Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7912. 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 21-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_1_3dioxo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 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=101,11=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=101,11=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 -1.18864 0.67327 -1.40314 H -0.73422 1.45046 -1.97641 C -1.18781 -0.6722 -1.40316 H -0.73208 -1.44877 -1.97626 O -2.00132 -1.16686 -0.37207 O -2.00263 1.16688 -0.37191 C -2.50681 -0.00032 0.34259 H -2.07514 -0.00012 1.35261 H -3.60141 -0.00095 0.27349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0673 estimate D2E/DX2 ! ! R2 R(1,3) 1.3455 estimate D2E/DX2 ! ! R3 R(1,6) 1.4034 estimate D2E/DX2 ! ! R4 R(3,4) 1.0673 estimate D2E/DX2 ! ! R5 R(3,5) 1.4034 estimate D2E/DX2 ! ! R6 R(5,7) 1.4585 estimate D2E/DX2 ! ! R7 R(6,7) 1.4584 estimate D2E/DX2 ! ! R8 R(7,8) 1.0984 estimate D2E/DX2 ! ! R9 R(7,9) 1.0968 estimate D2E/DX2 ! ! A1 A(2,1,3) 136.7103 estimate D2E/DX2 ! ! A2 A(2,1,6) 112.6743 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.6152 estimate D2E/DX2 ! ! A4 A(1,3,4) 136.7074 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.6149 estimate D2E/DX2 ! ! A6 A(4,3,5) 112.6775 estimate D2E/DX2 ! ! A7 A(3,5,7) 106.2004 estimate D2E/DX2 ! ! A8 A(1,6,7) 106.2004 estimate D2E/DX2 ! ! A9 A(5,7,6) 106.2749 estimate D2E/DX2 ! ! A10 A(5,7,8) 108.3313 estimate D2E/DX2 ! ! A11 A(5,7,9) 108.3353 estimate D2E/DX2 ! ! A12 A(6,7,8) 108.3296 estimate D2E/DX2 ! ! A13 A(6,7,9) 108.3371 estimate D2E/DX2 ! ! A14 A(8,7,9) 116.7537 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0301 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.8505 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.8127 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0078 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -177.9916 estimate D2E/DX2 ! ! D6 D(3,1,6,7) 1.8915 estimate D2E/DX2 ! ! D7 D(1,3,5,7) -1.9037 estimate D2E/DX2 ! ! D8 D(4,3,5,7) 177.9629 estimate D2E/DX2 ! ! D9 D(3,5,7,6) 2.9637 estimate D2E/DX2 ! ! D10 D(3,5,7,8) -113.2585 estimate D2E/DX2 ! ! D11 D(3,5,7,9) 119.1964 estimate D2E/DX2 ! ! D12 D(1,6,7,5) -2.9593 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 113.264 estimate D2E/DX2 ! ! D14 D(1,6,7,9) -119.1908 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 -1.188644 0.673266 -1.403135 2 1 0 -0.734217 1.450460 -1.976407 3 6 0 -1.187805 -0.672198 -1.403162 4 1 0 -0.732080 -1.448770 -1.976262 5 8 0 -2.001316 -1.166856 -0.372069 6 8 0 -2.002634 1.166878 -0.371908 7 6 0 -2.506812 -0.000316 0.342588 8 1 0 -2.075137 -0.000121 1.352606 9 1 0 -3.601408 -0.000948 0.273489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067322 0.000000 3 C 1.345464 2.245001 0.000000 4 H 2.244986 2.899231 1.067330 0.000000 5 O 2.260438 3.321112 1.403438 2.064914 0.000000 6 O 1.403446 2.064877 2.260449 3.321125 2.333734 7 C 2.288849 3.259537 2.288853 3.259564 1.458450 8 H 2.972108 3.870992 2.972087 3.870885 2.083560 9 H 3.014476 3.922933 3.014501 3.923087 2.082398 6 7 8 9 6 O 0.000000 7 C 1.458438 0.000000 8 H 2.083529 1.098399 0.000000 9 H 2.082410 1.096775 1.869224 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005304 0.672787 0.003998 2 1 0 1.736987 1.449730 0.017244 3 6 0 1.005384 -0.672677 0.004044 4 1 0 1.737197 -1.449501 0.017728 5 8 0 -0.308002 -1.166885 -0.016335 6 8 0 -0.308147 1.166849 -0.016237 7 6 0 -1.182374 -0.000066 0.016579 8 1 0 -1.722670 -0.000120 0.972905 9 1 0 -1.792206 -0.000084 -0.895025 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6904325 8.3633413 4.3933174 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.899749968583 1.271383774738 0.007555296777 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 1.899749968583 1.271383774738 0.007555296777 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 1.899749968583 1.271383774738 0.007555296777 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.899749968583 1.271383774738 0.007555296777 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.282430167053 2.739592681532 0.032587086254 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.282430167053 2.739592681532 0.032587086254 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 3.282430167053 2.739592681532 0.032587086254 0.1100000000D+01 0.1000000000D+01 Atom C3 Shell 8 S 6 bf 21 - 21 1.899900304853 -1.271175195843 0.007641979976 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 C3 Shell 9 SP 3 bf 22 - 25 1.899900304853 -1.271175195843 0.007641979976 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 C3 Shell 10 SP 1 bf 26 - 29 1.899900304853 -1.271175195843 0.007641979976 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 11 D 1 bf 30 - 35 1.899900304853 -1.271175195843 0.007641979976 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 3.282826751477 -2.739159419278 0.033501151087 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 3.282826751477 -2.739159419278 0.033501151087 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 3.282826751477 -2.739159419278 0.033501151087 0.1100000000D+01 0.1000000000D+01 Atom O5 Shell 15 S 6 bf 41 - 41 -0.582039204964 -2.205093497044 -0.030869433269 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 O5 Shell 16 SP 3 bf 42 - 45 -0.582039204964 -2.205093497044 -0.030869433269 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 O5 Shell 17 SP 1 bf 46 - 49 -0.582039204964 -2.205093497044 -0.030869433269 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 18 D 1 bf 50 - 55 -0.582039204964 -2.205093497044 -0.030869433269 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 19 S 6 bf 56 - 56 -0.582313851570 2.205025331261 -0.030682688117 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 20 SP 3 bf 57 - 60 -0.582313851570 2.205025331261 -0.030682688117 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 21 SP 1 bf 61 - 64 -0.582313851570 2.205025331261 -0.030682688117 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 22 D 1 bf 65 - 70 -0.582313851570 2.205025331261 -0.030682688117 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 71 - 71 -2.234363556515 -0.000125603826 0.031328852919 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 C7 Shell 24 SP 3 bf 72 - 75 -2.234363556515 -0.000125603826 0.031328852919 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 C7 Shell 25 SP 1 bf 76 - 79 -2.234363556515 -0.000125603826 0.031328852919 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 80 - 85 -2.234363556515 -0.000125603826 0.031328852919 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 86 - 86 -3.255374405392 -0.000226244271 1.838523947055 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 87 - 87 -3.255374405392 -0.000226244271 1.838523947055 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 29 P 1 bf 88 - 90 -3.255374405392 -0.000226244271 1.838523947055 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 30 S 3 bf 91 - 91 -3.386778362386 -0.000159542131 -1.691351991332 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 31 S 1 bf 92 - 92 -3.386778362386 -0.000159542131 -1.691351991332 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 32 P 1 bf 93 - 95 -3.386778362386 -0.000159542131 -1.691351991332 0.1100000000D+01 0.1000000000D+01 There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3640551250 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 95 RedAO= T EigKep= 2.23D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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. Keep R1 ints in memory in canonical form, NReq=11363316. 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) = -267.112365810 A.U. after 13 cycles NFock= 13 Conv=0.41D-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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17387 -19.17386 -10.29619 -10.23721 -10.23641 Alpha occ. eigenvalues -- -1.09083 -1.00146 -0.76499 -0.64581 -0.61175 Alpha occ. eigenvalues -- -0.53320 -0.50118 -0.44609 -0.43553 -0.38887 Alpha occ. eigenvalues -- -0.35535 -0.35007 -0.34036 -0.19239 Alpha virt. eigenvalues -- 0.03601 0.10289 0.11379 0.12061 0.14650 Alpha virt. eigenvalues -- 0.15805 0.16651 0.17899 0.32270 0.38241 Alpha virt. eigenvalues -- 0.47904 0.51476 0.52276 0.53546 0.58043 Alpha virt. eigenvalues -- 0.59472 0.62250 0.67660 0.72905 0.80054 Alpha virt. eigenvalues -- 0.80459 0.82393 0.85579 0.88819 0.94888 Alpha virt. eigenvalues -- 0.98920 1.02220 1.04599 1.06745 1.12889 Alpha virt. eigenvalues -- 1.20111 1.32125 1.34771 1.36321 1.41104 Alpha virt. eigenvalues -- 1.52808 1.53904 1.66729 1.70350 1.78377 Alpha virt. eigenvalues -- 1.86524 1.88432 1.89520 1.90915 1.91943 Alpha virt. eigenvalues -- 1.93461 1.98766 2.03580 2.05398 2.07516 Alpha virt. eigenvalues -- 2.24630 2.36534 2.38681 2.41025 2.43232 Alpha virt. eigenvalues -- 2.45043 2.52339 2.54895 2.59054 2.70030 Alpha virt. eigenvalues -- 2.71008 2.73158 2.78573 2.81695 2.92366 Alpha virt. eigenvalues -- 2.98157 3.15389 3.26120 3.26848 3.36870 Alpha virt. eigenvalues -- 3.74738 3.93929 4.01491 4.23878 4.43190 Alpha virt. eigenvalues -- 4.64882 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17387 -19.17386 -10.29619 -10.23721 -10.23641 1 1 C 1S -0.00001 0.00000 -0.00011 0.70130 0.70271 2 2S -0.00010 0.00022 -0.00036 0.03405 0.03479 3 2PX 0.00024 -0.00022 0.00000 -0.00069 -0.00068 4 2PY -0.00009 0.00015 0.00016 0.00048 -0.00011 5 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 6 3S 0.00149 -0.00137 0.00045 -0.00455 -0.01169 7 3PX -0.00147 0.00059 -0.00104 0.00019 0.00012 8 3PY 0.00012 -0.00054 -0.00082 -0.00012 0.00326 9 3PZ -0.00002 0.00002 0.00000 -0.00001 0.00000 10 4XX -0.00018 0.00010 0.00014 -0.00648 -0.00610 11 4YY -0.00019 0.00001 -0.00002 -0.00650 -0.00593 12 4ZZ -0.00004 0.00000 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0.03520 0.02259 0.00000 0.07783 87 2S -0.00146 0.02067 0.01258 0.00000 0.04980 88 3PX -0.00005 0.00067 0.00006 0.00000 0.00141 89 3PY 0.00000 0.00000 0.00000 0.00058 0.00000 90 3PZ -0.00019 0.00251 0.00133 0.00000 0.00116 91 9 H 1S -0.00201 0.03564 0.02939 0.00000 0.07155 92 2S -0.00153 0.02169 0.01642 0.00000 0.04552 93 3PX -0.00006 0.00089 -0.00001 0.00000 0.00165 94 3PY 0.00000 0.00000 0.00000 0.00058 0.00000 95 3PZ -0.00018 0.00231 0.00156 0.00000 0.00079 76 77 78 79 80 76 3S 0.21978 77 3PX 0.00000 0.05007 78 3PY 0.00000 0.00000 0.02578 79 3PZ 0.00000 0.00000 0.00000 0.05791 80 4XX -0.00278 0.00000 0.00000 0.00000 0.00151 81 4YY -0.00807 0.00000 0.00000 0.00000 -0.00009 82 4ZZ 0.00005 0.00000 0.00000 0.00000 -0.00002 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.04190 0.01217 0.00000 0.02807 -0.00094 87 2S 0.02914 0.01012 0.00000 0.01891 -0.00116 88 3PX 0.00026 0.00008 0.00000 0.00023 0.00000 89 3PY 0.00000 0.00000 0.00021 0.00000 0.00000 90 3PZ 0.00115 0.00028 0.00000 -0.00001 -0.00007 91 9 H 1S 0.04151 0.01593 0.00000 0.02529 -0.00068 92 2S 0.02891 0.01362 0.00000 0.01744 -0.00047 93 3PX 0.00034 0.00002 0.00000 0.00026 0.00000 94 3PY 0.00000 0.00000 0.00020 0.00000 0.00000 95 3PZ 0.00107 0.00033 0.00000 -0.00002 -0.00007 81 82 83 84 85 81 4YY 0.00319 82 4ZZ -0.00048 0.00177 83 4XY 0.00000 0.00000 0.00335 84 4XZ 0.00000 0.00000 0.00000 0.00251 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00129 86 8 H 1S -0.00140 0.00239 0.00000 0.00364 0.00000 87 2S -0.00283 0.00272 0.00000 0.00110 0.00000 88 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 -0.00005 0.00000 0.00003 90 3PZ -0.00006 0.00004 0.00000 0.00007 0.00000 91 9 H 1S -0.00137 0.00152 0.00000 0.00415 0.00000 92 2S -0.00258 0.00156 0.00000 0.00119 0.00000 93 3PX 0.00000 -0.00009 0.00000 0.00002 0.00000 94 3PY 0.00000 0.00000 -0.00006 0.00000 0.00004 95 3PZ -0.00005 0.00003 0.00000 0.00008 0.00000 86 87 88 89 90 86 8 H 1S 0.22681 87 2S 0.12142 0.18444 88 3PX 0.00000 0.00000 0.00018 89 3PY 0.00000 0.00000 0.00000 0.00007 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 91 9 H 1S -0.00056 -0.01053 0.00000 0.00000 0.00004 92 2S -0.01037 -0.04117 0.00001 0.00000 0.00002 93 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00004 0.00004 0.00000 0.00000 0.00000 91 92 93 94 95 91 9 H 1S 0.22676 92 2S 0.11938 0.17555 93 3PX 0.00000 0.00000 0.00021 94 3PY 0.00000 0.00000 0.00000 0.00007 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.71219 3 2PX 0.60947 4 2PY 0.76644 5 2PZ 0.64285 6 3S 0.44402 7 3PX 0.10809 8 3PY 0.14980 9 3PZ 0.44462 10 4XX 0.00466 11 4YY 0.00344 12 4ZZ -0.02626 13 4XY 0.01860 14 4XZ 0.00852 15 4YZ 0.00885 16 2 H 1S 0.53630 17 2S 0.32871 18 3PX 0.00493 19 3PY 0.00528 20 3PZ 0.00343 21 3 C 1S 1.99170 22 2S 0.71219 23 2PX 0.60950 24 2PY 0.76642 25 2PZ 0.64285 26 3S 0.44402 27 3PX 0.10809 28 3PY 0.14980 29 3PZ 0.44462 30 4XX 0.00466 31 4YY 0.00344 32 4ZZ -0.02626 33 4XY 0.01860 34 4XZ 0.00852 35 4YZ 0.00886 36 4 H 1S 0.53629 37 2S 0.32871 38 3PX 0.00493 39 3PY 0.00528 40 3PZ 0.00343 41 5 O 1S 1.99243 42 2S 0.90247 43 2PX 0.80710 44 2PY 0.95046 45 2PZ 1.13674 46 3S 1.01600 47 3PX 0.41314 48 3PY 0.57107 49 3PZ 0.70121 50 4XX 0.01012 51 4YY -0.00076 52 4ZZ -0.01578 53 4XY 0.01070 54 4XZ 0.00437 55 4YZ 0.00343 56 6 O 1S 1.99243 57 2S 0.90247 58 2PX 0.80712 59 2PY 0.95044 60 2PZ 1.13674 61 3S 1.01600 62 3PX 0.41315 63 3PY 0.57105 64 3PZ 0.70121 65 4XX 0.01012 66 4YY -0.00076 67 4ZZ -0.01578 68 4XY 0.01070 69 4XZ 0.00437 70 4YZ 0.00343 71 7 C 1S 1.99203 72 2S 0.72158 73 2PX 0.64737 74 2PY 0.51481 75 2PZ 0.78399 76 3S 0.45032 77 3PX 0.16520 78 3PY 0.09956 79 3PZ 0.28099 80 4XX -0.00510 81 4YY 0.00074 82 4ZZ -0.00583 83 4XY 0.02372 84 4XZ 0.01931 85 4YZ 0.00900 86 8 H 1S 0.54271 87 2S 0.33090 88 3PX 0.00308 89 3PY 0.00120 90 3PZ 0.00664 91 9 H 1S 0.54271 92 2S 0.32740 93 3PX 0.00352 94 3PY 0.00119 95 3PZ 0.00626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.760807 0.385235 0.621916 -0.038849 -0.043271 0.245740 2 H 0.385235 0.559339 -0.038849 0.000695 0.002649 -0.036158 3 C 0.621916 -0.038849 4.760811 0.385234 0.245736 -0.043271 4 H -0.038849 0.000695 0.385234 0.559336 -0.036156 0.002649 5 O -0.043271 0.002649 0.245736 -0.036156 8.202592 -0.038427 6 O 0.245740 -0.036158 -0.043271 0.002649 -0.038427 8.202592 7 C -0.054400 0.006104 -0.054399 0.006103 0.252478 0.252477 8 H 0.005169 -0.000170 0.005171 -0.000170 -0.043191 -0.043198 9 H 0.004663 -0.000197 0.004662 -0.000197 -0.039714 -0.039709 7 8 9 1 C -0.054400 0.005169 0.004663 2 H 0.006104 -0.000170 -0.000197 3 C -0.054399 0.005171 0.004662 4 H 0.006103 -0.000170 -0.000197 5 O 0.252478 -0.043191 -0.039714 6 O 0.252477 -0.043198 -0.039709 7 C 4.548364 0.368644 0.372316 8 H 0.368644 0.654761 -0.062486 9 H 0.372316 -0.062486 0.641741 Mulliken charges: 1 1 C 0.112989 2 H 0.121353 3 C 0.112990 4 H 0.121355 5 O -0.502697 6 O -0.502694 7 C 0.302314 8 H 0.115471 9 H 0.118921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.234342 3 C 0.234345 5 O -0.502697 6 O -0.502694 7 C 0.536705 Electronic spatial extent (au): = 302.7136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4464 Y= 0.0000 Z= 0.0813 Tot= 0.4537 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1240 YY= -30.9082 ZZ= -29.2817 XY= 0.0004 XZ= 0.0470 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6473 YY= -3.1369 