1.430758 7 O 1.387534 2.235957 3.298416 2.104430 1.430762 8 H 2.985330 2.985343 3.929153 3.929139 1.099135 9 H 2.985330 2.985343 3.929153 3.929139 1.099135 6 7 8 9 6 O 0.000000 7 O 2.313873 0.000000 8 H 2.076783 2.076773 0.000000 9 H 2.076783 2.076773 1.803647 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(C3H2O2),X(H2)] Deg. of freedom 14 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 0.664299 -0.987742 0.000000 2 6 0 -0.664306 -0.987749 0.000000 3 1 0 -1.393961 -1.781651 0.000000 4 1 0 1.393949 -1.781649 0.000000 5 6 0 0.000000 1.151160 0.000000 6 8 0 -1.156935 0.309393 0.000000 7 8 0 1.156938 0.309392 0.000000 8 1 0 0.000012 1.779501 0.901823 9 1 0 0.000012 1.779501 -0.901823 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975268 8.5707533 4.4927820 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.255342619608 -1.866561507037 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.255342619608 -1.866561507037 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.255342619608 -1.866561507037 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.255342619608 -1.866561507037 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.255355680026 -1.866575182672 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.255355680026 -1.866575182672 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.255355680026 -1.866575182672 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.255355680026 -1.866575182672 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.634204136763 -3.366832782386 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.634204136763 -3.366832782386 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 2.634182444259 -3.366827916211 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 2.634182444259 -3.366827916211 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 0.000000000000 2.175377448828 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 0.000000000000 2.175377448828 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 0.000000000000 2.175377448828 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 0.000000000000 2.175377448828 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -2.186289928799 0.584668647827 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 -2.186289928799 0.584668647827 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 -2.186289928799 0.584668647827 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -2.186289928799 0.584668647827 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 2.186296877356 0.584666144548 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 22 SP 3 bf 66 - 69 2.186296877356 0.584666144548 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 23 SP 1 bf 70 - 73 2.186296877356 0.584666144548 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 2.186296877356 0.584666144548 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.000022233279 3.362768902440 1.704199061583 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.000022233279 3.362768902440 1.704199061583 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 0.000022233279 3.362768902440 -1.704199061583 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 0.000022233279 3.362768902440 -1.704199061583 0.1612777588D+00 0.1000000000D+01 There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 22 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 177.3465077009 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 3.12D-03 NBF= 61 22 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 61 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 1\Reactants\dioxole_opt_1_b3lyp.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=9327001. 