ZZ= -1.5104 XY= 0.0004 XZ= 0.0470 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5245 YYY= 0.0014 ZZZ= -0.0877 XYY= 6.8131 XXY= -0.0010 XXZ= -0.0588 XZZ= -3.9324 YZZ= -0.0002 YYZ= 0.1005 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.5359 YYYY= -158.8866 ZZZZ= -33.7293 XXXY= -0.0017 XXXZ= 0.7060 YYYX= 0.0015 YYYZ= -0.0019 ZZZX= -0.0168 ZZZY= -0.0001 XXYY= -47.7332 XXZZ= -36.4631 YYZZ= -33.0419 XXYZ= -0.0023 YYXZ= 0.0735 ZZXY= -0.0001 N-N= 1.753640551250D+02 E-N=-9.757470505556D+02 KE= 2.646267162786D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173866 29.027956 2 O -19.173863 29.027946 3 O -10.296193 15.890352 4 O -10.237213 15.875756 5 O -10.236411 15.888713 6 O -1.090826 2.293524 7 O -1.001462 2.779114 8 O -0.764989 1.744283 9 O -0.645809 1.932343 10 O -0.611753 1.727196 11 O -0.533202 1.298990 12 O -0.501178 1.205421 13 O -0.446086 1.659018 14 O -0.435525 1.809580 15 O -0.388867 2.018382 16 O -0.355349 1.394220 17 O -0.350073 2.502775 18 O -0.340356 2.245881 19 O -0.192392 1.991907 20 V 0.036009 1.659048 21 V 0.102885 1.950750 22 V 0.113789 1.034659 23 V 0.120607 1.653035 24 V 0.146498 1.748407 25 V 0.158048 1.341441 26 V 0.166514 1.073432 27 V 0.178992 2.398437 28 V 0.322696 1.883056 29 V 0.382409 2.387412 30 V 0.479037 1.822925 31 V 0.514758 2.399412 32 V 0.522764 1.959630 33 V 0.535459 2.546412 34 V 0.580430 1.883918 35 V 0.594715 2.497475 36 V 0.622497 2.155114 37 V 0.676595 2.066684 38 V 0.729046 2.115842 39 V 0.800544 2.531566 40 V 0.804591 2.515292 41 V 0.823927 2.680694 42 V 0.855790 2.339806 43 V 0.888187 2.558282 44 V 0.948883 3.442449 45 V 0.989201 2.241973 46 V 1.022200 2.788506 47 V 1.045993 2.560311 48 V 1.067452 3.151036 49 V 1.128890 2.783871 50 V 1.201109 2.576870 51 V 1.321253 2.573748 52 V 1.347714 2.483994 53 V 1.363214 3.087128 54 V 1.411038 2.510417 55 V 1.528084 2.837736 56 V 1.539037 2.606626 57 V 1.667291 2.897359 58 V 1.703501 2.730867 59 V 1.783772 2.972825 60 V 1.865238 3.518527 61 V 1.884323 3.210210 62 V 1.895203 3.823576 63 V 1.909155 2.961112 64 V 1.919429 3.073968 65 V 1.934614 3.528561 66 V 1.987658 3.085998 67 V 2.035798 3.086465 68 V 2.053980 3.305496 69 V 2.075157 3.522777 70 V 2.246296 3.403416 71 V 2.365345 3.730952 72 V 2.386814 3.343725 73 V 2.410251 3.841436 74 V 2.432316 3.481680 75 V 2.450429 3.625581 76 V 2.523394 4.106207 77 V 2.548948 3.668766 78 V 2.590537 4.321271 79 V 2.700301 3.813829 80 V 2.710084 3.977577 81 V 2.731583 4.277624 82 V 2.785730 4.420161 83 V 2.816954 3.977954 84 V 2.923657 4.203132 85 V 2.981572 4.821701 86 V 3.153890 4.850796 87 V 3.261202 5.307337 88 V 3.268479 5.014502 89 V 3.368702 5.050052 90 V 3.747375 6.478843 91 V 3.939293 10.517573 92 V 4.014914 10.751896 93 V 4.238785 10.209163 94 V 4.431902 9.919585 95 V 4.648819 9.237020 Total kinetic energy from orbitals= 2.646267162786D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.012005767 -0.017409651 0.016095926 2 1 0.006330451 0.000475618 -0.008433338 3 6 -0.012024111 0.017398096 0.016087953 4 1 0.006314410 -0.000465918 -0.008436002 5 8 -0.000867020 0.012884564 0.001362621 6 8 -0.000865991 -0.012887729 0.001343977 7 6 0.019902624 0.000010707 -0.027737832 8 1 -0.008070693 -0.000005960 0.001559037 9 1 0.001286097 0.000000273 0.008157659 ------------------------------------------------------------------- Cartesian Forces: Max 0.027737832 RMS 0.011011149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020484134 RMS 0.006512889 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 --- 0.01066 0.02020 0.02409 0.02642 0.07764 Eigenvalues --- 0.10085 0.11302 0.11674 0.16000 0.16000 Eigenvalues --- 0.22523 0.23579 0.33860 0.34041 0.35189 Eigenvalues --- 0.36270 0.37570 0.37571 0.42792 0.44563 Eigenvalues --- 0.53534 RFO step: Lambda=-5.54372950D-03 EMin= 1.06635590D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02624224 RMS(Int)= 0.00073971 Iteration 2 RMS(Cart)= 0.00070267 RMS(Int)= 0.00024258 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00024258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01695 0.00757 0.00000 0.01986 0.01986 2.03680 R2 2.54256 -0.02048 0.00000 -0.03643 -0.03659 2.50597 R3 2.65213 -0.01018 0.00000 -0.02241 -0.02246 2.62967 R4 2.01696 0.00756 0.00000 0.01984 0.01984 2.03680 R5 2.65211 -0.01018 0.00000 -0.02240 -0.02246 2.62966 R6 2.75607 -0.01416 0.00000 -0.03729 -0.03716 2.71891 R7 2.75605 -0.01415 0.00000 -0.03727 -0.03715 2.71890 R8 2.07567 -0.00174 0.00000 -0.00505 -0.00505 2.07062 R9 2.07260 -0.00180 0.00000 -0.00520 -0.00520 2.06741 A1 2.38604 -0.00854 0.00000 -0.04814 -0.04810 2.33794 A2 1.96654 0.00629 0.00000 0.04141 0.04145 2.00798 A3 1.93060 0.00225 0.00000 0.00676 0.00664 1.93724 A4 2.38599 -0.00853 0.00000 -0.04812 -0.04807 2.33792 A5 1.93059 0.00226 0.00000 0.00677 0.00666 1.93725 A6 1.96659 0.00628 0.00000 0.04137 0.04141 2.00800 A7 1.85355 -0.00413 0.00000 -0.01930 -0.01907 1.83448 A8 1.85355 -0.00413 0.00000 -0.01929 -0.01906 1.83448 A9 1.85485 0.00374 0.00000 0.02482 0.02457 1.87941 A10 1.89074 0.00138 0.00000 0.01593 0.01542 1.90616 A11 1.89081 0.00126 0.00000 0.01510 0.01452 1.90533 A12 1.89071 0.00138 0.00000 0.01594 0.01543 1.90614 A13 1.89084 0.00126 0.00000 0.01511 0.01453 1.90537 A14 2.03774 -0.00799 0.00000 -0.07806 -0.07802 1.95972 D1 0.00052 -0.00001 0.00000 -0.00013 -0.00013 0.00039 D2 3.13898 0.00028 0.00000 0.00919 0.00897 -3.13523 D3 -3.13832 -0.00029 0.00000 -0.00957 -0.00935 3.13551 D4 0.00014 -0.00001 0.00000 -0.00024 -0.00025 -0.00011 D5 -3.10654 -0.00015 0.00000 -0.00451 -0.00478 -3.11132 D6 0.03301 0.00004 0.00000 0.00237 0.00240 0.03542 D7 -0.03323 -0.00003 0.00000 -0.00198 -0.00202 -0.03525 D8 3.10604 0.00015 0.00000 0.00479 0.00505 3.11109 D9 0.05173 0.00014 0.00000 0.00405 0.00417 0.05589 D10 -1.97673 -0.00406 0.00000 -0.03498 -0.03530 -2.01204 D11 2.08037 0.00414 0.00000 0.04171 0.04207 2.12244 D12 -0.05165 -0.00014 0.00000 -0.00419 -0.00430 -0.05595 D13 1.97683 0.00406 0.00000 0.03484 0.03516 2.01199 D14 -2.08027 -0.00415 0.00000 -0.04185 -0.04220 -2.12247 Item Value Threshold Converged? Maximum Force 0.020484 0.000450 NO RMS Force 0.006513 0.000300 NO Maximum Displacement 0.072712 0.001800 NO RMS Displacement 0.026613 0.001200 NO Predicted change in Energy=-2.859795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198015 0.663587 -1.386552 2 1 0 -0.719689 1.412002 -1.997124 3 6 0 -1.197246 -0.662516 -1.386620 4 1 0 -0.717802 -1.410292 -1.997097 5 8 0 -2.005053 -1.161645 -0.369397 6 8 0 -2.006519 1.161660 -0.369360 7 6 0 -2.494561 -0.000310 0.324710 8 1 0 -2.102881 -0.000066 1.348039 9 1 0 -3.588288 -0.001024 0.299141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077830 0.000000 3 C 1.326103 2.214588 0.000000 4 H 2.214576 2.822295 1.077830 0.000000 5 O 2.239952 3.305346 1.391555 2.090035 0.000000 6 O 1.391559 2.090029 2.239946 3.305338 2.323305 7 C 2.247267 3.245876 2.247264 3.245876 1.438785 8 H 2.955876 3.885521 2.955905 3.885501 2.075674 9 H 2.999446 3.936793 2.999407 3.936805 2.073793 6 7 8 9 6 O 0.000000 7 C 1.438781 0.000000 8 H 2.075657 1.095726 0.000000 9 H 2.073818 1.094025 1.818412 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990230 0.663033 0.005436 2 1 0 1.766122 1.411122 0.014086 3 6 0 0.990201 -0.663070 0.005361 4 1 0 1.766075 -1.411173 0.014232 5 8 0 -0.308771 -1.161648 -0.017346 6 8 0 -0.308727 1.161657 -0.017361 7 6 0 -1.156977 0.000023 0.016864 8 1 0 -1.730998 0.000053 0.950199 9 1 0 -1.801941 0.000005 -0.866828 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8809951 8.5059797 4.4740483 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.9664742310 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 95 RedAO= T EigKep= 2.16D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_1_3dioxo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000094 0.000039 Ang= 0.01 deg. 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 canonical form, NReq=11363316. 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) = -267.115749697 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001670218 0.006348099 0.002379576 2 1 0.001245049 -0.002319415 -0.001665900 3 6 -0.001637680 -0.006349503 0.002391805 4 1 0.001234788 0.002319282 -0.001670310 5 8 -0.000388044 0.005500290 0.000434119 6 8 -0.000380188 -0.005499667 0.000436099 7 6 0.005232593 0.000002194 -0.007845587 8 1 -0.001714780 -0.000002939 0.002760521 9 1 -0.001921521 0.000001659 0.002779679 ------------------------------------------------------------------- Cartesian Forces: Max 0.007845587 RMS 0.003271393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003706546 RMS 0.001604489 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= -3.38D-03 DEPred=-2.86D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D-01 5.0827D-01 Trust test= 1.18D+00 RLast= 1.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01062 0.02035 0.02372 0.02618 0.07392 Eigenvalues --- 0.08533 0.11593 0.11946 0.13959 0.16000 Eigenvalues --- 0.22513 0.24255 0.33290 0.33952 0.34635 Eigenvalues --- 0.36284 0.37570 0.38221 0.42771 0.44285 Eigenvalues --- 0.57267 RFO step: Lambda=-3.88509740D-04 EMin= 1.06160058D-02 Quartic linear search produced a step of 0.25617. Iteration 1 RMS(Cart)= 0.01392518 RMS(Int)= 0.00019915 Iteration 2 RMS(Cart)= 0.00017402 RMS(Int)= 0.00008934 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03680 -0.00011 0.00509 -0.00427 0.00081 2.03762 R2 2.50597 0.00129 -0.00937 0.01072 0.00130 2.50727 R3 2.62967 -0.00175 -0.00575 -0.00015 -0.00592 2.62374 R4 2.03680 -0.00011 0.00508 -0.00427 0.00081 2.03762 R5 2.62966 -0.00175 -0.00575 -0.00015 -0.00592 2.62373 R6 2.71891 -0.00305 -0.00952 -0.00398 -0.01346 2.70545 R7 2.71890 -0.00305 -0.00952 -0.00398 -0.01346 2.70545 R8 2.07062 0.00197 -0.00129 0.00828 0.00698 2.07760 R9 2.06741 0.00186 -0.00133 0.00786 0.00653 2.07394 A1 2.33794 -0.00263 -0.01232 -0.01286 -0.02517 2.31277 A2 2.00798 0.00371 0.01062 0.01823 0.02886 2.03685 A3 1.93724 -0.00107 0.00170 -0.00537 -0.00371 1.93353 A4 2.33792 -0.00263 -0.01232 -0.01285 -0.02515 2.31277 A5 1.93725 -0.00108 0.00171 -0.00539 -0.00373 1.93353 A6 2.00800 0.00371 0.01061 0.01823 0.02885 2.03685 A7 1.83448 0.00117 -0.00488 0.00810 0.00329 1.83777 A8 1.83448 0.00117 -0.00488 0.00809 0.00328 1.83777 A9 1.87941 -0.00019 0.00629 -0.00585 0.00034 1.87975 A10 1.90616 0.00071 0.00395 0.00452 0.00832 1.91448 A11 1.90533 0.00078 0.00372 0.00636 0.00987 1.91520 A12 1.90614 0.00071 0.00395 0.00456 0.00836 1.91450 A13 1.90537 0.00077 0.00372 0.00630 0.00982 1.91518 A14 1.95972 -0.00268 -0.01999 -0.01558 -0.03553 1.92419 D1 0.00039 -0.00001 -0.00003 -0.00020 -0.00024 0.00016 D2 -3.13523 0.00006 0.00230 0.00174 0.00392 -3.13131 D3 3.13551 -0.00006 -0.00240 -0.00168 -0.00396 3.13155 D4 -0.00011 0.00000 -0.00006 0.00026 0.00020 0.00009 D5 -3.11132 -0.00004 -0.00122 0.00254 0.00118 -3.11014 D6 0.03542 0.00002 0.00062 0.00381 0.00444 0.03986 D7 -0.03525 -0.00003 -0.00052 -0.00422 -0.00475 -0.04000 D8 3.11109 0.00004 0.00129 -0.00258 -0.00114 3.10995 D9 0.05589 0.00006 0.00107 0.00633 0.00745 0.06334 D10 -2.01204 -0.00107 -0.00904 0.00172 -0.00743 -2.01946 D11 2.12244 0.00130 0.01078 0.01402 0.02493 2.14737 D12 -0.05595 -0.00005 -0.00110 -0.00618 -0.00733 -0.06329 D13 2.01199 0.00107 0.00901 -0.00160 0.00752 2.01950 D14 -2.12247 -0.00130 -0.01081 -0.01391 -0.02486 -2.14733 Item Value Threshold Converged? Maximum Force 0.003707 0.000450 NO RMS Force 0.001604 0.000300 NO Maximum Displacement 0.039305 0.001800 NO RMS Displacement 0.013940 0.001200 NO Predicted change in Energy=-3.599844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198456 0.663932 -1.383896 2 1 0 -0.708203 1.392883 -2.009139 3 6 0 -1.197592 -0.662858 -1.383900 4 1 0 -0.706291 -1.391165 -2.009072 5 8 0 -2.009169 -1.156040 -0.371070 6 8 0 -2.010586 1.156054 -0.370988 7 6 0 -2.493922 -0.000312 0.321008 8 1 0 -2.114431 -0.000127 1.352857 9 1 0 -3.591403 -0.000972 0.319940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078261 0.000000 3 C 1.326790 2.203747 0.000000 4 H 2.203745 2.784049 1.078261 0.000000 5 O 2.235033 3.297392 1.388420 2.106140 0.000000 6 O 1.388424 2.106141 2.235037 3.297397 2.312095 7 C 2.241908 3.249519 2.241907 3.249518 1.431665 8 H 2.961385 3.901407 2.961358 3.901334 2.078254 9 H 3.011869 3.959835 3.011892 3.959899 2.077292 6 7 8 9 6 O 0.000000 7 C 1.431661 0.000000 8 H 2.078264 1.099421 0.000000 9 H 2.077276 1.097482 1.802322 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988466 0.663410 0.006489 2 1 0 1.783240 1.392052 0.014340 3 6 0 0.988486 -0.663381 0.006526 4 1 0 1.783282 -1.391997 0.014541 5 8 0 -0.309320 -1.156051 -0.019663 6 8 0 -0.309360 1.156043 -0.019611 7 6 0 -1.152999 -0.000017 0.018505 8 1 0 -1.739636 -0.000060 0.948335 9 1 0 -1.821159 0.000003 -0.852143 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8783983 8.5837109 4.4927704 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3218235436 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 95 RedAO= T EigKep= 2.19D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_1_3dioxo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000261 -0.000017 Ang= -0.03 deg. 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 canonical form, NReq=11363316. 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) = -267.116118774 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000100548 0.002554625 0.000299153 2 1 -0.000124017 -0.000468795 0.000175606 3 6 -0.000100967 -0.002552905 0.000294398 4 1 -0.000130283 0.000468592 0.000171252 5 8 -0.000154441 0.000109472 -0.000181507 6 8 -0.000158765 -0.000109996 -0.000190343 7 6 0.000867609 -0.000000568 -0.001081947 8 1 0.000320854 0.000001925 0.000566516 9 1 -0.000419442 -0.000002351 -0.000053128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002554625 RMS 0.000780315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001840012 RMS 0.000409865 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= -3.69D-04 DEPred=-3.60D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 8.4853D-01 2.4444D-01 Trust test= 1.03D+00 RLast= 8.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01049 0.02034 0.02352 0.02605 0.07293 Eigenvalues --- 0.08747 0.11650 0.12006 0.13479 0.15999 Eigenvalues --- 0.22515 0.24666 0.32454 0.33967 0.34656 Eigenvalues --- 0.36274 0.37570 0.38303 0.42749 0.43910 Eigenvalues --- 0.58538 RFO step: Lambda=-1.88828579D-05 EMin= 1.04915589D-02 Quartic linear search produced a step of 0.06100. Iteration 1 RMS(Cart)= 0.00311499 RMS(Int)= 0.00000976 Iteration 2 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03762 -0.00048 0.00005 -0.00117 -0.00113 2.03649 R2 2.50727 0.00184 0.00008 0.00326 0.00334 2.51061 R3 2.62374 -0.00056 -0.00036 -0.00121 -0.00157 2.62217 R4 2.03762 -0.00048 0.00005 -0.00118 -0.00113 2.03649 R5 2.62373 -0.00056 -0.00036 -0.00121 -0.00157 2.62217 R6 2.70545 -0.00016 -0.00082 -0.00054 -0.00136 2.70410 R7 2.70545 -0.00016 -0.00082 -0.00053 -0.00135 2.70410 R8 2.07760 0.00064 0.00043 0.00168 0.00211 2.07971 R9 2.07394 0.00042 0.00040 0.00100 0.00140 2.07534 A1 2.31277 -0.00015 -0.00154 -0.00081 -0.00235 2.31042 A2 2.03685 0.00026 0.00176 0.00062 0.00238 2.03922 A3 1.93353 -0.00011 -0.00023 0.00019 -0.00005 1.93348 A4 2.31277 -0.00015 -0.00153 -0.00082 -0.00235 2.31042 A5 1.93353 -0.00011 -0.00023 0.00019 -0.00004 1.93349 A6 2.03685 0.00026 0.00176 0.00061 0.00238 2.03923 A7 1.83777 -0.00025 0.00020 -0.00181 -0.00162 1.83615 A8 1.83777 -0.00025 0.00020 -0.00181 -0.00162 1.83615 A9 1.87975 0.00072 0.00002 0.00263 0.00264 1.88239 A10 1.91448 -0.00016 0.00051 -0.00045 0.00006 1.91454 A11 1.91520 -0.00024 0.00060 -0.00140 -0.00080 1.91441 A12 1.91450 -0.00016 0.00051 -0.00049 0.00003 1.91453 A13 1.91518 -0.00024 0.00060 -0.00136 -0.00076 1.91442 A14 1.92419 0.00009 -0.00217 0.00108 -0.00109 1.92311 D1 0.00016 0.00000 -0.00001 -0.00003 -0.00004 0.00012 D2 -3.13131 0.00002 0.00024 0.00128 0.00151 -3.12979 D3 3.13155 -0.00003 -0.00024 -0.00153 -0.00176 3.12979 D4 0.00009 0.00000 0.00001 -0.00022 -0.00021 -0.00012 D5 -3.11014 0.00004 0.00007 0.00386 0.00392 -3.10622 D6 0.03986 0.00006 0.00027 0.00511 0.00538 0.04524 D7 -0.04000 -0.00006 -0.00029 -0.00477 -0.00505 -0.04505 D8 3.10995 -0.00004 -0.00007 -0.00368 -0.00374 3.10621 D9 0.06334 0.00013 0.00045 0.00789 0.00835 0.07169 D10 -2.01946 -0.00002 -0.00045 0.00718 0.00672 -2.01274 D11 2.14737 0.00013 0.00152 0.00702 0.00854 2.15591 D12 -0.06329 -0.00013 -0.00045 -0.00801 -0.00846 -0.07175 D13 2.01950 0.00002 0.00046 -0.00728 -0.00682 2.01268 D14 -2.14733 -0.00013 -0.00152 -0.00711 -0.00863 -2.15597 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.008292 0.001800 NO RMS Displacement 0.003118 0.001200 NO Predicted change in Energy=-1.069368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198772 0.664817 -1.382530 2 1 0 -0.706229 1.391500 -2.007588 3 6 0 -1.197964 -0.663743 -1.382578 4 1 0 -0.704464 -1.389778 -2.007633 5 8 0 -2.013001 -1.156580 -0.373502 6 8 0 -2.014528 1.156583 -0.373512 7 6 0 -2.493419 -0.000311 0.319212 8 1 0 -2.110043 -0.000046 1.350813 9 1 0 -3.591634 -0.001047 0.323060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077666 0.000000 3 C 1.328560 2.203738 0.000000 4 H 2.203736 2.781278 1.077666 0.000000 5 O 2.235753 3.297059 1.387591 2.106427 0.000000 6 O 1.387591 2.106427 2.235750 3.297055 2.313163 7 C 2.239293 3.247335 2.239293 3.247335 1.430947 8 H 2.956962 3.896916 2.956994 3.896944 2.078521 9 H 3.013005 3.961902 3.012975 3.961875 2.076664 6 7 8 9 6 O 0.000000 7 C 1.430947 0.000000 8 H 2.078512 1.100536 0.000000 9 H 2.076676 1.098222 1.803161 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987473 0.664273 0.007435 2 1 0 1.783524 1.390627 0.016188 3 6 0 0.987463 -0.664287 0.007370 4 1 0 1.783504 -1.390651 0.016144 5 8 0 -0.309527 -1.156580 -0.022165 6 8 0 -0.309508 1.156583 -0.022205 7 6 0 -1.150985 0.000009 0.020953 8 1 0 -1.733837 0.000038 0.954475 9 1 0 -1.824624 -0.000012 -0.846399 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8938415 8.5739830 4.4945978 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3509310378 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_1_3dioxo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000244 0.000012 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=11363316. 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) = -267.116130966 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000161715 0.000076070 -0.000044876 2 1 0.000011088 -0.000048696 0.000011246 3 6 0.000177012 -0.000076420 -0.000033927 4 1 0.000010729 0.000048391 0.000011091 5 8 -0.000096866 0.000118558 -0.000241878 6 8 -0.000091547 -0.000118199 -0.000235992 7 6 -0.000457073 -0.000000150 0.000509703 8 1 0.000200224 -0.000001452 0.000017776 9 1 0.000084718 0.000001900 0.000006857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509703 RMS 0.000167090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307886 RMS 0.000101708 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= -1.22D-05 DEPred=-1.07D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 8.4853D-01 6.9416D-02 Trust test= 1.14D+00 RLast= 2.31D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00639 0.02035 0.02350 0.02603 0.07301 Eigenvalues --- 0.09404 0.11671 0.12026 0.13231 0.15999 Eigenvalues --- 0.22513 0.27566 0.33613 0.34479 0.35417 Eigenvalues --- 0.36276 0.37570 0.38339 0.42746 0.45755 Eigenvalues --- 0.62791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.28123460D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16600 -0.16600 Iteration 1 RMS(Cart)= 0.00510889 RMS(Int)= 0.00002161 Iteration 2 RMS(Cart)= 0.00002382 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03649 -0.00003 -0.00019 -0.00030 -0.00048 2.03601 R2 2.51061 -0.00006 0.00056 0.00053 0.00109 2.51171 R3 2.62217 0.00010 -0.00026 -0.00027 -0.00053 2.62163 R4 2.03649 -0.00003 -0.00019 -0.00029 -0.00048 2.03601 R5 2.62217 0.00009 -0.00026 -0.00028 -0.00053 2.62163 R6 2.70410 0.00013 -0.00023 -0.00011 -0.00034 2.70375 R7 2.70410 0.00013 -0.00022 -0.00012 -0.00034 2.70375 R8 2.07971 0.00009 0.00035 0.00083 0.00118 2.08089 R9 2.07534 -0.00008 0.00023 0.00007 0.00030 2.07564 A1 2.31042 -0.00001 -0.00039 -0.00096 -0.00134 2.30908 A2 2.03922 0.00006 0.00039 0.00138 0.00178 2.04100 A3 1.93348 -0.00006 -0.00001 -0.00044 -0.00046 1.93302 A4 2.31042 -0.00001 -0.00039 -0.00095 -0.00134 2.30908 A5 1.93349 -0.00006 -0.00001 -0.00045 -0.00046 1.93302 A6 2.03923 0.00006 0.00039 0.00138 0.00178 2.04100 A7 1.83615 0.00021 -0.00027 0.00044 0.00014 1.83628 A8 1.83615 0.00021 -0.00027 0.00044 0.00014 1.83629 A9 1.88239 -0.00031 0.00044 -0.00103 -0.00063 1.88177 A10 1.91454 0.00004 0.00001 -0.00011 -0.00009 1.91445 A11 1.91441 0.00007 -0.00013 0.00035 0.00023 1.91463 A12 1.91453 0.00004 0.00000 -0.00008 -0.00007 1.91446 A13 1.91442 0.00006 -0.00013 0.00033 0.00021 1.91463 A14 1.92311 0.00008 -0.00018 0.00051 0.00033 1.92344 D1 0.00012 0.00000 -0.00001 -0.00011 -0.00012 0.00000 D2 -3.12979 0.00002 0.00025 0.00198 0.00223 -3.12757 D3 3.12979 -0.00001 -0.00029 -0.00190 -0.00219 3.12760 D4 -0.00012 0.00000 -0.00003 0.00018 0.00015 0.00003 D5 -3.10622 0.00004 0.00065 0.00588 0.00653 -3.09970 D6 0.04524 0.00005 0.00089 0.00738 0.00827 0.05351 D7 -0.04505 -0.00006 -0.00084 -0.00767 -0.00850 -0.05356 D8 3.10621 -0.00005 -0.00062 -0.00592 -0.00654 3.09967 D9 0.07169 0.00008 0.00139 0.01198 0.01336 0.08505 D10 -2.01274 0.00019 0.00112 0.01275 0.01387 -1.99887 D11 2.15591 0.00002 0.00142 0.01196 0.01337 2.16928 D12 -0.07175 -0.00008 -0.00141 -0.01187 -0.01328 -0.08503 D13 2.01268 -0.00019 -0.00113 -0.01266 -0.01380 1.99888 D14 -2.15597 -0.00002 -0.00143 -0.01187 -0.01330 -2.16927 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.013378 0.001800 NO RMS Displacement 0.005109 0.001200 NO Predicted change in Energy=-4.858786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198363 0.665107 -1.381737 2 1 0 -0.702617 1.390551 -2.005259 3 6 0 -1.197495 -0.664031 -1.381739 4 1 0 -0.700802 -1.388826 -2.005263 5 8 0 -2.019158 -1.156171 -0.378100 6 8 0 -2.020636 1.156170 -0.378070 7 6 0 -2.494709 -0.000313 0.318270 8 1 0 -2.103247 -0.000080 1.347497 9 1 0 -3.593026 -0.001012 0.330139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077411 0.000000 3 C 1.329138 2.203404 0.000000 4 H 2.203404 2.779378 1.077411 0.000000 5 O 2.235631 3.296471 1.387308 2.107095 0.000000 6 O 1.387308 2.107096 2.235631 3.296472 2.312342 7 C 2.239045 3.247289 2.239044 3.247288 1.430765 8 H 2.951272 3.890578 2.951262 3.890561 2.078774 9 H 3.018054 3.967997 3.018061 3.968009 2.076790 6 7 8 9 6 O 0.000000 7 C 1.430765 0.000000 8 H 2.078778 1.101159 0.000000 9 H 2.076787 1.098381 1.804012 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987264 0.664567 0.008762 2 1 0 1.784075 1.389686 0.019142 3 6 0 0.987261 -0.664570 0.008778 4 1 0 1.784070 -1.389692 0.019175 5 8 0 -0.309551 -1.156170 -0.026320 6 8 0 -0.309548 1.156172 -0.026307 7 6 0 -1.150824 0.000002 0.024827 8 1 0 -1.724684 -0.000007 0.964632 9 1 0 -1.832872 0.000010 -0.836133 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8937894 8.5761830 4.4960995 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3638777904 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_1_3dioxo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000444 -0.000003 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=11363316. 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) = -267.116140143 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000202542 -0.000901314 -0.000040346 2 1 0.000031131 0.000192104 -0.000010648 3 6 0.000198449 0.000901422 -0.000043292 4 1 0.000030764 -0.000191948 -0.000011217 5 8 -0.000229868 -0.000190941 -0.000165101 6 8 -0.000231781 0.000190763 -0.000166946 7 6 -0.000442177 -0.000000588 0.000613921 8 1 0.000100031 0.000000760 -0.000193300 9 1 0.000340909 -0.000000257 0.000016929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901422 RMS 0.000319466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566648 RMS 0.000153706 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.18D-06 DEPred=-4.86D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 8.4853D-01 1.0998D-01 Trust test= 1.89D+00 RLast= 3.67D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00030 0.02037 0.02349 0.02603 0.07330 Eigenvalues --- 0.08811 0.11666 0.12021 0.15998 0.16871 Eigenvalues --- 0.22508 0.31199 0.33646 0.34302 0.36121 Eigenvalues --- 0.36270 0.37570 0.42715 0.42749 0.45345 Eigenvalues --- 1.30048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.37314679D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.53131 -2.01776 -1.51355 Iteration 1 RMS(Cart)= 0.06599987 RMS(Int)= 0.00361626 Iteration 2 RMS(Cart)= 0.00399998 RMS(Int)= 0.00161950 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00161950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00161950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03601 0.00015 -0.00340 -0.00208 -0.00548 2.03053 R2 2.51171 -0.00057 0.00892 0.00427 0.01406 2.52576 R3 2.62163 0.00023 -0.00427 -0.00189 -0.00584 2.61579 R4 2.03601 0.00015 -0.00340 -0.00207 -0.00548 2.03053 R5 2.62163 0.00023 -0.00426 -0.00188 -0.00584 2.61579 R6 2.70375 0.00015 -0.00327 -0.00075 -0.00473 2.69903 R7 2.70375 0.00015 -0.00326 -0.00075 -0.00470 2.69905 R8 2.08089 -0.00015 0.00735 0.00637 0.01371 2.09460 R9 2.07564 -0.00034 0.00318 -0.00086 0.00233 2.07797 A1 2.30908 0.00009 -0.00829 -0.00614 -0.01355 2.29553 A2 2.04100 -0.00016 0.00989 0.00906 0.01980 2.06081 A3 1.93302 0.00007 -0.00169 -0.00312 -0.00685 1.92617 A4 2.30908 0.00009 -0.00828 -0.00611 -0.01353 2.29556 A5 1.93302 0.00007 -0.00170 -0.00315 -0.00692 1.92611 A6 2.04100 -0.00016 0.00988 0.00906 0.01977 2.06078 A7 1.83628 0.00003 -0.00196 0.00077 -0.00624 1.83005 A8 1.83629 0.00003 -0.00195 0.00078 -0.00619 1.83009 A9 1.88177 -0.00020 0.00178 -0.00704 -0.01014 1.87162 A10 1.91445 0.00003 -0.00023 -0.00079 0.00010 1.91455 A11 1.91463 0.00003 -0.00040 0.00185 0.00273 1.91736 A12 1.91446 0.00003 -0.00021 -0.00071 0.00021 1.91467 A13 1.91463 0.00003 -0.00043 0.00174 0.00259 1.91722 A14 1.92344 0.00007 -0.00047 0.00470 0.00416 1.92760 D1 0.00000 0.00000 -0.00048 -0.00071 -0.00118 -0.00118 D2 -3.12757 0.00002 0.01016 0.01842 0.02815 -3.09942 D3 3.12760 -0.00002 -0.01042 -0.01838 -0.02835 3.09924 D4 0.00003 0.00000 0.00022 0.00075 0.00097 0.00100 D5 -3.09970 0.00006 0.02898 0.05627 0.08472 -3.01498 D6 0.05351 0.00008 0.03734 0.07105 0.10804 0.16154 D7 -0.05356 -0.00007 -0.03768 -0.07221 -0.10954 -0.16310 D8 3.09967 -0.00006 -0.02874 -0.05622 -0.08440 3.01527 D9 0.08505 0.00011 0.05982 0.11385 0.17353 0.25858 D10 -1.99887 0.00017 0.05915 0.11933 0.17917 -1.81970 D11 2.16928 0.00004 0.06014 0.11284 0.17220 2.34148 D12 -0.08503 -0.00011 -0.05970 -0.11344 -0.17298 -0.25801 D13 1.99888 -0.00017 -0.05905 -0.11896 -0.17869 1.82019 D14 -2.16927 -0.00004 -0.06003 -0.11249 -0.17174 -2.34101 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.166988 0.001800 NO RMS Displacement 0.066287 0.001200 NO Predicted change in Energy=-5.852792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195136 0.668834 -1.369008 2 1 0 -0.659648 1.381514 -1.968936 3 6 0 -1.193845 -0.667742 -1.368630 4 1 0 -0.657699 -1.379748 -1.968774 5 8 0 -2.098359 -1.149895 -0.438341 6 8 0 -2.099626 1.149853 -0.438110 7 6 0 -2.508645 -0.000329 0.303348 8 1 0 -2.014881 -0.000235 1.295709 9 1 0 -3.602213 -0.000856 0.418482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074510 0.000000 3 C 1.336577 2.201178 0.000000 4 H 2.201192 2.761262 1.074512 0.000000 5 O 2.233770 3.289474 1.384217 2.114369 0.000000 6 O 1.384215 2.114387 2.233822 3.289524 2.299748 7 C 2.229319 3.239067 2.229272 3.239033 1.428264 8 H 2.867116 3.795233 2.866770 3.794976 2.082215 9 H 3.072072 4.033535 3.072255 4.033670 2.077502 6 7 8 9 6 O 0.000000 7 C 1.428278 0.000000 8 H 2.082310 1.108415 0.000000 9 H 2.077415 1.099612 1.813601 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982422 0.668314 0.025978 2 1 0 1.786225 1.380668 0.058011 3 6 0 0.982437 -0.668263 0.026543 4 1 0 1.786275 -1.380595 0.058231 5 8 0 -0.310914 -1.149865 -0.080038 6 8 0 -0.311012 1.149884 -0.079713 7 6 0 -1.143766 -0.000056 0.075642 8 1 0 -1.595525 -0.000296 1.087816 9 1 0 -1.928124 0.000106 -0.695026 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9176926 8.5905825 4.5301842 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6147537053 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 95 RedAO= T EigKep= 2.25D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_1_3dioxo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000012 -0.005871 -0.000017 Ang= -0.67 deg. 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 canonical form, NReq=11363316. 