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) = -267.110218586 A.U. after 1 cycles NFock= 1 Conv=0.82D-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=9290405. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 4.50D-15 3.70D-09 XBig12= 4.62D+01 5.48D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.50D-15 3.70D-09 XBig12= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.50D-15 3.70D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.50D-15 3.70D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.50D-15 3.70D-09 XBig12= 4.76D-07 1.64D-04. 20 vectors produced by pass 5 Test12= 4.50D-15 3.70D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.50D-15 3.70D-09 XBig12= 2.79D-13 1.12D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 158 with 27 vectors. Isotropic polarizability for W= 0.000000 33.29 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 -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11206 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38942 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90601 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00001 -0.00001 -0.00009 0.70193 -0.70202 2 2S 0.00021 0.00020 -0.00033 0.03425 -0.03497 3 2PX 0.00010 0.00013 0.00016 0.00045 0.00009 4 2PY 0.00033 0.00015 0.00005 0.00077 -0.00079 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00197 -0.00091 0.00051 -0.00463 0.01152 7 3PX -0.00021 -0.00050 -0.00081 -0.00019 -0.00287 8 3PY -0.00171 -0.00018 0.00113 -0.00008 -0.00015 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00014 -0.00005 -0.00001 -0.00659 0.00628 11 4YY 0.00012 0.00002 0.00018 -0.00652 0.00616 12 4ZZ 0.00003 -0.00002 -0.00013 -0.00698 0.00680 13 4XY 0.00006 0.00010 -0.00002 0.00002 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 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-0.00056 -0.00169 -0.00337 0.00000 0.00005 83 2S -0.00339 -0.00440 -0.01698 -0.00025 0.00033 76 77 78 79 80 76 4ZZ 0.00056 77 4XY 0.00000 0.00166 78 4XZ 0.00000 0.00000 0.00149 79 4YZ 0.00000 0.00000 0.00000 0.00057 80 8 H 1S 0.00000 0.00002 0.00001 0.00005 0.22389 81 2S 0.00005 -0.00003 -0.00007 0.00017 0.11775 82 9 H 1S 0.00000 0.00002 0.00001 0.00005 -0.00073 83 2S 0.00005 -0.00003 -0.00007 0.00017 -0.01239 81 82 83 81 2S 0.17951 82 9 H 1S -0.01239 0.22389 83 2S -0.04743 0.11775 0.17951 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.70734 3 2PX 0.77073 4 2PY 0.62357 5 2PZ 0.64676 6 3S 0.44673 7 3PX 0.16160 8 3PY 0.11215 9 3PZ 0.44323 10 4XX 0.00876 11 4YY 0.01375 12 4ZZ -0.02655 13 4XY 0.02049 14 4XZ 0.00919 15 4YZ 0.00906 16 2 C 1S 1.99164 17 2S 0.70734 18 2PX 0.77073 19 2PY 0.62356 20 2PZ 0.64676 21 3S 0.44673 22 3PX 0.16160 23 3PY 0.11215 24 3PZ 0.44323 25 4XX 0.00876 26 4YY 0.01375 27 4ZZ -0.02655 28 4XY 0.02048 29 4XZ 0.00919 30 4YZ 0.00906 31 3 H 1S 0.52711 32 2S 0.30798 33 4 H 1S 0.52711 34 2S 0.30798 35 5 C 1S 1.99192 36 2S 0.71028 37 2PX 0.52890 38 2PY 0.66454 39 2PZ 0.78820 40 3S 0.45776 41 3PX 0.09750 42 3PY 0.17376 43 3PZ 0.30554 44 4XX 0.00325 45 4YY 0.00400 46 4ZZ 0.00679 47 4XY 0.02538 48 4XZ 0.01033 49 4YZ 0.02358 50 6 O 1S 1.99237 51 2S 0.90166 52 2PX 0.95715 53 2PY 0.81651 54 2PZ 1.13825 55 3S 1.00015 56 3PX 0.56071 57 3PY 0.40190 58 3PZ 0.69321 59 4XX 0.00015 60 4YY 0.01052 61 4ZZ -0.01463 62 4XY 0.01100 63 4XZ 0.00377 64 4YZ 0.00467 65 7 O 1S 1.99237 66 2S 0.90166 67 2PX 0.95715 68 2PY 0.81651 69 2PZ 1.13825 70 3S 1.00015 71 3PX 0.56071 72 3PY 0.40190 73 3PZ 0.69321 74 4XX 0.00015 75 4YY 0.01052 76 4ZZ -0.01463 77 4XY 0.01100 78 4XZ 0.00377 79 4YZ 0.00467 80 8 H 1S 0.54037 81 2S 0.31284 82 9 H 1S 0.54037 83 2S 0.31284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815480 0.635540 -0.041709 