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) = -267.116149828 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000743318 -0.012061511 -0.000273657 2 1 0.000418374 0.002794840 -0.000447346 3 6 0.000605836 0.012068210 -0.000393838 4 1 0.000429337 -0.002788903 -0.000443862 5 8 -0.001794652 -0.003320417 0.001612946 6 8 -0.001824138 0.003312083 0.001547786 7 6 -0.000764815 -0.000007780 0.001462455 8 1 -0.000921244 0.000014923 -0.002631755 9 1 0.003107984 -0.000011445 -0.000432729 ------------------------------------------------------------------- Cartesian Forces: Max 0.012068210 RMS 0.003664157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006540855 RMS 0.001695446 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -9.69D-06 DEPred=-5.85D-05 R= 1.65D-01 Trust test= 1.65D-01 RLast= 4.74D-01 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.02053 0.02342 0.02596 0.07140 Eigenvalues --- 0.07764 0.11588 0.11930 0.14488 0.15986 Eigenvalues --- 0.22359 0.30682 0.33080 0.33660 0.36124 Eigenvalues --- 0.36256 0.37570 0.42162 0.42530 0.45483 Eigenvalues --- 1.06446 RFO step: Lambda=-9.67046676D-05 EMin= 1.00361066D-03 Quartic linear search produced a step of -0.39009. Iteration 1 RMS(Cart)= 0.00518869 RMS(Int)= 0.00061116 Iteration 2 RMS(Cart)= 0.00002722 RMS(Int)= 0.00061059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03053 0.00231 0.00214 -0.00045 0.00169 2.03222 R2 2.52576 -0.00654 -0.00548 0.00118 -0.00463 2.52113 R3 2.61579 0.00218 0.00228 0.00097 0.00314 2.61893 R4 2.03053 0.00231 0.00214 -0.00045 0.00169 2.03222 R5 2.61579 0.00220 0.00228 0.00100 0.00316 2.61895 R6 2.69903 -0.00016 0.00184 0.00161 0.00371 2.70274 R7 2.69905 -0.00014 0.00183 0.00162 0.00371 2.70277 R8 2.09460 -0.00277 -0.00535 0.00088 -0.00447 2.09013 R9 2.07797 -0.00314 -0.00091 -0.00319 -0.00410 2.07386 A1 2.29553 0.00105 0.00529 0.00389 0.00885 2.30438 A2 2.06081 -0.00237 -0.00773 -0.00299 -0.01104 2.04977 A3 1.92617 0.00132 0.00267 -0.00116 0.00228 1.92845 A4 2.29556 0.00104 0.00528 0.00388 0.00883 2.30438 A5 1.92611 0.00133 0.00270 -0.00117 0.00231 1.92841 A6 2.06078 -0.00237 -0.00771 -0.00299 -0.01102 2.04976 A7 1.83005 -0.00188 0.00243 -0.00603 -0.00170 1.82835 A8 1.83009 -0.00188 0.00242 -0.00602 -0.00171 1.82838 A9 1.87162 0.00108 0.00396 -0.00403 0.00177 1.87339 A10 1.91455 -0.00034 -0.00004 -0.00298 -0.00345 1.91110 A11 1.91736 -0.00031 -0.00106 -0.00076 -0.00230 1.91506 A12 1.91467 -0.00038 -0.00008 -0.00302 -0.00353 1.91114 A13 1.91722 -0.00028 -0.00101 -0.00074 -0.00223 1.91499 A14 1.92760 0.00024 -0.00162 0.01104 0.00945 1.93705 D1 -0.00118 0.00002 0.00046 -0.00014 0.00032 -0.00086 D2 -3.09942 -0.00004 -0.01098 0.00789 -0.00294 -3.10236 D3 3.09924 0.00002 0.01106 -0.00818 0.00274 3.10198 D4 0.00100 -0.00004 -0.00038 -0.00015 -0.00053 0.00047 D5 -3.01498 0.00010 -0.03305 0.02980 -0.00307 -3.01805 D6 0.16154 0.00003 -0.04214 0.03644 -0.00556 0.15598 D7 -0.16310 0.00003 0.04273 -0.03621 0.00638 -0.15672 D8 3.01527 -0.00009 0.03292 -0.02958 0.00315 3.01842 D9 0.25858 0.00005 -0.06769 0.05795 -0.00969 0.24889 D10 -1.81970 0.00006 -0.06989 0.06557 -0.00458 -1.82429 D11 2.34148 0.00018 -0.06718 0.05427 -0.01261 2.32887 D12 -0.25801 -0.00007 0.06748 -0.05804 0.00939 -0.24863 D13 1.82019 -0.00006 0.06971 -0.06563 0.00434 1.82453 D14 -2.34101 -0.00018 0.06700 -0.05434 0.01236 -2.32865 Item Value Threshold Converged? Maximum Force 0.006541 0.000450 NO RMS Force 0.001695 0.000300 NO Maximum Displacement 0.015632 0.001800 NO RMS Displacement 0.005193 0.001200 NO Predicted change in Energy=-8.556921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195008 0.667601 -1.370118 2 1 0 -0.664302 1.387968 -1.966706 3 6 0 -1.193907 -0.666523 -1.369918 4 1 0 -0.662528 -1.386199 -1.966740 5 8 0 -2.094342 -1.152248 -0.435049 6 8 0 -2.095779 1.152163 -0.434991 7 6 0 -2.508481 -0.000327 0.304628 8 1 0 -2.014873 -0.000068 1.294423 9 1 0 -3.600832 -0.000972 0.410210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075403 0.000000 3 C 1.334124 2.203989 0.000000 4 H 2.203994 2.774167 1.075404 0.000000 5 O 2.234952 3.292974 1.385891 2.109716 0.000000 6 O 1.385876 2.109711 2.234967 3.292984 2.304412 7 C 2.230721 3.238413 2.230701 3.238410 1.430230 8 H 2.866661 3.792841 2.866507 3.792806 2.079641 9 H 3.066684 4.025182 3.066774 4.025217 2.075913 6 7 8 9 6 O 0.000000 7 C 1.430242 0.000000 8 H 2.079677 1.106049 0.000000 9 H 2.075878 1.097441 1.815792 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983211 0.667051 0.024941 2 1 0 1.781383 1.387061 0.056528 3 6 0 0.983188 -0.667074 0.025224 4 1 0 1.781357 -1.387106 0.056432 5 8 0 -0.310984 -1.152196 -0.077094 6 8 0 -0.310961 1.152215 -0.076968 7 6 0 -1.144895 0.000002 0.073202 8 1 0 -1.596168 -0.000074 1.083002 9 1 0 -1.920035 0.000091 -0.703674 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9201292 8.5687502 4.5232337 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.5168087842 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 95 RedAO= T EigKep= 2.23D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_1_3dioxo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000202 0.000021 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=11363316. 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) = -267.116261263 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000335818 -0.007616092 0.000098094 2 1 0.000537119 0.001593057 -0.000603853 3 6 0.000258274 0.007615698 0.000038982 4 1 0.000548593 -0.001590330 -0.000595601 5 8 -0.001540522 -0.001258379 0.001192341 6 8 -0.001558335 0.001255804 0.001171416 7 6 0.000693584 -0.000000329 -0.000436985 8 1 -0.001202148 0.000005107 -0.001290111 9 1 0.001927617 -0.000004537 0.000425718 ------------------------------------------------------------------- Cartesian Forces: Max 0.007616092 RMS 0.002285257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004588522 RMS 0.001094534 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.11D-04 DEPred=-8.56D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 8.4853D-01 1.0798D-01 Trust test= 1.30D+00 RLast= 3.60D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.02053 0.02349 0.02601 0.07454 Eigenvalues --- 0.10276 0.11585 0.11927 0.13554 0.15988 Eigenvalues --- 0.22370 0.29314 0.33623 0.33822 0.36035 Eigenvalues --- 0.36142 0.37570 0.40420 0.42552 0.44414 Eigenvalues --- 0.73834 RFO step: Lambda=-1.56969429D-04 EMin= 4.12540509D-04 Quartic linear search produced a step of 0.63154. Iteration 1 RMS(Cart)= 0.06233976 RMS(Int)= 0.00317695 Iteration 2 RMS(Cart)= 0.00351106 RMS(Int)= 0.00133669 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00133668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00133668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03222 0.00167 0.00107 0.00000 0.00107 2.03328 R2 2.52113 -0.00459 -0.00293 0.00234 0.00010 2.52123 R3 2.61893 0.00141 0.00198 0.00132 0.00354 2.62246 R4 2.03222 0.00167 0.00106 0.00000 0.00106 2.03328 R5 2.61895 0.00141 0.00200 0.00133 0.00357 2.62253 R6 2.70274 -0.00069 0.00235 -0.00184 -0.00005 2.70269 R7 2.70277 -0.00068 0.00234 -0.00183 -0.00004 2.70273 R8 2.09013 -0.00169 -0.00282 0.00394 0.00112 2.09125 R9 2.07386 -0.00188 -0.00259 -0.00709 -0.00968 2.06418 A1 2.30438 0.00030 0.00559 0.00170 0.00805 2.31243 A2 2.04977 -0.00100 -0.00697 0.00147 -0.00476 2.04501 A3 1.92845 0.00070 0.00144 -0.00391 -0.00417 1.92428 A4 2.30438 0.00030 0.00558 0.00171 0.00805 2.31243 A5 1.92841 0.00070 0.00146 -0.00395 -0.00419 1.92423 A6 2.04976 -0.00100 -0.00696 0.00146 -0.00476 2.04499 A7 1.82835 -0.00102 -0.00107 -0.01693 -0.02211 1.80625 A8 1.82838 -0.00102 -0.00108 -0.01691 -0.02210 1.80628 A9 1.87339 0.00058 0.00112 -0.00816 -0.01113 1.86227 A10 1.91110 0.00006 -0.00218 -0.00259 -0.00396 1.90714 A11 1.91506 -0.00006 -0.00146 0.00024 -0.00012 1.91493 A12 1.91114 0.00004 -0.00223 -0.00258 -0.00401 1.90713 A13 1.91499 -0.00004 -0.00141 0.00022 -0.00010 1.91490 A14 1.93705 -0.00054 0.00597 0.01216 0.01807 1.95512 D1 -0.00086 0.00001 0.00020 -0.00038 -0.00017 -0.00103 D2 -3.10236 0.00003 -0.00186 0.02461 0.02252 -3.07985 D3 3.10198 -0.00003 0.00173 -0.02482 -0.02286 3.07912 D4 0.00047 -0.00002 -0.00033 0.00016 -0.00017 0.00030 D5 -3.01805 0.00009 -0.00194 0.08143 0.07918 -2.93887 D6 0.15598 0.00010 -0.00351 0.10186 0.09766 0.25364 D7 -0.15672 -0.00008 0.00403 -0.10211 -0.09739 -0.25411 D8 3.01842 -0.00009 0.00199 -0.08124 -0.07892 2.93950 D9 0.24889 0.00017 -0.00612 0.16336 0.15698 0.40587 D10 -1.82429 -0.00025 -0.00289 0.17256 0.17017 -1.65412 D11 2.32887 0.00042 -0.00797 0.15898 0.15035 2.47922 D12 -0.24863 -0.00018 0.00593 -0.16327 -0.15708 -0.40570 D13 1.82453 0.00025 0.00274 -0.17248 -0.17024 1.65429 D14 -2.32865 -0.00043 0.00781 -0.15890 -0.15043 -2.47908 Item Value Threshold Converged? Maximum Force 0.004589 0.000450 NO RMS Force 0.001095 0.000300 NO Maximum Displacement 0.164137 0.001800 NO RMS Displacement 0.063283 0.001200 NO Predicted change in Energy=-8.448267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194418 0.667621 -1.355327 2 1 0 -0.635402 1.394802 -1.917836 3 6 0 -1.193353 -0.666556 -1.355149 4 1 0 -0.633755 -1.392994 -1.918038 5 8 0 -2.166514 -1.147557 -0.490550 6 8 0 -2.168046 1.147352 -0.490600 7 6 0 -2.517714 -0.000332 0.287917 8 1 0 -1.928015 0.000085 1.224351 9 1 0 -3.592836 -0.001026 0.480972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075968 0.000000 3 C 1.334178 2.208421 0.000000 4 H 2.208421 2.787796 1.075967 0.000000 5 O 2.233312 3.293180 1.387781 2.108865 0.000000 6 O 1.387748 2.108846 2.233324 3.293173 2.294909 7 C 2.213035 3.217894 2.213019 3.217925 1.430202 8 H 2.763785 3.672794 2.763685 3.672926 2.077222 9 H 3.093783 4.055740 3.093831 4.055735 2.071903 6 7 8 9 6 O 0.000000 7 C 1.430221 0.000000 8 H 2.077232 1.106641 0.000000 9 H 2.071895 1.092318 1.823251 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976797 0.667060 0.039771 2 1 0 1.768479 1.393851 0.091933 3 6 0 0.976754 -0.667119 0.039979 4 1 0 1.768442 -1.393945 0.091553 5 8 0 -0.314664 -1.147442 -0.125739 6 8 0 -0.314587 1.147467 -0.125701 7 6 0 -1.131729 0.000024 0.121659 8 1 0 -1.450138 0.000020 1.181503 9 1 0 -1.983709 0.000084 -0.561927 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9800174 8.5412471 4.5718728 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.7802784491 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 95 RedAO= T EigKep= 2.22D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_1_3dioxo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000003 -0.006104 0.000009 Ang= 0.70 deg. 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 canonical form, NReq=11363316. 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) = -267.116191959 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000041243 -0.004773126 -0.000516385 2 1 0.000876233 0.000699173 -0.000868049 3 6 -0.000106138 0.004770266 -0.000561964 4 1 0.000892658 -0.000697567 -0.000851924 5 8 -0.000884547 0.000080489 0.003358010 6 8 -0.000897849 -0.000080910 0.003355625 7 6 0.001208864 0.000002942 -0.004275807 8 1 -0.001609693 0.000000726 -0.000581833 9 1 0.000561715 -0.000001993 0.000942326 ------------------------------------------------------------------- Cartesian Forces: Max 0.004773126 RMS 0.001906791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003207884 RMS 0.000983876 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 DE= 6.93D-05 DEPred=-8.45D-05 R=-8.20D-01 Trust test=-8.20D-01 RLast= 4.32D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55168. Iteration 1 RMS(Cart)= 0.03532157 RMS(Int)= 0.00092681 Iteration 2 RMS(Cart)= 0.00104011 RMS(Int)= 0.00033190 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00033190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 0.00138 -0.00059 0.00000 -0.00059 2.03270 R2 2.52123 -0.00321 -0.00006 0.00000 -0.00023 2.52100 R3 2.62246 0.00174 -0.00195 0.00000 -0.00201 2.62045 R4 2.03328 0.00138 -0.00059 0.00000 -0.00059 2.03270 R5 2.62253 0.00174 -0.00197 0.00000 -0.00203 2.62049 R6 2.70269 -0.00184 0.00003 0.00000 0.00017 2.70286 R7 2.70273 -0.00185 0.00002 0.00000 0.00016 2.70289 R8 2.09125 -0.00135 -0.00062 0.00000 -0.00062 2.09063 R9 2.06418 -0.00039 0.00534 0.00000 0.00534 2.06952 A1 2.31243 -0.00039 -0.00444 0.00000 -0.00463 2.30780 A2 2.04501 0.00024 0.00263 0.00000 0.00244 2.04745 A3 1.92428 0.00016 0.00230 0.00000 0.00272 1.92700 A4 2.31243 -0.00039 -0.00444 0.00000 -0.00463 2.30780 A5 1.92423 0.00017 0.00231 0.00000 0.00273 1.92696 A6 2.04499 0.00024 0.00263 0.00000 0.00244 2.04744 A7 1.80625 -0.00054 0.01220 0.00000 0.01322 1.81947 A8 1.80628 -0.00054 0.01219 0.00000 0.01322 1.81950 A9 1.86227 0.00110 0.00614 0.00000 0.00715 1.86942 A10 1.90714 -0.00024 0.00219 0.00000 0.00198 1.90912 A11 1.91493 0.00024 0.00007 0.00000 -0.00019 1.91474 A12 1.90713 -0.00024 0.00221 0.00000 0.00200 1.90913 A13 1.91490 0.00025 0.00005 0.00000 -0.00021 1.91469 A14 1.95512 -0.00102 -0.00997 0.00000 -0.00995 1.94516 D1 -0.00103 0.00001 0.00010 0.00000 0.00010 -0.00093 D2 -3.07985 -0.00028 -0.01242 0.00000 -0.01237 -3.09222 D3 3.07912 0.00029 0.01261 0.00000 0.01256 3.09168 D4 0.00030 -0.00001 0.00010 0.00000 0.00010 0.00040 D5 -2.93887 -0.00032 -0.04368 0.00000 -0.04361 -2.98248 D6 0.25364 -0.00053 -0.05388 0.00000 -0.05372 0.19993 D7 -0.25411 0.00054 0.05373 0.00000 0.05357 -0.20054 D8 2.93950 0.00032 0.04354 0.00000 0.04347 2.98297 D9 0.40587 -0.00060 -0.08660 0.00000 -0.08657 0.31930 D10 -1.65412 -0.00080 -0.09388 0.00000 -0.09401 -1.74813 D11 2.47922 0.00047 -0.08294 0.00000 -0.08279 2.39643 D12 -0.40570 0.00059 0.08666 0.00000 0.08662 -0.31908 D13 1.65429 0.00080 0.09392 0.00000 0.09405 1.74834 D14 -2.47908 -0.00047 0.08299 0.00000 0.08283 -2.39625 Item Value Threshold Converged? Maximum Force 0.003208 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.090429 0.001800 NO RMS Displacement 0.035183 0.001200 NO Predicted change in Energy=-9.328143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194422 0.667566 -1.363956 2 1 0 -0.650752 1.390840 -1.945620 3 6 0 -1.193338 -0.666492 -1.363765 4 1 0 -0.649039 -1.389054 -1.945726 5 8 0 -2.126772 -1.150638 -0.459741 6 8 0 -2.128254 1.150501 -0.459730 7 6 0 -2.513041 -0.000330 0.297437 8 1 0 -1.975868 0.000000 1.264585 9 1 0 -3.598567 -0.000999 0.442257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075656 0.000000 3 C 1.334058 2.205804 0.000000 4 H 2.205807 2.779895 1.075657 0.000000 5 O 2.234445 3.293263 1.386706 2.109191 0.000000 6 O 1.386684 2.109180 2.234459 3.293266 2.301139 7 C 2.223750 3.230291 2.223730 3.230300 1.430290 8 H 2.822327 3.741094 2.822195 3.741128 2.078470 9 H 3.080471 4.040890 3.080539 4.040901 2.073994 6 7 8 9 6 O 0.000000 7 C 1.430306 0.000000 8 H 2.078495 1.106314 0.000000 9 H 2.073971 1.095145 1.819170 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980675 0.667009 0.031686 2 1 0 1.776146 1.389912 0.072583 3 6 0 0.980642 -0.667049 0.031935 4 1 0 1.776110 -1.389983 0.072359 5 8 0 -0.312438 -1.150558 -0.098907 6 8 0 -0.312390 1.150581 -0.098820 7 6 0 -1.139752 0.000012 0.094664 8 1 0 -1.532648 -0.000031 1.128861 9 1 0 -1.950377 0.000087 -0.641698 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9447726 8.5557559 4.5418021 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6149496483 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 95 RedAO= T EigKep= 2.23D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_1_3dioxo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000001 -0.002653 0.000005 Ang= 0.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000002 0.003458 -0.000005 Ang= -0.40 deg. Keep R1 ints in memory in canonical form, NReq=11363316. 