0.372818 -0.059904 -0.044223 2 C 0.635540 4.815480 0.372818 -0.041709 -0.059905 0.249931 3 H -0.041709 0.372818 0.529373 0.000813 0.006326 -0.034932 4 H 0.372818 -0.041709 0.000813 0.529376 0.006326 0.002725 5 C -0.059904 -0.059905 0.006326 0.006326 4.648229 0.263306 6 O -0.044223 0.249931 -0.034932 0.002725 0.263306 8.165641 7 O 0.249933 -0.044221 0.002725 -0.034933 0.263300 -0.040069 8 H 0.005254 0.005254 -0.000162 -0.000162 0.362025 -0.042491 9 H 0.005254 0.005254 -0.000162 -0.000162 0.362025 -0.042491 7 8 9 1 C 0.249933 0.005254 0.005254 2 C -0.044221 0.005254 0.005254 3 H 0.002725 -0.000162 -0.000162 4 H -0.034933 -0.000162 -0.000162 5 C 0.263300 0.362025 0.362025 6 O -0.040069 -0.042491 -0.042491 7 O 8.165644 -0.042492 -0.042492 8 H -0.042492 0.638918 -0.072934 9 H -0.042492 -0.072934 0.638918 Mulliken charges: 1 1 C 0.061557 2 C 0.061560 3 H 0.164911 4 H 0.164909 5 C 0.208273 6 O -0.477396 7 O -0.477396 8 H 0.146791 9 H 0.146791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226466 2 C 0.226470 5 C 0.501856 6 O -0.477396 7 O -0.477396 APT charges: 1 1 C 0.240982 2 C 0.240971 3 H 0.082682 4 H 0.082678 5 C 0.778160 6 O -0.631732 7 O -0.631731 8 H -0.081004 9 H -0.081004 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323659 2 C 0.323652 5 C 0.616152 6 O -0.631732 7 O -0.631731 Electronic spatial extent (au): = 298.1003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5849 Z= 0.0000 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9153 YY= -23.1249 ZZ= -29.4399 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0886 YY= 4.7018 ZZ= -1.6132 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 1.5826 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.3306 XXZ= 0.0000 XZZ= 0.0000 YZZ= 3.4844 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9852 YYYY= -167.5169 ZZZZ= -33.6552 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.2363 XXZZ= -32.2129 YYZZ= -36.6948 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.773465077009D+02 E-N=-9.797046447753D+02 KE= 2.647843081101D+02 Symmetry A' KE= 2.511091565170D+02 Symmetry A" KE= 1.367515159320D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026827 2 O -19.176721 29.026989 3 O -10.293185 15.888617 4 O -10.234369 15.873613 5 O -10.233458 15.887531 6 O -1.107626 2.295342 7 O -1.013732 2.786321 8 O -0.770243 1.766523 9 O -0.649675 1.924988 10 O -0.614698 1.770094 11 O -0.538740 1.341622 12 O -0.501862 1.253866 13 O -0.451662 1.616613 14 O -0.443384 1.787928 15 O -0.389208 2.026140 16 O -0.357472 2.535430 17 O -0.353814 1.352001 18 O -0.347466 2.236402 19 O -0.191976 1.995307 20 V 0.042419 1.664940 21 V 0.112055 1.840109 22 V 0.118616 1.008534 23 V 0.129507 1.348567 24 V 0.143845 1.909461 25 V 0.165972 1.422623 26 V 0.167023 1.107922 27 V 0.190029 2.555734 28 V 0.327813 1.716741 29 V 0.391419 2.440680 30 V 0.483861 1.792971 31 V 0.518110 1.930682 32 V 0.526154 2.582192 33 V 0.546606 2.673569 34 V 0.585893 1.861138 35 V 0.605872 2.605322 36 V 0.622588 2.152748 37 V 0.670711 2.040778 38 V 0.730504 2.069405 39 V 0.813401 2.645864 40 V 0.813470 2.558832 41 V 0.829087 2.799633 42 V 0.868553 2.450712 43 V 0.899616 2.675308 44 V 0.970042 3.538365 45 V 1.000432 2.407170 46 V 1.032084 2.468180 47 V 1.058352 2.711878 48 V 1.064793 3.192329 49 V 1.137061 2.683807 50 V 1.212421 2.708584 51 V 1.344269 3.220578 52 V 1.389424 2.541241 53 V 1.401979 2.492498 54 V 1.456335 2.705911 55 V 1.511590 2.854727 56 V 1.575884 2.707608 57 V 1.694894 2.857712 58 V 1.704700 2.715779 59 V 1.892674 3.538113 60 V 1.908060 3.769507 61 V 1.935330 3.487310 62 V 1.973124 3.349174 63 V 1.981750 3.725556 64 V 2.041032 3.725993 65 V 2.185633 3.700334 66 V 2.202677 3.900804 67 V 2.212772 3.449348 68 V 2.219680 3.422863 69 V 2.368026 3.618267 70 V 2.426290 3.728118 71 V 2.547934 4.371565 72 V 2.550060 3.799375 73 V 2.673934 4.398910 74 V 2.730934 4.887187 75 V 2.736045 4.359416 76 V 2.857940 4.565463 77 V 2.906014 4.700548 78 V 3.104386 4.803464 79 V 3.928346 10.624488 80 V 4.016957 11.007288 81 V 4.148086 10.351240 82 V 4.294239 10.115831 83 V 4.342262 10.010256 Total kinetic energy from orbitals= 2.647843081101D+02 Exact polarizability: 37.588 0.000 40.348 0.000 0.000 21.920 Approx polarizability: 68.670 0.000 51.772 0.000 0.000 30.047 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 --- -110.4746 -15.3872 -1.4611 -0.0012 -0.0012 -0.0010 Low frequencies --- 10.4202 514.6144 712.6043 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.9426009 5.2548428 24.0033161 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 -- -110.4608 514.6144 712.6043 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3512 0.0000 55.1215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 2 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 3 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 -0.70 4 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 -0.70 5 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 6 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.02 7 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 8 1 0.00 -0.40 0.48 0.08 0.00 0.00 0.00 -0.02 -0.01 9 1 0.00 0.40 0.48 -0.08 0.00 0.00 0.00 0.02 -0.01 4 5 6 A' A" A' Frequencies -- 726.1064 777.3075 888.3134 Red. masses -- 8.1049 1.2511 9.0507 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7429 0.0000 9.2200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.17 0.00 0.00 0.00 0.10 0.34 -0.22 0.00 2 6 0.02 -0.17 0.00 0.00 0.00 -0.10 0.34 0.22 0.00 3 1 -0.35 0.18 0.00 0.00 0.00 0.70 0.31 0.28 0.00 4 1 0.35 0.18 0.00 0.00 0.00 -0.70 0.31 -0.28 0.00 5 6 0.00 0.21 0.00 0.00 0.00 0.00 -0.32 0.00 0.00 6 8 0.45 0.01 0.00 0.00 0.00 -0.01 -0.16 0.29 0.00 7 8 -0.45 0.01 0.00 0.00 0.00 0.01 -0.16 -0.29 0.00 8 1 0.00 0.31 -0.02 -0.01 0.00 0.00 0.05 0.00 0.00 9 1 0.00 0.31 0.02 0.01 0.00 0.00 0.05 0.00 0.00 7 8 9 A' A' A' Frequencies -- 943.5013 1014.5080 1018.8778 Red. masses -- 3.3714 5.5102 5.6540 Frc consts -- 1.7683 3.3414 3.4582 IR Inten -- 105.1347 11.5141 8.7417 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.00 -0.04 0.35 0.00 0.01 -0.24 0.00 2 6 0.04 -0.06 0.00 -0.04 -0.35 0.00 -0.01 -0.24 0.00 3 1 0.35 -0.35 0.00 0.12 -0.49 0.00 0.03 -0.29 0.00 4 1 0.35 0.35 0.00 0.12 0.49 0.00 -0.03 -0.30 0.00 5 6 0.31 0.00 0.00 -0.20 0.00 0.00 0.00 0.49 0.00 6 8 -0.20 0.01 0.00 0.08 0.20 0.00 -0.16 -0.02 0.00 7 8 -0.20 -0.01 0.00 0.08 -0.20 0.00 0.16 -0.02 0.00 8 1 0.40 0.00 0.00 0.24 0.00 0.00 0.00 0.46 0.01 9 1 0.40 0.00 0.00 0.24 0.00 0.00 0.00 0.46 -0.01 10 11 12 A' A" A" Frequencies -- 1130.7466 1153.4007 1204.0806 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8862 IR Inten -- 34.9321 10.8208 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.58 -0.36 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 4 1 -0.58 -0.36 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 5 6 0.00 0.08 0.00 0.00 0.00 0.19 0.00 0.00 0.00 6 8 0.05 -0.09 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 7 8 -0.05 -0.09 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 8 1 0.00 0.07 0.01 0.00 0.65 -0.25 -0.71 0.00 0.00 9 1 0.00 0.07 -0.01 0.00 -0.65 -0.25 0.71 0.00 0.00 13 14 15 A' A' A' Frequencies -- 1212.9367 1312.9074 1471.5165 Red. masses -- 2.4572 1.2790 1.3740 Frc consts -- 2.1299 1.2989 1.7530 IR Inten -- 184.7041 2.1017 9.0086 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.00 0.06 0.08 0.00 0.04 0.06 