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) = -267.116311073 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000221059 -0.006309643 -0.000044693 2 1 0.000672153 0.001195427 -0.000722308 3 6 0.000149865 0.006308340 -0.000098242 4 1 0.000685995 -0.001193141 -0.000710664 5 8 -0.001429152 -0.000569137 0.001879403 6 8 -0.001444051 0.000567214 0.001865950 7 6 0.001157589 0.000001036 -0.001954335 8 1 -0.001401882 0.000003140 -0.000900317 9 1 0.001388423 -0.000003236 0.000685207 ------------------------------------------------------------------- Cartesian Forces: Max 0.006309643 RMS 0.001987101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003991946 RMS 0.000984343 Search for a local minimum. Step number 9 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 6 7 8 9 ITU= 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00412 0.02066 0.02358 0.02603 0.07771 Eigenvalues --- 0.10529 0.11544 0.11871 0.12839 0.15981 Eigenvalues --- 0.22269 0.28012 0.33641 0.34051 0.35056 Eigenvalues --- 0.36054 0.37570 0.38147 0.42423 0.45067 Eigenvalues --- 0.58409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.71648818D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00843 -0.00843 Iteration 1 RMS(Cart)= 0.00255929 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03270 0.00153 0.00000 0.00394 0.00394 2.03663 R2 2.52100 -0.00399 0.00000 -0.00754 -0.00755 2.51346 R3 2.62045 0.00149 -0.00002 0.00341 0.00339 2.62384 R4 2.03270 0.00153 0.00000 0.00394 0.00394 2.03663 R5 2.62049 0.00149 -0.00002 0.00339 0.00337 2.62387 R6 2.70286 -0.00118 0.00000 -0.00235 -0.00234 2.70051 R7 2.70289 -0.00117 0.00000 -0.00236 -0.00236 2.70053 R8 2.09063 -0.00147 -0.00001 -0.00474 -0.00475 2.08588 R9 2.06952 -0.00129 0.00005 -0.00381 -0.00377 2.06576 A1 2.30780 0.00000 -0.00004 0.00212 0.00209 2.30988 A2 2.04745 -0.00045 0.00002 -0.00394 -0.00392 2.04353 A3 1.92700 0.00045 0.00002 0.00186 0.00187 1.92888 A4 2.30780 0.00000 -0.00004 0.00213 0.00209 2.30990 A5 1.92696 0.00045 0.00002 0.00187 0.00189 1.92885 A6 2.04744 -0.00045 0.00002 -0.00394 -0.00391 2.04352 A7 1.81947 -0.00080 0.00011 -0.00352 -0.00342 1.81605 A8 1.81950 -0.00080 0.00011 -0.00353 -0.00343 1.81607 A9 1.86942 0.00072 0.00006 0.00485 0.00489 1.87431 A10 1.90912 0.00002 0.00002 0.00042 0.00043 1.90955 A11 1.91474 0.00006 0.00000 0.00069 0.00069 1.91543 A12 1.90913 0.00001 0.00002 0.00041 0.00042 1.90956 A13 1.91469 0.00007 0.00000 0.00072 0.00071 1.91540 A14 1.94516 -0.00081 -0.00008 -0.00663 -0.00671 1.93845 D1 -0.00093 0.00001 0.00000 0.00046 0.00046 -0.00047 D2 -3.09222 -0.00005 -0.00010 -0.00111 -0.00121 -3.09343 D3 3.09168 0.00005 0.00011 0.00139 0.00150 3.09318 D4 0.00040 -0.00001 0.00000 -0.00018 -0.00018 0.00022 D5 -2.98248 -0.00003 -0.00037 -0.00170 -0.00207 -2.98455 D6 0.19993 -0.00007 -0.00045 -0.00263 -0.00308 0.19684 D7 -0.20054 0.00009 0.00045 0.00291 0.00336 -0.19718 D8 2.98297 0.00003 0.00037 0.00144 0.00181 2.98478 D9 0.31930 -0.00003 -0.00073 -0.00371 -0.00444 0.31486 D10 -1.74813 -0.00046 -0.00079 -0.00717 -0.00797 -1.75610 D11 2.39643 0.00050 -0.00070 0.00035 -0.00035 2.39608 D12 -0.31908 0.00003 0.00073 0.00361 0.00434 -0.31474 D13 1.74834 0.00046 0.00079 0.00708 0.00787 1.75621 D14 -2.39625 -0.00050 0.00070 -0.00043 0.00027 -2.39598 Item Value Threshold Converged? Maximum Force 0.003992 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.009137 0.001800 NO RMS Displacement 0.002561 0.001200 NO Predicted change in Energy=-4.869562D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194652 0.665570 -1.364119 2 1 0 -0.651472 1.391910 -1.946279 3 6 0 -1.193674 -0.664495 -1.364024 4 1 0 -0.649708 -1.390127 -1.946331 5 8 0 -2.125711 -1.151708 -0.457474 6 8 0 -2.127187 1.151576 -0.457453 7 6 0 -2.511823 -0.000325 0.295796 8 1 0 -1.980702 -0.000002 1.263416 9 1 0 -3.595124 -0.001005 0.442209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077741 0.000000 3 C 1.330065 2.204950 0.000000 4 H 2.204955 2.782038 1.077739 0.000000 5 O 2.234139 3.295438 1.388490 2.110005 0.000000 6 O 1.388477 2.110000 2.234151 3.295445 2.303285 7 C 2.221188 3.228951 2.221181 3.228956 1.429050 8 H 2.822198 3.742514 2.822128 3.742521 2.075793 9 H 3.077241 4.038586 3.077282 4.038596 2.071889 6 7 8 9 6 O 0.000000 7 C 1.429057 0.000000 8 H 2.075808 1.103801 0.000000 9 H 2.071877 1.093151 1.811281 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980744 0.665034 0.031204 2 1 0 1.776241 1.391021 0.071833 3 6 0 0.980746 -0.665031 0.031339 4 1 0 1.776256 -1.391016 0.071739 5 8 0 -0.313283 -1.151639 -0.097514 6 8 0 -0.313289 1.151645 -0.097462 7 6 0 -1.137641 -0.000008 0.093177 8 1 0 -1.535369 -0.000041 1.122832 9 1 0 -1.947641 0.000022 -0.640906 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9551141 8.5566837 4.5424742 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6626128149 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_1_3dioxo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000063 -0.000011 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=11363316. 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) = -267.116361789 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000485736 -0.000033899 -0.000450770 2 1 0.000046412 -0.000034244 -0.000049959 3 6 0.000449673 0.000035206 -0.000476600 4 1 0.000053209 0.000034828 -0.000044845 5 8 -0.000445579 0.000258113 0.000476949 6 8 -0.000453167 -0.000259429 0.000468458 7 6 0.000240997 -0.000000590 -0.000622021 8 1 -0.000218245 0.000002329 0.000283418 9 1 -0.000159037 -0.000002313 0.000415368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622021 RMS 0.000312593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680214 RMS 0.000214291 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -5.07D-05 DEPred=-4.87D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 4.2426D-01 6.6772D-02 Trust test= 1.04D+00 RLast= 2.23D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00380 0.02067 0.02359 0.02604 0.07672 Eigenvalues --- 0.10587 0.11589 0.11913 0.12956 0.15982 Eigenvalues --- 0.22274 0.30327 0.33663 0.34344 0.34489 Eigenvalues --- 0.36068 0.37570 0.38101 0.42433 0.46342 Eigenvalues --- 0.56420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.82156560D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04209 -0.03746 -0.00464 Iteration 1 RMS(Cart)= 0.00096469 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03663 0.00003 0.00016 0.00000 0.00016 2.03680 R2 2.51346 -0.00007 -0.00032 0.00019 -0.00013 2.51333 R3 2.62384 0.00068 0.00013 0.00129 0.00142 2.62526 R4 2.03663 0.00003 0.00016 0.00000 0.00016 2.03679 R5 2.62387 0.00068 0.00013 0.00130 0.00143 2.62530 R6 2.70051 -0.00017 -0.00010 -0.00058 -0.00068 2.69984 R7 2.70053 -0.00017 -0.00010 -0.00058 -0.00068 2.69985 R8 2.08588 0.00014 -0.00020 0.00053 0.00033 2.08621 R9 2.06576 0.00021 -0.00013 0.00057 0.00044 2.06619 A1 2.30988 0.00003 0.00007 0.00001 0.00007 2.30996 A2 2.04353 0.00017 -0.00015 0.00053 0.00038 2.04391 A3 1.92888 -0.00020 0.00009 -0.00056 -0.00047 1.92841 A4 2.30990 0.00003 0.00007 -0.00001 0.00006 2.30996 A5 1.92885 -0.00020 0.00009 -0.00052 -0.00043 1.92841 A6 2.04352 0.00017 -0.00015 0.00054 0.00039 2.04391 A7 1.81605 0.00030 -0.00008 0.00046 0.00037 1.81642 A8 1.81607 0.00030 -0.00008 0.00044 0.00035 1.81641 A9 1.87431 -0.00020 0.00024 -0.00039 -0.00016 1.87415 A10 1.90955 0.00013 0.00003 0.00042 0.00045 1.91000 A11 1.91543 0.00016 0.00003 0.00103 0.00106 1.91649 A12 1.90956 0.00012 0.00003 0.00036 0.00039 1.90995 A13 1.91540 0.00016 0.00003 0.00108 0.00111 1.91652 A14 1.93845 -0.00036 -0.00033 -0.00244 -0.00276 1.93568 D1 -0.00047 0.00001 0.00002 0.00027 0.00029 -0.00019 D2 -3.09343 0.00000 -0.00011 0.00003 -0.00007 -3.09350 D3 3.09318 0.00000 0.00012 -0.00018 -0.00006 3.09312 D4 0.00022 -0.00001 -0.00001 -0.00041 -0.00042 -0.00020 D5 -2.98455 0.00000 -0.00029 0.00087 0.00058 -2.98397 D6 0.19684 0.00001 -0.00038 0.00125 0.00087 0.19771 D7 -0.19718 0.00000 0.00039 -0.00061 -0.00022 -0.19740 D8 2.98478 0.00000 0.00028 -0.00079 -0.00051 2.98427 D9 0.31486 -0.00001 -0.00059 0.00138 0.00079 0.31565 D10 -1.75610 -0.00011 -0.00077 0.00093 0.00016 -1.75593 D11 2.39608 0.00016 -0.00040 0.00303 0.00263 2.39871 D12 -0.31474 0.00000 0.00058 -0.00161 -0.00102 -0.31576 D13 1.75621 0.00011 0.00077 -0.00113 -0.00036 1.75585 D14 -2.39598 -0.00016 0.00040 -0.00322 -0.00283 -2.39881 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.004334 0.001800 NO RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-2.568092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194102 0.665533 -1.364537 2 1 0 -0.650613 1.391991 -1.946420 3 6 0 -1.193272 -0.664466 -1.364585 4 1 0 -0.648987 -1.390203 -1.946621 5 8 0 -2.126301 -1.151373 -0.457730 6 8 0 -2.127909 1.151201 -0.457845 7 6 0 -2.512169 -0.000323 0.295495 8 1 0 -1.981350 0.000124 1.263480 9 1 0 -3.595349 -0.001089 0.444503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077826 0.000000 3 C 1.329999 2.205000 0.000000 4 H 2.205000 2.782195 1.077825 0.000000 5 O 2.234377 3.295838 1.389247 2.110993 0.000000 6 O 1.389230 2.110981 2.234361 3.295815 2.302574 7 C 2.221795 3.229568 2.221810 3.229598 1.428691 8 H 2.822942 3.743209 2.823025 3.743388 2.075939 9 H 3.079448 4.040873 3.079422 4.040812 2.072505 6 7 8 9 6 O 0.000000 7 C 1.428700 0.000000 8 H 2.075913 1.103976 0.000000 9 H 2.072531 1.093381 1.809895 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981331 0.664974 0.031412 2 1 0 1.776848 1.391055 0.072255 3 6 0 0.981306 -0.665025 0.031323 4 1 0 1.776804 -1.391140 0.071919 5 8 0 -0.313644 -1.151285 -0.097754 6 8 0 -0.313562 1.151289 -0.097858 7 6 0 -1.137724 0.000035 0.093331 8 1 0 -1.535652 0.000124 1.123097 9 1 0 -1.949826 0.000014 -0.638771 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9472507 8.5605201 4.5415580 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6420695844 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_1_3dioxo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000052 0.000016 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=11363316. 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) = -267.116365073 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000118512 0.000083436 -0.000125114 2 1 -0.000023851 -0.000043327 0.000016792 3 6 0.000125460 -0.000087989 -0.000104406 4 1 -0.000016357 0.000041992 0.000024990 5 8 -0.000145120 0.000157959 0.000086142 6 8 -0.000143519 -0.000156736 0.000113235 7 6 0.000248448 0.000006156 -0.000296001 8 1 -0.000077428 -0.000004291 0.000167795 9 1 -0.000086146 0.000002800 0.000116567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296001 RMS 0.000120556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125944 RMS 0.000064730 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -3.28D-06 DEPred=-2.57D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-03 DXNew= 4.2426D-01 1.7772D-02 Trust test= 1.28D+00 RLast= 5.92D-03 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00372 0.02079 0.02359 0.02603 0.08008 Eigenvalues --- 0.08373 0.11592 0.11922 0.13096 0.15982 Eigenvalues --- 0.22273 0.29003 0.32426 0.33861 0.34685 Eigenvalues --- 0.36067 0.37570 0.38802 0.42416 0.44570 Eigenvalues --- 0.57071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.62945931D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39772 -0.40766 0.00475 0.00519 Iteration 1 RMS(Cart)= 0.00050386 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03680 -0.00005 0.00003 -0.00015 -0.00012 2.03668 R2 2.51333 0.00001 0.00003 -0.00003 0.00000 2.51333 R3 2.62526 0.00012 0.00054 -0.00010 0.00044 2.62570 R4 2.03679 -0.00005 0.00003 -0.00014 -0.00012 2.03668 R5 2.62530 0.00011 0.00055 -0.00015 0.00039 2.62569 R6 2.69984 -0.00011 -0.00025 -0.00037 -0.00061 2.69922 R7 2.69985 -0.00012 -0.00025 -0.00039 -0.00063 2.69922 R8 2.08621 0.00011 0.00018 0.00026 0.00044 2.08665 R9 2.06619 0.00010 0.00018 0.00016 0.00035 2.06654 A1 2.30996 0.00002 0.00003 0.00003 0.00006 2.31002 A2 2.04391 0.00005 0.00018 0.00005 0.00022 2.04414 A3 1.92841 -0.00007 -0.00022 -0.00006 -0.00028 1.92813 A4 2.30996 0.00002 0.00003 0.00004 0.00007 2.31003 A5 1.92841 -0.00007 -0.00021 -0.00010 -0.00030 1.92811 A6 2.04391 0.00005 0.00018 0.00004 0.00022 2.04413 A7 1.81642 0.00009 0.00011 -0.00005 0.00007 1.81650 A8 1.81641 0.00009 0.00010 -0.00001 0.00010 1.81652 A9 1.87415 -0.00004 -0.00015 0.00005 -0.00009 1.87406 A10 1.91000 0.00006 0.00016 0.00055 0.00071 1.91071 A11 1.91649 0.00002 0.00042 -0.00027 0.00014 1.91663 A12 1.90995 0.00007 0.00014 0.00066 0.00080 1.91075 A13 1.91652 0.00001 0.00044 -0.00035 0.00008 1.91660 A14 1.93568 -0.00013 -0.00098 -0.00061 -0.00159 1.93409 D1 -0.00019 0.00000 0.00011 -0.00008 0.00003 -0.00016 D2 -3.09350 0.00002 0.00005 0.00045 0.00050 -3.09301 D3 3.09312 -0.00001 -0.00010 0.00017 0.00007 3.09318 D4 -0.00020 0.00001 -0.00017 0.00070 0.00053 0.00033 D5 -2.98397 0.00001 0.00048 -0.00007 0.00040 -2.98357 D6 0.19771 0.00001 0.00065 -0.00028 0.00038 0.19808 D7 -0.19740 -0.00003 -0.00040 -0.00080 -0.00120 -0.19860 D8 2.98427 -0.00001 -0.00045 -0.00036 -0.00081 2.98346 D9 0.31565 0.00003 0.00081 0.00064 0.00145 0.31710 D10 -1.75593 -0.00006 0.00063 -0.00048 0.00015 -1.75578 D11 2.39871 0.00004 0.00148 0.00010 0.00157 2.40029 D12 -0.31576 -0.00003 -0.00090 -0.00025 -0.00115 -0.31691 D13 1.75585 0.00006 -0.00071 0.00080 0.00009 1.75594 D14 -2.39881 -0.00004 -0.00156 0.00024 -0.00132 -2.40012 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.001713 0.001800 YES RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-4.912535D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0778 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.33 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0778 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.3892 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.4287 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.4287 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.104 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.0934 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 132.3509 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.1076 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.4896 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 132.3509 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.4898 -DE/DX = -0.0001 ! ! A6 A(4,3,5) 117.1074 -DE/DX = 0.0 ! ! A7 A(3,5,7) 104.0735 -DE/DX = 0.0001 ! ! A8 A(1,6,7) 104.0729 -DE/DX = 0.0001 ! ! A9 A(5,7,6) 107.3811 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.4347 -DE/DX = 0.0001 ! ! A11 A(5,7,9) 109.8068 -DE/DX = 0.0 ! ! A12 A(6,7,8) 109.4321 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 109.8082 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.9066 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) -0.0108 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -177.2447 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.2225 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.0115 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -170.9689 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) 11.3279 -DE/DX = 0.0 ! ! D7 D(1,3,5,7) -11.3102 -DE/DX = 0.0 ! ! D8 D(4,3,5,7) 170.986 -DE/DX = 0.0 ! ! D9 D(3,5,7,6) 18.0855 -DE/DX = 0.0 ! ! D10 D(3,5,7,8) -100.6074 -DE/DX = -0.0001 ! ! D11 D(3,5,7,9) 137.436 -DE/DX = 0.0 ! ! D12 D(1,6,7,5) -18.092 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 100.6027 -DE/DX = 0.0001 ! ! D14 D(1,6,7,9) -137.4415 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194102 0.665533 -1.364537 2 1 0 -0.650613 1.391991 -1.946420 3 6 0 -1.193272 -0.664466 -1.364585 4 1 0 -0.648987 -1.390203 -1.946621 5 8 0 -2.126301 -1.151373 -0.457730 6 8 0 -2.127909 1.151201 -0.457845 7 6 0 -2.512169 -0.000323 0.295495 8 1 0 -1.981350 0.000124 1.263480 9 1 0 -3.595349 -0.001089 0.444503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077826 0.000000 3 C 1.329999 2.205000 0.000000 4 H 2.205000 2.782195 1.077825 0.000000 5 O 2.234377 3.295838 1.389247 2.110993 0.000000 6 O 1.389230 2.110981 2.234361 3.295815 2.302574 7 C 2.221795 3.229568 2.221810 3.229598 1.428691 8 H 2.822942 3.743209 2.823025 3.743388 2.075939 9 H 3.079448 4.040873 3.079422 4.040812 2.072505 6 7 8 9 6 O 0.000000 7 C 1.428700 0.000000 8 H 2.075913 1.103976 0.000000 9 H 2.072531 1.093381 1.809895 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981331 0.664974 0.031412 2 1 0 1.776848 1.391055 0.072255 3 6 0 0.981306 -0.665025 0.031323 4 1 0 1.776804 -1.391140 0.071919 5 8 0 -0.313644 -1.151285 -0.097754 6 8 0 -0.313562 1.151289 -0.097858 7 6 0 -1.137724 0.000035 0.093331 8 1 0 -1.535652 0.000124 1.123097 9 1 0 -1.949826 0.000014 -0.638771 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9472507 8.5605201 4.5415580 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17707 -19.17707 -10.29362 -10.23521 -10.23431 Alpha occ. eigenvalues -- -1.10924 -1.01365 -0.76937 -0.65002 -0.61251 Alpha occ. eigenvalues -- -0.53862 -0.50454 -0.45126 -0.44119 -0.38813 Alpha occ. eigenvalues -- -0.36715 -0.35228 -0.33785 -0.19609 Alpha virt. eigenvalues -- 0.03679 0.11481 0.11920 0.13074 0.14028 Alpha virt. eigenvalues -- 0.16650 0.16665 0.19376 0.32256 0.39114 Alpha virt. eigenvalues -- 0.48150 0.51762 0.53213 0.54450 0.57784 Alpha virt. eigenvalues -- 0.60215 0.62277 0.66294 0.72280 0.79522 Alpha virt. eigenvalues -- 0.81544 0.82009 0.85142 0.88793 0.94432 Alpha virt. eigenvalues -- 1.00338 1.02764 1.05529 1.05540 1.13565 Alpha virt. eigenvalues -- 1.21004 1.26362 1.34532 1.39763 1.40746 Alpha virt. eigenvalues -- 1.50493 1.53027 1.67037 1.70330 1.79004 Alpha virt. eigenvalues -- 1.86839 1.87142 1.92568 1.92603 1.94238 Alpha virt. eigenvalues -- 1.94691 2.04665 2.05403 2.06657 2.08210 Alpha virt. eigenvalues -- 2.23202 2.39379 2.40620 2.43170 2.44712 Alpha virt. eigenvalues -- 2.50423 2.51116 2.57002 2.61901 2.66697 Alpha virt. eigenvalues -- 2.71860 2.76477 2.79002 2.82650 2.93723 Alpha virt. eigenvalues -- 3.01321 3.14386 3.23153 3.25754 3.40202 Alpha virt. eigenvalues -- 3.71520 3.93295 4.07565 4.24912 4.43437 Alpha virt. eigenvalues -- 4.60561 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17707 -19.17707 -10.29362 -10.23521 -10.23431 1 1 C 1S -0.00001 0.00000 -0.00010 0.70118 0.70280 2 2S -0.00011 0.00025 -0.00035 0.03420 0.03493 3 2PX 0.00024 -0.00025 -0.00005 -0.00076 -0.00072 4 2PY -0.00007 0.00015 0.00016 0.00046 -0.00007 5 2PZ 0.00002 -0.00004 -0.00001 -0.00003 -0.00006 6 3S 0.00146 -0.00143 0.00057 -0.00456 -0.01149 7 3PX -0.00158 0.00069 -0.00116 0.00022 -0.00029 8 3PY 0.00011 -0.00053 -0.00081 0.00000 0.00304 9 3PZ -0.00014 0.00012 0.00001 -0.00005 0.00000 10 4XX -0.00014 0.00008 0.00018 -0.00646 -0.00606 11 4YY -0.00016 0.00000 -0.00001 -0.00652 -0.00609 12 4ZZ -0.00003 -0.00001 -0.00013 -0.00693 -0.00679 13 4XY -0.00001 -0.00010 0.00002 0.00002 0.00017 14 4XZ -0.00002 0.00000 -0.00001 0.00005 0.00007 15 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00001 16 2 H 1S 0.00006 0.00011 0.00007 -0.00049 -0.00042 17 2S 0.00032 0.00006 0.00067 0.00103 0.00109 18 3PX -0.00002 0.00000 0.00001 0.00015 0.00028 19 3PY -0.00006 0.00002 0.00000 0.00002 0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 21 3 C 1S 0.00001 -0.00001 -0.00010 0.70246 -0.70153 22 2S 0.00019 0.00020 -0.00035 0.03426 -0.03487 23 2PX -0.00031 -0.00016 -0.00005 -0.00076 0.00072 24 2PY -0.00011 -0.00012 -0.00016 -0.00046 -0.00007 25 2PZ -0.00003 -0.00003 -0.00001 -0.00003 0.00006 26 3S -0.00184 -0.00088 0.00057 -0.00458 0.01148 27 3PX 0.00172 0.00015 -0.00116 0.00022 0.00029 28 3PY 0.00027 0.00047 0.00081 0.00000 0.00304 29 3PZ 0.00017 0.00006 0.00001 -0.00005 0.00000 30 4XX 0.00016 0.00003 0.00018 -0.00647 0.00605 31 4YY 0.00016 -0.00005 -0.00001 -0.00653 0.00608 32 4ZZ 0.00003 -0.00002 -0.00013 -0.00695 0.00677 33 4XY 0.00002 0.00010 -0.00002 -0.00002 0.00017 34 4XZ 0.00002 0.00000 -0.00001 0.00005 -0.00007 35 4YZ 0.00001 0.00001 0.00001 -0.00002 -0.00001 36 4 H 1S -0.00002 0.00012 0.00007 -0.00049 0.00042 37 2S -0.00029 0.00016 0.00067 0.00103 -0.00109 38 3PX 0.00002 -0.00001 0.00001 0.00015 -0.00028 39 3PY -0.00007 0.00000 0.00000 -0.00002 0.00007 40 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 41 5 O 1S 0.80751 0.57744 -0.00007 0.00005 0.00004 42 2S 0.02094 0.01508 0.00000 0.00048 -0.00017 43 2PX 0.00025 0.00016 0.00010 -0.00003 0.00001 44 2PY 0.00074 0.00050 0.00001 0.00007 0.00003 45 2PZ 0.00013 0.00011 -0.00001 0.00004 0.00001 46 3S 0.01068 0.00718 0.00125 -0.00204 -0.00022 47 3PX 0.00030 0.00006 -0.00059 -0.00033 0.00087 48 3PY 0.00027 0.00025 -0.00045 -0.00105 0.00021 49 3PZ 0.00010 -0.00001 0.00001 -0.00035 0.00006 50 4XX -0.00666 -0.00474 -0.00023 -0.00017 0.00049 51 4YY -0.00668 -0.00480 -0.00054 0.00017 0.00011 52 4ZZ -0.00663 -0.00468 0.00011 0.00044 -0.00024 53 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0.00000 0.00468 0.00000 92 2S -0.00219 -0.00114 0.00000 0.00124 0.00000 93 3PX -0.00001 -0.00012 0.00000 0.00008 0.00000 94 3PY 0.00000 0.00000 -0.00007 0.00000 0.00004 95 3PZ -0.00004 0.00001 0.00000 0.00003 0.00000 86 87 88 89 90 86 8 H 1S 0.22722 87 2S 0.12951 0.21728 88 3PX 0.00000 0.00000 0.00013 89 3PY 0.00000 0.00000 0.00000 0.00007 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 91 9 H 1S -0.00067 -0.01220 0.00001 0.00000 0.00005 92 2S -0.01122 -0.04505 0.00007 0.00000 0.00002 93 3PX -0.00001 -0.00007 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00007 0.00016 0.00000 0.00000 0.00001 91 92 93 94 95 91 9 H 1S 0.22706 92 2S 0.11728 0.16352 93 3PX 0.00000 0.00000 0.00032 94 3PY 0.00000 0.00000 0.00000 0.00006 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.71013 3 2PX 0.62297 4 2PY 0.76864 5 2PZ 0.64223 6 3S 0.43515 7 3PX 0.10865 8 3PY 0.15493 9 3PZ 0.43562 10 4XX 0.00671 11 4YY 0.00214 12 4ZZ -0.02616 13 4XY 0.01919 14 4XZ 0.00896 15 4YZ 0.00915 16 2 H 1S 0.53265 17 2S 0.33278 18 3PX 0.00554 19 3PY 0.00466 20 3PZ 0.00333 21 3 C 1S 1.99171 22 2S 0.71014 23 2PX 0.62295 24 2PY 0.76865 25 2PZ 0.64222 26 3S 0.43515 27 3PX 0.10864 28 3PY 0.15493 29 3PZ 0.43563 30 4XX 0.00671 31 4YY 0.00214 32 4ZZ -0.02616 33 4XY 0.01919 34 4XZ 0.00896 35 4YZ 0.00915 36 4 H 1S 0.53265 37 2S 0.33277 38 3PX 0.00554 39 3PY 0.00466 40 3PZ 0.00333 41 5 O 1S 1.99239 42 2S 0.90123 43 2PX 0.81687 44 2PY 0.96199 45 2PZ 1.13048 46 3S 1.00932 47 3PX 0.40979 48 3PY 0.56248 49 3PZ 0.68870 50 4XX 0.00972 51 4YY -0.00068 52 4ZZ -0.01477 53 4XY 0.01081 54 4XZ 0.00487 55 4YZ 0.00410 56 6 O 1S 1.99239 57 2S 0.90123 58 2PX 0.81687 59 2PY 0.96201 60 2PZ 1.13047 61 3S 1.00931 62 3PX 0.40978 63 3PY 0.56250 64 3PZ 0.68869 65 4XX 0.00972 66 4YY -0.00069 67 4ZZ -0.01477 68 4XY 0.01081 69 4XZ 0.00487 70 4YZ 0.00410 71 7 C 1S 1.99198 72 2S 0.71777 73 2PX 0.66924 74 2PY 0.52972 75 2PZ 0.77393 76 3S 0.42965 77 3PX 0.16803 78 3PY 0.09215 79 3PZ 0.27932 80 4XX -0.00197 81 4YY 0.00356 82 4ZZ -0.00674 83 4XY 0.02484 84 4XZ 0.01841 85 4YZ 0.01115 86 8 H 1S 0.54398 87 2S 0.34930 88 3PX 0.00234 89 3PY 0.00113 90 3PZ 0.00719 91 9 H 1S 0.54449 92 2S 0.32701 93 3PX 0.00514 94 3PY 0.00107 95 3PZ 0.00478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.763316 0.383789 0.629025 -0.040695 -0.047934 0.250150 2 H 0.383789 0.559851 -0.040697 0.000985 0.002715 -0.033545 3 C 0.629025 -0.040697 4.763310 0.383788 0.250152 -0.047938 4 H -0.040695 0.000985 0.383788 0.559847 -0.033545 0.002715 5 O -0.047934 0.002715 0.250152 -0.033545 8.179499 -0.042225 6 O 0.250150 -0.033545 -0.047938 0.002715 -0.042225 8.179486 7 C -0.059290 0.006112 -0.059296 0.006112 0.264245 0.264254 8 H 0.007264 -0.000049 0.007264 -0.000049 -0.053782 -0.053780 9 H 0.004391 -0.000207 0.004389 -0.000207 -0.031822 -0.031821 7 8 9 1 C -0.059290 0.007264 0.004391 2 H 0.006112 -0.000049 -0.000207 3 C -0.059296 0.007264 0.004389 4 H 0.006112 -0.000049 -0.000207 5 O 0.264245 -0.053782 -0.031822 6 O 0.264254 -0.053780 -0.031821 7 C 4.536412 0.361724 0.380777 8 H 0.361724 0.704175 -0.068827 9 H 0.380777 -0.068827 0.625817 Mulliken charges: 1 1 C 0.109984 2 H 0.121045 3 C 0.110003 4 H 0.121048 5 O -0.487304 6 O -0.487297 7 C 0.298950 8 H 0.096060 9 H 0.117510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.231029 3 C 0.231052 5 O -0.487304 6 O -0.487297 7 C 0.512520 Electronic spatial extent (au): = 296.4910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5825 Y= 0.0000 Z= 0.3873 Tot= 0.6995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0321 YY= -30.8933 ZZ= -29.5280 XY= -0.0003 XZ= 0.0947 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7857 YY= -3.0755 ZZ= -1.7102 XY= -0.0003 XZ= 0.0947 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1385 YYY= -0.0004 ZZZ= -0.8203 XYY= 6.2688 XXY= 0.0002 XXZ= -0.4014 XZZ= -3.2724 YZZ= 0.0001 YYZ= 0.3606 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.8522 YYYY= -155.2628 ZZZZ= -35.1819 XXXY= 0.0002 XXXZ= 3.0492 YYYX= -0.0006 YYYZ= 0.0010 ZZZX= -0.1481 ZZZY= -0.0001 XXYY= -46.8438 XXZZ= -36.6957 YYZZ= -32.3447 XXYZ= 0.0014 YYXZ= 0.0845 ZZXY= 0.0001 N-N= 1.776420695844D+02 E-N=-9.803046078633D+02 KE= 2.647895530521D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177069 29.026920 2 O -19.177065 29.027255 3 O -10.293623 15.889206 4 O -10.235209 15.874276 5 O -10.234308 15.888153 6 O -1.109239 2.292324 7 O -1.013652 2.788191 8 O -0.769368 1.771338 9 O -0.650023 1.927713 10 O -0.612511 1.769033 11 O -0.538616 1.342136 12 O -0.504536 1.277247 13 O -0.451259 1.626902 14 O -0.441195 1.750800 15 O -0.388126 2.027659 16 O -0.367152 2.411234 17 O -0.352285 1.366728 18 O -0.337854 2.361682 19 O -0.196090 1.975981 20 V 0.036795 1.650098 21 V 0.114813 1.822364 22 V 0.119200 1.057978 23 V 0.130741 1.340639 24 V 0.140276 1.817682 25 V 0.166504 1.444263 26 V 0.166654 1.207117 27 V 0.193760 2.507847 28 V 0.322565 1.776984 29 V 0.391143 2.404564 30 V 0.481498 1.804183 31 V 0.517621 2.098189 32 V 0.532131 2.383645 33 V 0.544496 2.645602 34 V 0.577842 1.857289 35 V 0.602154 2.541976 36 V 0.622774 2.172405 37 V 0.662939 1.995750 38 V 0.722804 2.092859 39 V 0.795222 2.586609 40 V 0.815436 2.711971 41 V 0.820086 2.553068 42 V 0.851425 2.307475 43 V 0.887927 2.623983 44 V 0.944316 3.329630 45 V 1.003376 2.463780 46 V 1.027642 2.419519 47 V 1.055285 2.756709 48 V 1.055401 3.065272 49 V 1.135653 2.739401 50 V 1.210040 2.602890 51 V 1.263623 2.952405 52 V 1.345319 2.476060 53 V 1.397630 2.531324 54 V 1.407459 2.795983 55 V 1.504931 2.832117 56 V 1.530272 2.614680 57 V 1.670374 2.806648 58 V 1.703301 2.730205 59 V 1.790039 3.018331 60 V 1.868392 3.466013 61 V 1.871415 3.226049 62 V 1.925675 3.495196 63 V 1.926031 3.218152 64 V 1.942376 3.465518 65 V 1.946912 3.341971 66 V 2.046648 3.110111 67 V 2.054032 3.175119 68 V 2.066572 3.315004 69 V 2.082100 3.500099 70 V 2.232024 3.363026 71 V 2.393785 3.377867 72 V 2.406196 3.853710 73 V 2.431697 3.787245 74 V 2.447125 3.718586 75 V 2.504232 3.808570 76 V 2.511163 3.766731 77 V 2.570024 3.938630 78 V 2.619011 4.267119 79 V 2.666973 3.942507 80 V 2.718601 4.084899 81 V 2.764768 4.197010 82 V 2.790019 4.035656 83 V 2.826503 4.387578 84 V 2.937233 4.252215 85 V 3.013208 4.818909 86 V 3.143861 4.888170 87 V 3.231533 4.968323 88 V 3.257544 5.241989 89 V 3.402024 5.080835 90 V 3.715204 6.260520 91 V 3.932947 10.539534 92 V 4.075651 10.979603 93 V 4.249123 10.261666 94 V 4.434373 9.896310 95 V 4.605607 9.300975 Total kinetic energy from orbitals= 2.647895530521D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d,p)|C3H4O2|TYL214|21 -Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.194101797 4,0.66553283,-1.3645368643|H,-0.650613017,1.3919908876,-1.946419916|C, -1.1932719808,-0.6644655191,-1.3645847561|H,-0.6489874616,-1.390203299 1,-1.9466211923|O,-2.1263012761,-1.1513727347,-0.4577304366|O,-2.12790 93911,1.1512005411,-0.4578450833|C,-2.5121690603,-0.0003227785,0.29549 53392|H,-1.9813498484,0.0001242874,1.2634801641|H,-3.5953491674,-0.001 0892146,0.4445027454||Version=EM64W-G09RevD.01|State=1-A|HF=-267.11636 51|RMSD=2.658e-009|RMSF=1.206e-004|Dipole=0.2642163,0.0001846,-0.07698 1|Quadrupole=0.8043687,-2.2865563,1.4821876,0.0024105,-2.3918914,-0.00 11495|PG=C01 [X(C3H4O2)]||@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 23:03:42 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_1_3dioxo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1941017974,0.66553283,-1.3645368643 H,0,-0.650613017,1.3919908876,-1.946419916 C,0,-1.1932719808,-0.6644655191,-1.3645847561 H,0,-0.6489874616,-1.3902032991,-1.9466211923 O,0,-2.1263012761,-1.1513727347,-0.4577304366 O,0,-2.1279093911,1.1512005411,-0.4578450833 C,0,-2.5121690603,-0.0003227785,0.2954953392 H,0,-1.9813498484,0.0001242874,1.2634801641 H,0,-3.5953491674,-0.0010892146,0.4445027454 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0778 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.33 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0778 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4287 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4287 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.104 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0934 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.3509 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.1076 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 110.4896 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 132.3509 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 110.4898 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.1074 calculate D2E/DX2 analytically ! ! A7 A(3,5,7) 104.0735 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 104.0729 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 107.3811 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.4347 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 109.8068 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 109.4321 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 109.8082 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 110.9066 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0108 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -177.2447 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.2225 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -0.0115 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -170.9689 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,7) 11.3279 calculate D2E/DX2 analytically ! ! D7 D(1,3,5,7) -11.3102 calculate D2E/DX2 analytically ! ! D8 D(4,3,5,7) 170.986 calculate D2E/DX2 analytically ! ! D9 D(3,5,7,6) 18.0855 calculate D2E/DX2 analytically ! ! D10 D(3,5,7,8) -100.6074 calculate D2E/DX2 analytically ! ! D11 D(3,5,7,9) 137.436 calculate D2E/DX2 analytically ! ! D12 D(1,6,7,5) -18.092 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 100.6027 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,9) -137.4415 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 -1.194102 0.665533 -1.364537 2 1 0 -0.650613 1.391991 -1.946420 3 6 0 -1.193272 -0.664466 -1.364585 4 1 0 -0.648987 -1.390203 -1.946621 5 8 0 -2.126301 -1.151373 -0.457730 6 8 0 -2.127909 1.151201 -0.457845 7 6 0 -2.512169 -0.000323 0.295495 8 1 0 -1.981350 0.000124 1.263480 9 1 0 -3.595349 -0.001089 0.444503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077826 0.000000 3 C 1.329999 2.205000 0.000000 4 H 2.205000 2.782195 1.077825 0.000000 5 O 2.234377 3.295838 1.389247 2.110993 0.000000 6 O 1.389230 2.110981 2.234361 3.295815 2.302574 7 C 2.221795 3.229568 2.221810 3.229598 1.428691 8 H 2.822942 3.743209 2.823025 3.743388 2.075939 9 H 3.079448 4.040873 3.079422 4.040812 2.072505 6 7 8 9 6 O 0.000000 7 C 1.428700 0.000000 8 H 2.075913 1.103976 0.000000 9 H 2.072531 1.093381 1.809895 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981331 0.664974 0.031412 2 1 0 1.776848 1.391055 0.072255 3 6 0 0.981306 -0.665025 0.031323 4 1 0 1.776804 -1.391140 0.071919 5 8 0 -0.313644 -1.151285 -0.097754 6 8 0 -0.313562 1.151289 -0.097858 