0.00 2 6 -0.01 0.12 0.00 0.06 -0.08 0.00 0.04 -0.06 0.00 3 1 -0.42 0.51 0.00 -0.47 0.41 0.00 -0.17 0.12 0.00 4 1 0.42 0.51 0.00 -0.47 -0.41 0.00 -0.17 -0.12 0.00 5 6 0.00 0.13 0.00 0.00 0.00 0.00 0.12 0.00 0.00 6 8 -0.02 -0.18 0.00 -0.03 -0.02 0.00 -0.02 0.05 0.00 7 8 0.02 -0.18 0.00 -0.03 0.02 0.00 -0.02 -0.05 0.00 8 1 0.00 0.08 0.02 0.31 0.00 0.00 -0.67 0.00 0.00 9 1 0.00 0.08 -0.02 0.31 0.00 0.00 -0.67 0.00 0.00 16 17 18 A' A' A' Frequencies -- 1580.4856 1710.9956 3015.4287 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1935 5.6408 IR Inten -- 9.6754 33.6414 103.5413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.46 0.07 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.46 0.07 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.04 -0.52 0.00 0.00 0.01 0.00 4 1 0.00 0.01 0.00 -0.04 -0.52 0.00 0.00 0.01 0.00 5 6 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 6 8 -0.01 -0.01 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 7 8 0.01 -0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 8 1 0.00 0.57 -0.42 0.00 0.03 0.01 0.00 0.38 0.60 9 1 0.00 0.57 0.42 0.00 0.03 -0.01 0.00 0.38 -0.60 19 20 21 A" A' A' Frequencies -- 3051.9143 3302.3263 3327.8389 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9933 7.2632 IR Inten -- 82.5846 1.6365 1.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.00 0.05 -0.05 0.00 2 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 3 1 0.00 0.00 0.00 0.48 0.52 0.00 0.48 0.51 0.00 4 1 0.00 0.00 0.00 0.48 -0.52 0.00 -0.48 0.51 0.00 5 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.40 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.40 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83628 210.56973 401.69792 X 1.00000 -0.00009 0.00000 Y 0.00009 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89753 8.57075 4.49278 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.0 (Joules/Mol) 42.98781 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.41 1025.28 1044.70 1118.37 1278.08 (Kelvin) 1357.49 1459.65 1465.94 1626.89 1659.48 1732.40 1745.14 1888.98 2117.18 2273.96 2461.74 4338.52 4391.02 4751.30 4788.01 Zero-point correction= 0.068505 (Hartree/Particle) Thermal correction to Energy= 0.072115 Thermal correction to Enthalpy= 0.073059 Thermal correction to Gibbs Free Energy= 0.042086 Sum of electronic and zero-point Energies= -267.041713 Sum of electronic and thermal Energies= -267.038104 Sum of electronic and thermal Enthalpies= -267.037160 Sum of electronic and thermal Free Energies= -267.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.253 12.339 65.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.354 Vibrational 43.475 6.377 2.093 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.438194D-19 -19.358333 -44.574210 Total V=0 0.141877D+13 12.151913 27.980813 Vib (Bot) 0.389004D-31 -31.410045 -72.324302 Vib (Bot) 1 0.315206D+00 -0.501406 -1.154529 Vib (V=0) 0.125951D+01 0.100201 0.230720 Vib (V=0) 1 0.109106D+01 0.037850 0.087152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468886D+05 4.671067 10.755529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019331 0.000102555 0.000000000 2 6 0.000016210 0.000095148 0.000000000 3 1 -0.000048436 0.000018767 0.000000000 4 1 0.000047959 0.000018739 0.000000000 5 6 -0.000002333 -0.000695585 0.000000000 6 8 -0.000160115 0.000179059 0.000000000 7 8 0.000163362 0.000180902 0.000000000 8 1 0.000001343 0.000050207 0.000031794 9 1 0.000001343 0.000050207 -0.000031794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695585 RMS 0.000153186 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367521 RMS 0.000102563 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 --- -0.00139 0.01119 0.02165 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12168 Eigenvalues --- 0.20551 0.26112 0.26610 0.29717 0.31850 Eigenvalues --- 0.34472 0.38261 0.38530 0.39284 0.42939 Eigenvalues --- 0.59311 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D9 D12 D10 D11 D13 1 -0.36933 0.36933 -0.36917 -0.36917 0.36916 D14 D7 D5 D8 D6 1 0.36916 0.23243 -0.23243 0.18189 -0.18189 Angle between quadratic step and forces= 32.