7 6 0 -1.137724 0.000035 0.093331 8 1 0 -1.535652 0.000124 1.123097 9 1 0 -1.949826 0.000014 -0.638771 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9472507 8.5605201 4.5415580 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.854446168913 1.256618889089 0.059360438377 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 1.854446168913 1.256618889089 0.059360438377 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 1.854446168913 1.256618889089 0.059360438377 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.854446168913 1.256618889089 0.059360438377 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.357756355291 2.628712365155 0.136542384320 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.357756355291 2.628712365155 0.136542384320 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 3.357756355291 2.628712365155 0.136542384320 0.1100000000D+01 0.1000000000D+01 Atom C3 Shell 8 S 6 bf 21 - 21 1.854400264711 -1.256714232503 0.059191556698 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 C3 Shell 9 SP 3 bf 22 - 25 1.854400264711 -1.256714232503 0.059191556698 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 C3 Shell 10 SP 1 bf 26 - 29 1.854400264711 -1.256714232503 0.059191556698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 11 D 1 bf 30 - 35 1.854400264711 -1.256714232503 0.059191556698 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 3.357672012835 -2.628873568416 0.135906580114 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 3.357672012835 -2.628873568416 0.135906580114 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 3.357672012835 -2.628873568416 0.135906580114 0.1100000000D+01 0.1000000000D+01 Atom O5 Shell 15 S 6 bf 41 - 41 -0.592701944050 -2.175612469518 -0.184728908163 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 O5 Shell 16 SP 3 bf 42 - 45 -0.592701944050 -2.175612469518 -0.184728908163 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 O5 Shell 17 SP 1 bf 46 - 49 -0.592701944050 -2.175612469518 -0.184728908163 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 18 D 1 bf 50 - 55 -0.592701944050 -2.175612469518 -0.184728908163 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 19 S 6 bf 56 - 56 -0.592545918071 2.175621481948 -0.184924929847 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 20 SP 3 bf 57 - 60 -0.592545918071 2.175621481948 -0.184924929847 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 21 SP 1 bf 61 - 64 -0.592545918071 2.175621481948 -0.184924929847 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 22 D 1 bf 65 - 70 -0.592545918071 2.175621481948 -0.184924929847 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 71 - 71 -2.149987548813 0.000066681858 0.176370818963 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 C7 Shell 24 SP 3 bf 72 - 75 -2.149987548813 0.000066681858 0.176370818963 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 C7 Shell 25 SP 1 bf 76 - 79 -2.149987548813 0.000066681858 0.176370818963 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 80 - 85 -2.149987548813 0.000066681858 0.176370818963 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 86 - 86 -2.901960952122 0.000234498954 2.122346345666 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 87 - 87 -2.901960952122 0.000234498954 2.122346345666 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 29 P 1 bf 88 - 90 -2.901960952122 0.000234498954 2.122346345666 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 30 S 3 bf 91 - 91 -3.684637827908 0.000026574199 -1.207101490253 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 31 S 1 bf 92 - 92 -3.684637827908 0.000026574199 -1.207101490253 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 32 P 1 bf 93 - 95 -3.684637827908 0.000026574199 -1.207101490253 0.1100000000D+01 0.1000000000D+01 There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6420695844 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 95 RedAO= T EigKep= 2.21D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_1_3dioxo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=11363316. 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) = -267.116365073 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 95 NOA= 19 NOB= 19 NVA= 76 NVB= 76 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 canonical form, NReq=11316890. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.81D-15 3.33D-09 XBig12= 4.63D+01 5.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.81D-15 3.33D-09 XBig12= 1.25D+01 9.50D-01. 27 vectors produced by pass 2 Test12= 4.81D-15 3.33D-09 XBig12= 9.96D-02 9.57D-02. 27 vectors produced by pass 3 Test12= 4.81D-15 3.33D-09 XBig12= 2.08D-04 3.48D-03. 27 vectors produced by pass 4 Test12= 4.81D-15 3.33D-09 XBig12= 5.27D-07 1.61D-04. 23 vectors produced by pass 5 Test12= 4.81D-15 3.33D-09 XBig12= 4.72D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 4.81D-15 3.33D-09 XBig12= 4.22D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 4.81D-15 3.33D-09 XBig12= 3.81D-16 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 162 with 30 vectors. Isotropic polarizability for W= 0.000000 33.56 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17707 -19.17707 -10.29362 -10.23521 -10.23431 Alpha occ. eigenvalues -- -1.10924 -1.01365 -0.76937 -0.65002 -0.61251 Alpha occ. eigenvalues -- -0.53862 -0.50454 -0.45126 -0.44119 -0.38813 Alpha occ. eigenvalues -- -0.36715 -0.35228 -0.33785 -0.19609 Alpha virt. eigenvalues -- 0.03679 0.11481 0.11920 0.13074 0.14028 Alpha virt. eigenvalues -- 0.16650 0.16665 0.19376 0.32256 0.39114 Alpha virt. eigenvalues -- 0.48150 0.51762 0.53213 0.54450 0.57784 Alpha virt. eigenvalues -- 0.60215 0.62277 0.66294 0.72280 0.79522 Alpha virt. eigenvalues -- 0.81544 0.82009 0.85142 0.88793 0.94432 Alpha virt. eigenvalues -- 1.00338 1.02764 1.05529 1.05540 1.13565 Alpha virt. eigenvalues -- 1.21004 1.26362 1.34532 1.39763 1.40746 Alpha virt. eigenvalues -- 1.50493 1.53027 1.67037 1.70330 1.79004 Alpha virt. eigenvalues -- 1.86839 1.87142 1.92567 1.92603 1.94238 Alpha virt. eigenvalues -- 1.94691 2.04665 2.05403 2.06657 2.08210 Alpha virt. eigenvalues -- 2.23202 2.39379 2.40620 2.43170 2.44712 Alpha virt. eigenvalues -- 2.50423 2.51116 2.57002 2.61901 2.66697 Alpha virt. eigenvalues -- 2.71860 2.76477 2.79002 2.82650 2.93723 Alpha virt. eigenvalues -- 3.01321 3.14386 3.23153 3.25754 3.40202 Alpha virt. eigenvalues -- 3.71520 3.93295 4.07565 4.24912 4.43437 Alpha virt. eigenvalues -- 4.60561 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17707 -19.17707 -10.29362 -10.23521 -10.23431 1 1 C 1S -0.00001 0.00000 -0.00010 0.70119 0.70280 2 2S -0.00011 0.00025 -0.00035 0.03420 0.03493 3 2PX 0.00024 -0.00025 -0.00005 -0.00076 -0.00072 4 2PY -0.00007 0.00015 0.00016 0.00046 -0.00007 5 2PZ 0.00002 -0.00004 -0.00001 -0.00003 -0.00006 6 3S 0.00146 -0.00143 0.00057 -0.00456 -0.01149 7 3PX -0.00158 0.00070 -0.00116 0.00022 -0.00029 8 3PY 0.00011 -0.00053 -0.00081 0.00000 0.00304 9 3PZ -0.00014 0.00012 0.00001 -0.00005 0.00000 10 4XX -0.00014 0.00008 0.00018 -0.00646 -0.00606 11 4YY -0.00016 0.00000 -0.00001 -0.00652 -0.00609 12 4ZZ -0.00003 -0.00001 -0.00013 -0.00693 -0.00679 13 4XY -0.00001 -0.00010 0.00002 0.00002 0.00017 14 4XZ -0.00002 0.00000 -0.00001 0.00005 0.00007 15 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00001 16 2 H 1S 0.00006 0.00011 0.00007 -0.00049 -0.00042 17 2S 0.00032 0.00006 0.00067 0.00103 0.00109 18 3PX -0.00002 0.00000 0.00001 0.00015 0.00028 19 3PY -0.00006 0.00002 0.00000 0.00002 0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 21 3 C 1S 0.00001 -0.00001 -0.00010 0.70245 -0.70153 22 2S 0.00019 0.00020 -0.00035 0.03426 -0.03487 23 2PX -0.00031 -0.00016 -0.00005 -0.00076 0.00072 24 2PY -0.00011 -0.00012 -0.00016 -0.00046 -0.00007 25 2PZ -0.00004 -0.00003 -0.00001 -0.00003 0.00006 26 3S -0.00184 -0.00088 0.00057 -0.00458 0.01148 27 3PX 0.00172 0.00014 -0.00116 0.00022 0.00029 28 3PY 0.00027 0.00047 0.00081 0.00000 0.00304 29 3PZ 0.00017 0.00006 0.00001 -0.00005 0.00000 30 4XX 0.00016 0.00003 0.00018 -0.00647 0.00605 31 4YY 0.00016 -0.00005 -0.00001 -0.00653 0.00608 32 4ZZ 0.00003 -0.00002 -0.00013 -0.00695 0.00677 33 4XY 0.00002 0.00010 -0.00002 -0.00002 0.00017 34 4XZ 0.00002 0.00000 -0.00001 0.00005 -0.00007 35 4YZ 0.00001 0.00001 0.00001 -0.00002 -0.00001 36 4 H 1S -0.00002 0.00012 0.00007 -0.00049 0.00042 37 2S -0.00029 0.00016 0.00067 0.00103 -0.00109 38 3PX 0.00002 -0.00001 0.00001 0.00015 -0.00028 39 3PY -0.00007 0.00000 0.00000 -0.00002 0.00007 40 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 41 5 O 1S 0.80812 0.57659 -0.00007 0.00005 0.00004 42 2S 0.02096 0.01506 0.00000 0.00048 -0.00017 43 2PX 0.00025 0.00016 0.00010 -0.00003 0.00001 44 2PY 0.00074 0.00050 0.00001 0.00007 0.00003 45 2PZ 0.00013 0.00011 -0.00001 0.00004 0.00001 46 3S 0.01069 0.00717 0.00125 -0.00204 -0.00022 47 3PX 0.00030 0.00006 -0.00059 -0.00033 0.00087 48 3PY 0.00027 0.00025 -0.00045 -0.00105 0.00021 49 3PZ 0.00010 -0.00001 0.00001 -0.00035 0.00006 50 4XX -0.00667 -0.00474 -0.00023 -0.00017 0.00049 51 4YY -0.00668 -0.00480 -0.00054 0.00017 0.00011 52 4ZZ -0.00664 -0.00467 0.00011 0.00044 -0.00024 53 4XY 0.00001 0.00000 0.00024 -0.00010 0.00029 54 4XZ -0.00001 0.00002 0.00002 -0.00006 0.00009 55 4YZ -0.00002 -0.00001 -0.00011 -0.00010 0.00004 56 6 O 1S -0.57657 0.80813 -0.00007 0.00005 -0.00004 57 2S -0.01492 0.02106 0.00000 0.00048 0.00017 58 2PX -0.00018 0.00023 0.00010 -0.00003 -0.00001 59 2PY 0.00053 -0.00072 -0.00001 -0.00007 0.00003 60 2PZ -0.00009 0.00015 -0.00001 0.00004 -0.00001 61 3S -0.00778 0.01025 0.00125 -0.00204 0.00021 62 3PX -0.00026 0.00016 -0.00059 -0.00033 -0.00087 63 3PY 0.00018 -0.00033 0.00045 0.00105 0.00021 64 3PZ -0.00009 0.00002 0.00001 -0.00035 -0.00006 65 4XX 0.00476 -0.00665 -0.00023 -0.00017 -0.00049 66 4YY 0.00476 -0.00671 -0.00054 0.00017 -0.00011 67 4ZZ 0.00475 -0.00658 0.00011 0.00044 0.00024 68 4XY 0.00001 0.00000 -0.00024 0.00010 0.00029 69 4XZ 0.00001 0.00001 0.00002 -0.00006 -0.00009 70 4YZ -0.00001 0.00002 0.00011 0.00010 0.00004 71 7 C 1S 0.00000 0.00003 0.99306 0.00001 0.00000 72 2S 0.00005 0.00032 0.04854 -0.00050 0.00000 73 2PX 0.00004 0.00023 0.00100 0.00015 0.00000 74 2PY -0.00042 0.00007 0.00000 0.00000 -0.00001 75 2PZ -0.00001 -0.00008 -0.00016 -0.00008 0.00000 76 3S -0.00045 -0.00266 -0.01355 0.00288 0.00000 77 3PX -0.00012 -0.00074 -0.00069 0.00212 0.00000 78 3PY 0.00114 -0.00019 0.00000 0.00000 -0.00035 79 3PZ 0.00006 0.00036 -0.00047 0.00031 0.00000 80 4XX 0.00003 0.00021 -0.00862 0.00025 0.00000 81 4YY 0.00006 0.00038 -0.00870 0.00005 0.00000 82 4ZZ 0.00002 0.00012 -0.00874 -0.00006 0.00000 83 4XY -0.00019 0.00003 0.00000 0.00000 0.00007 84 4XZ -0.00001 -0.00003 0.00001 -0.00005 0.00000 85 4YZ 0.00006 -0.00001 0.00000 0.00000 0.00003 86 8 H 1S 0.00002 0.00010 -0.00008 -0.00025 0.00000 87 2S -0.00001 -0.00005 0.00284 -0.00005 0.00000 88 3PX -0.00001 -0.00005 0.00005 -0.00014 0.00000 89 3PY 0.00002 0.00000 0.00000 0.00000 0.00003 90 3PZ 0.00001 0.00007 0.00007 -0.00003 0.00000 91 9 H 1S 0.00002 0.00014 -0.00023 -0.00002 0.00000 92 2S 0.00002 0.00010 0.00227 0.00039 0.00000 93 3PX -0.00001 -0.00006 -0.00005 -0.00009 0.00000 94 3PY 0.00003 0.00000 0.00000 0.00000 0.00001 95 3PZ -0.00001 -0.00004 -0.00008 0.00005 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10924 -1.01365 -0.76937 -0.65002 -0.61251 1 1 C 1S -0.05899 0.04463 -0.13195 -0.06775 -0.09906 2 2S 0.10912 -0.08554 0.26530 0.13717 0.20668 3 2PX -0.07614 0.07572 0.00132 0.11404 -0.00009 4 2PY -0.01039 -0.04749 -0.08353 -0.16569 0.14677 5 2PZ -0.00608 0.00655 -0.00362 0.01941 -0.00563 6 3S 0.03593 0.01233 0.17137 0.10721 0.17319 7 3PX 0.00519 -0.03780 0.00803 0.03122 0.01942 8 3PY 0.00096 -0.02413 -0.01268 -0.02790 0.03482 9 3PZ 0.00112 -0.00287 0.00086 0.00647 0.00068 10 4XX 0.01083 -0.01337 -0.00828 -0.01560 0.00202 11 4YY -0.00201 0.01023 0.00573 0.00602 -0.00822 12 4ZZ -0.00925 0.00679 -0.01420 -0.00429 -0.01048 13 4XY -0.00336 0.00896 0.00012 0.01071 -0.00244 14 4XZ 0.00167 -0.00195 0.00093 -0.00275 0.00200 15 4YZ -0.00063 0.00091 -0.00031 0.00054 -0.00102 16 2 H 1S 0.01272 -0.01455 0.07341 0.04629 0.13093 17 2S -0.00342 0.01267 0.01895 0.01388 0.05978 18 3PX -0.00234 0.00351 -0.00500 -0.00083 -0.00809 19 3PY -0.00080 0.00078 -0.00570 -0.00476 -0.00515 20 3PZ -0.00016 0.00025 -0.00032 0.00016 -0.00051 21 3 C 1S -0.05899 -0.04462 -0.13196 -0.06775 0.09906 22 2S 0.10911 0.08554 0.26530 0.13717 -0.20668 23 2PX -0.07613 -0.07572 0.00132 0.11405 0.00010 24 2PY 0.01039 -0.04749 0.08353 0.16568 0.14677 25 2PZ -0.00607 -0.00654 -0.00360 0.01941 0.00565 26 3S 0.03592 -0.01233 0.17138 0.10721 -0.17319 27 3PX 0.00519 0.03780 0.00804 0.03123 -0.01942 28 3PY -0.00097 -0.02414 0.01268 0.02789 0.03482 29 3PZ 0.00112 0.00286 0.00086 0.00646 -0.00067 30 4XX 0.01083 0.01337 -0.00828 -0.01560 -0.00202 31 4YY -0.00201 -0.01023 0.00573 0.00602 0.00822 32 4ZZ -0.00925 -0.00679 -0.01421 -0.00429 0.01048 33 4XY 0.00336 0.00896 -0.00012 -0.01071 -0.00244 34 4XZ 0.00166 0.00195 0.00093 -0.00275 -0.00199 35 4YZ 0.00063 0.00091 0.00031 -0.00053 -0.00102 36 4 H 1S 0.01272 0.01455 0.07341 0.04629 -0.13093 37 2S -0.00343 -0.01267 0.01895 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0.00000 0.00468 0.00000 92 2S -0.00219 -0.00114 0.00000 0.00124 0.00000 93 3PX -0.00001 -0.00012 0.00000 0.00008 0.00000 94 3PY 0.00000 0.00000 -0.00007 0.00000 0.00004 95 3PZ -0.00004 0.00001 0.00000 0.00003 0.00000 86 87 88 89 90 86 8 H 1S 0.22722 87 2S 0.12951 0.21728 88 3PX 0.00000 0.00000 0.00013 89 3PY 0.00000 0.00000 0.00000 0.00007 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 91 9 H 1S -0.00067 -0.01220 0.00001 0.00000 0.00005 92 2S -0.01122 -0.04505 0.00007 0.00000 0.00002 93 3PX -0.00001 -0.00007 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00007 0.00016 0.00000 0.00000 0.00001 91 92 93 94 95 91 9 H 1S 0.22706 92 2S 0.11728 0.16352 93 3PX 0.00000 0.00000 0.00032 94 3PY 0.00000 0.00000 0.00000 0.00006 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.71013 3 2PX 0.62297 4 2PY 0.76864 5 2PZ 0.64223 6 3S 0.43515 7 3PX 0.10865 8 3PY 0.15493 9 3PZ 0.43562 10 4XX 0.00671 11 4YY 0.00214 12 4ZZ -0.02616 13 4XY 0.01919 14 4XZ 0.00896 15 4YZ 0.00915 16 2 H 1S 0.53265 17 2S 0.33278 18 3PX 0.00554 19 3PY 0.00466 20 3PZ 0.00333 21 3 C 1S 1.99171 22 2S 0.71014 23 2PX 0.62295 24 2PY 0.76865 25 2PZ 0.64222 26 3S 0.43515 27 3PX 0.10864 28 3PY 0.15493 29 3PZ 0.43563 30 4XX 0.00671 31 4YY 0.00214 32 4ZZ -0.02616 33 4XY 0.01919 34 4XZ 0.00896 35 4YZ 0.00915 36 4 H 1S 0.53265 37 2S 0.33277 38 3PX 0.00554 39 3PY 0.00466 40 3PZ 0.00333 41 5 O 1S 1.99239 42 2S 0.90123 43 2PX 0.81687 44 2PY 0.96199 45 2PZ 1.13048 46 3S 1.00932 47 3PX 0.40979 48 3PY 0.56248 49 3PZ 0.68870 50 4XX 0.00972 51 4YY -0.00068 52 4ZZ -0.01477 53 4XY 0.01081 54 4XZ 0.00487 55 4YZ 0.00410 56 6 O 1S 1.99239 57 2S 0.90123 58 2PX 0.81687 59 2PY 0.96201 60 2PZ 1.13047 61 3S 1.00931 62 3PX 0.40978 63 3PY 0.56250 64 3PZ 0.68869 65 4XX 0.00972 66 4YY -0.00069 67 4ZZ -0.01477 68 4XY 0.01081 69 4XZ 0.00487 70 4YZ 0.00410 71 7 C 1S 1.99198 72 2S 0.71777 73 2PX 0.66924 74 2PY 0.52972 75 2PZ 0.77393 76 3S 0.42965 77 3PX 0.16803 78 3PY 0.09215 79 3PZ 0.27932 80 4XX -0.00197 81 4YY 0.00356 82 4ZZ -0.00674 83 4XY 0.02484 84 4XZ 0.01841 85 4YZ 0.01115 86 8 H 1S 0.54398 87 2S 0.34930 88 3PX 0.00234 89 3PY 0.00113 90 3PZ 0.00719 91 9 H 1S 0.54449 92 2S 0.32701 93 3PX 0.00514 94 3PY 0.00107 95 3PZ 0.00478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.763316 0.383789 0.629025 -0.040695 -0.047934 0.250150 2 H 0.383789 0.559851 -0.040697 0.000985 0.002715 -0.033545 3 C 0.629025 -0.040697 4.763310 0.383788 0.250152 -0.047938 4 H -0.040695 0.000985 0.383788 0.559847 -0.033545 0.002715 5 O -0.047934 0.002715 0.250152 -0.033545 8.179499 -0.042225 6 O 0.250150 -0.033545 -0.047938 0.002715 -0.042225 8.179486 7 C -0.059290 0.006112 -0.059296 0.006112 0.264245 0.264254 8 H 0.007264 -0.000049 0.007264 -0.000049 -0.053782 -0.053780 9 H 0.004391 -0.000207 0.004389 -0.000207 -0.031822 -0.031821 7 8 9 1 C -0.059290 0.007264 0.004391 2 H 0.006112 -0.000049 -0.000207 3 C -0.059296 0.007264 0.004389 4 H 0.006112 -0.000049 -0.000207 5 O 0.264245 -0.053782 -0.031822 6 O 0.264254 -0.053780 -0.031821 7 C 4.536413 0.361724 0.380777 8 H 0.361724 0.704175 -0.068827 9 H 0.380777 -0.068827 0.625816 Mulliken charges: 1 1 C 0.109984 2 H 0.121045 3 C 0.110004 4 H 0.121048 5 O -0.487304 6 O -0.487297 7 C 0.298950 8 H 0.096060 9 H 0.117510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.231029 3 C 0.231052 5 O -0.487304 6 O -0.487297 7 C 0.512520 APT charges: 1 1 C 0.235964 2 H 0.083798 3 C 0.235975 4 H 0.083801 5 O -0.631944 6 O -0.631930 7 C 0.763127 8 H -0.094749 9 H -0.044041 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.319761 3 C 0.319776 5 O -0.631944 6 O -0.631930 7 C 0.624337 Electronic spatial extent (au): = 296.4910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5825 Y= 0.0000 Z= 0.3873 Tot= 0.6995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0321 YY= -30.8933 ZZ= -29.5280 XY= -0.0003 XZ= 0.0947 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7857 YY= -3.0755 ZZ= -1.7102 XY= -0.0003 XZ= 0.0947 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1385 YYY= -0.0004 ZZZ= -0.8203 XYY= 6.2688 XXY= 0.0002 XXZ= -0.4014 XZZ= -3.2724 YZZ= 0.0001 YYZ= 0.3606 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.8522 YYYY= -155.2628 ZZZZ= -35.1818 XXXY= 0.0002 XXXZ= 3.0492 YYYX= -0.0006 YYYZ= 0.0010 ZZZX= -0.1481 ZZZY= -0.0001 XXYY= -46.8438 XXZZ= -36.6957 YYZZ= -32.3447 XXYZ= 0.0014 YYXZ= 0.0845 ZZXY= 0.0001 N-N= 1.776420695844D+02 E-N=-9.803046077512D+02 KE= 2.647895527611D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177069 29.026920 2 O -19.177065 29.027255 3 O -10.293623 15.889206 4 O -10.235209 15.874276 5 O -10.234308 15.888153 6 O -1.109239 2.292323 7 O -1.013652 2.788191 8 O -0.769368 1.771338 9 O -0.650024 1.927713 10 O -0.612511 1.769033 11 O -0.538616 1.342136 12 O -0.504536 1.277247 13 O -0.451259 1.626902 14 O -0.441195 1.750800 15 O -0.388126 2.027659 16 O -0.367152 2.411234 17 O -0.352285 1.366728 18 O -0.337854 2.361682 19 O -0.196090 1.975981 20 V 0.036795 1.650098 21 V 0.114813 1.822365 22 V 0.119200 1.057977 23 V 0.130741 1.340639 24 V 0.140276 1.817682 25 V 0.166504 1.444263 26 V 0.166654 1.207117 27 V 0.193760 2.507847 28 V 0.322565 1.776984 29 V 0.391143 2.404564 30 V 0.481498 1.804183 31 V 0.517621 2.098189 32 V 0.532131 2.383644 33 V 0.544496 2.645602 34 V 0.577842 1.857289 35 V 0.602154 2.541976 36 V 0.622774 2.172405 37 V 0.662939 1.995750 38 V 0.722804 2.092859 39 V 0.795222 2.586609 40 V 0.815436 2.711971 41 V 0.820086 2.553068 42 V 0.851425 2.307475 43 V 0.887927 2.623983 44 V 0.944316 3.329630 45 V 1.003376 2.463780 46 V 1.027642 2.419519 47 V 1.055285 2.756710 48 V 1.055401 3.065272 49 V 1.135653 2.739401 50 V 1.210040 2.602890 51 V 1.263623 2.952405 52 V 1.345319 2.476060 53 V 1.397630 2.531324 54 V 1.407459 2.795983 55 V 1.504931 2.832117 56 V 1.530272 2.614680 57 V 1.670374 2.806648 58 V 1.703301 2.730205 59 V 1.790039 3.018331 60 V 1.868392 3.466013 61 V 1.871415 3.226049 62 V 1.925675 3.495196 63 V 1.926030 3.218152 64 V 1.942376 3.465518 65 V 1.946912 3.341971 66 V 2.046648 3.110111 67 V 2.054032 3.175119 68 V 2.066572 3.315004 69 V 2.082100 3.500099 70 V 2.232024 3.363026 71 V 2.393785 3.377867 72 V 2.406196 3.853710 73 V 2.431697 3.787245 74 V 2.447125 3.718586 75 V 2.504232 3.808570 76 V 2.511163 3.766731 77 V 2.570024 3.938630 78 V 2.619011 4.267120 79 V 2.666973 3.942507 80 V 2.718601 4.084899 81 V 2.764768 4.197010 82 V 2.790019 4.035656 83 V 2.826503 4.387578 84 V 2.937233 4.252215 85 V 3.013208 4.818909 86 V 3.143861 4.888170 87 V 3.231533 4.968323 88 V 3.257544 5.241990 89 V 3.402024 5.080835 90 V 3.715204 6.260520 91 V 3.932947 10.539534 92 V 4.075651 10.979603 93 V 4.249123 10.261666 94 V 4.434373 9.896310 95 V 4.605607 9.300975 Total kinetic energy from orbitals= 2.647895527611D+02 Exact polarizability: 40.493 0.000 37.831 -0.079 0.001 22.350 Approx polarizability: 52.403 0.001 69.231 0.478 0.002 31.050 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.2157 -0.0002 0.0011 0.0014 4.4495 8.8208 Low frequencies --- 150.0367 509.8904 717.2028 Diagonal vibrational polarizability: 4.9542830 3.8961951 16.9428285 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 -- 150.0367 509.8904 717.2028 Red. masses -- 2.6161 4.4133 1.7005 Frc consts -- 0.0347 0.6760 0.5154 IR Inten -- 11.3080 0.1281 35.5367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.10 -0.01 0.00 0.33 0.04 0.00 0.09 2 1 -0.03 0.00 0.21 -0.03 0.01 0.59 0.00 0.08 -0.68 3 6 -0.02 0.00 0.10 0.01 0.00 -0.33 0.04 0.00 0.09 4 1 -0.03 0.00 0.21 0.03 0.01 -0.59 0.00 -0.08 -0.68 5 8 -0.01 0.02 -0.18 0.01 -0.03 0.18 0.00 0.12 -0.02 6 8 -0.01 -0.02 -0.18 -0.01 -0.03 -0.18 0.00 -0.12 -0.02 7 6 0.06 0.00 0.18 0.00 0.07 0.00 -0.06 0.00 0.00 8 1 0.55 0.00 0.37 0.00 0.13 0.00 -0.11 0.00 -0.01 9 1 -0.25 0.00 0.54 0.00 -0.03 0.00 -0.05 0.00 -0.02 4 5 6 A A A Frequencies -- 724.6196 788.9744 884.9012 Red. masses -- 2.6382 1.2839 8.1972 Frc consts -- 0.8162 0.4709 3.7819 IR Inten -- 20.6203 0.1882 14.6874 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.08 0.00 -0.01 -0.11 0.19 0.33 0.00 2 1 -0.12 0.17 0.60 -0.06 0.01 0.70 0.21 0.33 0.18 3 6 0.09 0.01 -0.08 0.00 -0.01 0.11 -0.19 0.33 0.00 4 1 -0.12 -0.17 0.60 0.06 0.01 -0.70 -0.21 0.33 -0.18 5 8 -0.01 0.20 0.01 0.01 0.00 0.00 -0.28 -0.17 0.00 6 8 -0.01 -0.20 0.01 -0.01 0.00 0.00 0.28 -0.17 0.00 7 6 -0.10 0.00 0.04 0.00 0.02 0.00 0.00 -0.27 0.00 8 1 -0.27 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 9 1 -0.06 0.00 -0.03 0.00 -0.01 0.00 0.00 0.24 0.00 7 8 9 A A A Frequencies -- 941.3699 1007.8231 1021.8539 Red. masses -- 3.5291 4.5120 5.4304 Frc consts -- 1.8426 2.7001 3.3409 IR Inten -- 90.5450 17.6491 16.5511 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.02 0.32 0.03 -0.01 0.22 0.00 0.02 2 1 0.32 -0.33 0.10 0.49 -0.16 0.00 0.32 -0.08 -0.01 3 6 -0.05 -0.03 -0.02 -0.32 0.03 0.01 0.22 0.00 0.02 4 1 -0.32 -0.33 -0.10 -0.49 -0.16 0.00 0.32 0.08 -0.01 5 8 -0.02 0.19 0.04 0.18 -0.04 0.00 0.02 -0.17 -0.07 6 8 0.02 0.19 -0.04 -0.18 -0.04 0.00 0.01 0.17 -0.07 7 6 0.00 -0.34 0.00 0.00 0.13 0.00 -0.45 0.00 0.12 8 1 0.00 -0.17 0.00 0.00 -0.39 0.00 -0.50 0.00 0.08 9 1 0.00 -0.58 0.00 0.00 -0.12 0.00 -0.39 0.00 0.05 10 11 12 A A A Frequencies -- 1117.9721 1161.6051 1204.6478 Red. masses -- 1.7469 1.5670 2.3531 Frc consts -- 1.2864 1.2458 2.0119 IR Inten -- 32.8142 14.5601 170.4466 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.06 0.01 -0.02 -0.03 -0.01 -0.11 0.02 -0.01 2 1 -0.30 0.54 -0.02 0.14 -0.22 0.03 -0.50 0.43 -0.04 3 6 0.11 -0.06 0.01 -0.02 0.03 -0.01 -0.11 -0.02 -0.01 4 1 -0.30 -0.54 -0.02 0.14 0.22 0.03 -0.50 -0.43 -0.04 5 8 -0.08 -0.04 0.02 0.04 0.03 0.05 0.17 -0.02 0.00 6 8 -0.08 0.04 0.02 0.04 -0.03 0.05 0.17 0.02 0.00 7 6 0.04 0.00 -0.10 -0.09 0.00 -0.16 -0.12 0.00 0.03 8 1 0.33 0.00 0.02 0.57 0.00 0.09 -0.05 0.00 0.05 9 1 -0.21 0.00 0.17 -0.59 0.00 0.37 -0.10 0.00 0.02 13 14 15 A A A Frequencies -- 1214.6417 1312.7227 1459.2166 Red. masses -- 1.0792 1.2757 1.3673 Frc consts -- 0.9381 1.2952 1.7154 IR Inten -- 0.8279 2.2372 7.7061 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.08 -0.06 0.01 0.06 -0.04 0.01 2 1 -0.05 0.09 0.00 -0.40 0.46 -0.04 -0.12 0.17 -0.01 3 6 -0.03 0.00 -0.01 -0.08 -0.06 -0.01 -0.06 -0.04 -0.01 4 1 0.05 0.09 0.00 0.40 0.46 0.04 0.12 0.17 0.01 5 8 -0.01 -0.02 -0.03 -0.02 0.04 0.01 0.05 0.02 0.00 6 8 0.01 -0.02 0.03 0.02 0.04 -0.01 -0.05 0.02 0.00 7 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 8 1 0.00 0.63 0.00 0.00 -0.44 0.00 0.00 0.70 0.00 9 1 0.00 -0.76 0.00 0.00 -0.17 0.00 0.00 0.62 0.00 16 17 18 A A A Frequencies -- 1553.3378 1702.5269 2961.3516 Red. masses -- 1.1049 5.8173 1.0718 Frc consts -- 1.5708 9.9349 5.5380 IR Inten -- 6.5534 30.3297 125.1950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.07 0.46 -0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.52 -0.05 0.05 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.52 0.05 0.05 0.00 0.00 0.00 5 8 0.01 -0.01 0.00 0.03 0.04 0.01 0.00 0.00 0.00 6 8 0.01 0.01 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 7 6 0.09 0.00 -0.02 -0.03 0.00 -0.01 0.04 0.00 -0.07 8 1 -0.65 0.00 -0.27 -0.03 0.00 0.00 -0.33 0.00 0.92 9 1 -0.44 0.00 0.54 -0.06 0.00 0.03 -0.12 0.00 -0.14 19 20 21 A A A Frequencies -- 3102.0899 3293.1976 3319.0423 Red. masses -- 1.0978 1.0884 1.1133 Frc consts -- 6.2242 6.9544 7.2258 IR Inten -- 48.8614 2.1557 1.2074 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 1 -0.01 0.00 0.00 -0.52 -0.47 -0.03 0.51 0.48 0.03 3 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 4 1 -0.01 0.00 0.00 0.52 -0.47 0.03 0.51 -0.48 0.03 5 8 0.00 0.00 0.00 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 6 0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 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 -- 201.70902 210.82144 397.38372 X 0.00012 0.99999 -0.00422 Y 1.00000 -0.00012 0.00001 Z -0.00001 0.00422 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42940 0.41084 0.21796 Rotational constants (GHZ): 8.94725 8.56052 4.54156 Zero-point vibrational energy 180331.2 (Joules/Mol) 43.10019 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 215.87 733.62 1031.89 1042.56 1135.16 (Kelvin) 1273.17 1354.42 1450.03 1470.22 1608.51 1671.29 1733.22 1747.60 1888.71 2099.48 2234.90 2449.55 4260.72 4463.21 4738.17 4775.36 Zero-point correction= 0.068685 (Hartree/Particle) Thermal correction to Energy= 0.072938 Thermal correction to Enthalpy= 0.073883 Thermal correction to Gibbs Free Energy= 0.041645 Sum of electronic and zero-point Energies= -267.047681 Sum of electronic and thermal Energies= -267.043427 Sum of electronic and thermal Enthalpies= -267.042483 Sum of electronic and thermal Free Energies= -267.074720 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.770 14.251 67.849 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.339 Vibrational 43.992 8.290 4.770 Vibration 1 0.618 1.903 2.672 Vibration 2 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.698945D-19 -19.155557 -44.107301 Total V=0 0.273569D+13 12.437066 28.637403 Vib (Bot) 0.625210D-31 -31.203974 -71.849805 Vib (Bot) 1 0.135145D+01 0.130799 0.301177 Vib (Bot) 2 0.319490D+00 -0.495543 -1.141029 Vib (V=0) 0.244709D+01 0.388650 0.894899 Vib (V=0) 1 0.194098D+01 0.288020 0.663191 Vib (V=0) 2 0.109336D+01 0.038762 0.089254 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465341D+05 4.667772 10.747941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118507 0.000083437 -0.000125105 2 1 -0.000023852 -0.000043329 0.000016794 3 6 0.000125451 -0.000087997 -0.000104396 4 1 -0.000016360 0.000041998 0.000024994 5 8 -0.000145105 0.000157933 0.000086120 6 8 -0.000143511 -0.000156707 0.000113219 7 6 0.000248459 0.000006158 -0.000296013 8 1 -0.000077424 -0.000004291 0.000167813 9 1 -0.000086165 0.000002800 0.000116573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296013 RMS 0.000120554 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125948 RMS 0.000064727 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 --- 0.00274 0.01160 0.02203 0.03491 0.08229 Eigenvalues --- 0.09183 0.10296 0.10583 0.11419 0.11967 Eigenvalues --- 0.20685 0.26417 0.26588 0.29079 0.31977 Eigenvalues --- 0.34700 0.37823 0.38316 0.38854 0.42429 Eigenvalues --- 0.58758 Angle between quadratic step and forces= 58.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061683 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03680 -0.00005 0.00000 -0.00015 -0.00015 2.03665 R2 2.51333 0.00001 0.00000 0.00008 0.00008 2.51342 R3 2.62526 0.00012 0.00000 0.00038 0.00038 2.62564 R4 2.03679 -0.00005 0.00000 -0.00015 -0.00015 2.03665 R5 2.62530 0.00011 0.00000 0.00034 0.00034 2.62564 R6 2.69984 -0.00011 0.00000 -0.00069 -0.00069 2.69915 R7 2.69985 -0.00012 0.00000 -0.00070 -0.00070 2.69915 R8 2.08621 0.00011 0.00000 0.00050 0.00050 2.08672 R9 2.06619 0.00010 0.00000 0.00037 0.00037 2.06656 A1 2.30996 0.00002 0.00000 0.00017 0.00017 2.31013 A2 2.04391 0.00005 0.00000 0.00015 0.00015 2.04407 A3 1.92841 -0.00007 0.00000 -0.00034 -0.00034 1.92807 A4 2.30996 0.00002 0.00000 0.00017 0.00017 2.31013 A5 1.92841 -0.00007 0.00000 -0.00034 -0.00034 1.92807 A6 2.04391 0.00005 0.00000 0.00016 0.00016 2.04407 A7 1.81642 0.00009 0.00000 0.00007 0.00007 1.81650 A8 1.81641 0.00009 0.00000 0.00008 0.00008 1.81650 A9 1.87415 -0.00004 0.00000 -0.00013 -0.00013 1.87403 A10 1.91000 0.00006 0.00000 0.00063 0.00063 1.91062 A11 1.91649 0.00002 0.00000 0.00024 0.00024 1.91673 A12 1.90995 0.00007 0.00000 0.00067 0.00067 1.91062 A13 1.91652 0.00001 0.00000 0.00021 0.00021 1.91673 A14 1.93568 -0.00013 0.00000 -0.00157 -0.00157 1.93412 D1 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D2 -3.09350 0.00002 0.00000 0.00044 0.00044 -3.09307 D3 3.09312 -0.00001 0.00000 -0.00005 -0.00005 3.09307 D4 -0.00020 0.00001 0.00000 0.00020 0.00020 0.00000 D5 -2.98397 0.00001 0.00000 0.00067 0.00067 -2.98330 D6 0.19771 0.00001 0.00000 0.00087 0.00087 0.19857 D7 -0.19740 -0.00003 0.00000 -0.00117 -0.00117 -0.19857 D8 2.98427 -0.00001 0.00000 -0.00097 -0.00097 2.98330 D9 0.31565 0.00003 0.00000 0.00173 0.00173 0.31739 D10 -1.75593 -0.00006 0.00000 0.00066 0.00066 -1.75527 D11 2.39871 0.00004 0.00000 0.00205 0.00205 2.40076 D12 -0.31576 -0.00003 0.00000 -0.00162 -0.00162 -0.31739 D13 1.75585 0.00006 0.00000 -0.00058 -0.00058 1.75527 D14 -2.39881 -0.00004 0.00000 -0.00195 -0.00195 -2.40076 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.002236 0.001800 NO RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-4.948947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d,p)|C3H4O2|TYL214|21 -Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|C,-1.1941017974,0.66553283,-1. 3645368643|H,-0.650613017,1.3919908876,-1.946419916|C,-1.1932719808,-0 .6644655191,-1.3645847561|H,-0.6489874616,-1.3902032991,-1.9466211923| O,-2.1263012761,-1.1513727347,-0.4577304366|O,-2.1279093911,1.15120054 11,-0.4578450833|C,-2.5121690603,-0.0003227785,0.2954953392|H,-1.98134 98484,0.0001242874,1.2634801641|H,-3.5953491674,-0.0010892146,0.444502 7454||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1163651|RMSD=1.585e-0 09|RMSF=1.206e-004|ZeroPoint=0.0686845|Thermal=0.0729384|Dipole=0.2642 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 23:04:43 2017.