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035366 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.53D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R2 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R3 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R4 2.03764 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R5 2.62207 0.00007 0.00000 -0.00004 -0.00004 2.62203 R6 2.70374 0.00013 0.00000 0.00047 0.00047 2.70421 R7 2.70375 0.00013 0.00000 0.00046 0.00046 2.70421 R8 2.07706 0.00000 0.00000 -0.00009 -0.00009 2.07697 R9 2.07706 0.00000 0.00000 -0.00009 -0.00009 2.07697 A1 2.31404 -0.00002 0.00000 -0.00018 -0.00018 2.31386 A2 1.93377 -0.00006 0.00000 -0.00020 -0.00020 1.93357 A3 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A4 2.31406 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A5 1.93375 -0.00005 0.00000 -0.00018 -0.00018 1.93357 A6 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A7 1.88359 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A8 1.91383 0.00008 0.00000 0.00002 0.00002 1.91384 A9 1.91383 0.00008 0.00000 0.00002 0.00002 1.91384 A10 1.91381 0.00008 0.00000 0.00004 0.00003 1.91384 A11 1.91381 0.00008 0.00000 0.00004 0.00003 1.91384 A12 1.92452 0.00005 0.00000 0.00102 0.00102 1.92553 A13 1.83684 0.00024 0.00000 0.00076 0.00076 1.83761 A14 1.83683 0.00024 0.00000 0.00077 0.00077 1.83761 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.08386 0.00008 0.00000 0.00064 0.00064 -2.08322 D11 2.08386 -0.00008 0.00000 -0.00064 -0.00064 2.08322 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08387 -0.00008 0.00000 -0.00065 -0.00065 2.08322 D14 -2.08387 0.00008 0.00000 0.00065 0.00065 -2.08322 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001349 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-6.518062D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0783 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3875 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.0783 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.4308 -DE/DX = 0.0001 ! ! R7 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R8 R(5,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,4) 132.5847 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.7966 -DE/DX = -0.0001 ! ! A3 A(4,1,7) 116.6187 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 132.5856 -DE/DX = 0.0 ! ! A5 A(1,2,6) 110.7955 -DE/DX = -0.0001 ! ! A6 A(3,2,6) 116.6189 -DE/DX = 0.0001 ! ! A7 A(6,5,7) 107.922 -DE/DX = -0.0004 ! ! A8 A(6,5,8) 109.6542 -DE/DX = 0.0001 ! ! A9 A(6,5,9) 109.6542 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 109.6531 -DE/DX = 0.0001 ! ! A11 A(7,5,9) 109.6531 -DE/DX = 0.0001 ! ! A12 A(8,5,9) 110.2667 -DE/DX = 0.0001 ! ! A13 A(2,6,5) 105.2432 -DE/DX = 0.0002 ! ! A14 A(1,7,5) 105.2427 -DE/DX = 0.0002 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) 0.0 -DE/DX = 0.0 ! ! D6 D(4,1,7,5) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(3,2,6,5) 180.0 -DE/DX = 0.0 ! ! D9 D(7,5,6,2) 0.0 -DE/DX = 0.0 ! ! D10 D(8,5,6,2) -119.3965 -DE/DX = 0.0001 ! ! D11 D(9,5,6,2) 119.3965 -DE/DX = -0.0001 ! ! D12 D(6,5,7,1) 0.0 -DE/DX = 0.0 ! ! D13 D(8,5,7,1) 119.3972 -DE/DX = -0.0001 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 17:49:33 2018.