Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3460. 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 01-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex2\dioxoleblyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=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=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------- dioxoleblyp ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.18323 0.0005 0.00002 H -1.76096 0.00059 -0.93306 H -1.76064 0.00075 0.93332 O -0.3081 -1.16651 0. O -0.30709 1.16673 -0.00008 C 1.00576 0.67236 0.00012 H 1.73908 1.44931 -0.00017 C 1.00515 -0.67317 -0.00002 H 1.73795 -1.45059 -0.00016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0975 estimate D2E/DX2 ! ! R2 R(1,3) 1.0975 estimate D2E/DX2 ! ! R3 R(1,4) 1.4587 estimate D2E/DX2 ! ! R4 R(1,5) 1.4587 estimate D2E/DX2 ! ! R5 R(4,8) 1.4029 estimate D2E/DX2 ! ! R6 R(5,6) 1.4028 estimate D2E/DX2 ! ! R7 R(6,7) 1.0684 estimate D2E/DX2 ! ! R8 R(6,8) 1.3455 estimate D2E/DX2 ! ! R9 R(8,9) 1.0684 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.4912 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.414 estimate D2E/DX2 ! ! A3 A(2,1,5) 108.4258 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4115 estimate D2E/DX2 ! ! A5 A(3,1,5) 108.4143 estimate D2E/DX2 ! ! A6 A(4,1,5) 106.2185 estimate D2E/DX2 ! ! A7 A(1,4,8) 106.2762 estimate D2E/DX2 ! ! A8 A(1,5,6) 106.2814 estimate D2E/DX2 ! ! A9 A(5,6,7) 112.711 estimate D2E/DX2 ! ! A10 A(5,6,8) 110.6083 estimate D2E/DX2 ! ! A11 A(7,6,8) 136.6806 estimate D2E/DX2 ! ! A12 A(4,8,6) 110.6156 estimate D2E/DX2 ! ! A13 A(4,8,9) 112.7183 estimate D2E/DX2 ! ! A14 A(6,8,9) 136.6662 estimate D2E/DX2 ! ! D1 D(2,1,4,8) 116.3491 estimate D2E/DX2 ! ! D2 D(3,1,4,8) -116.327 estimate D2E/DX2 ! ! D3 D(5,1,4,8) 0.0038 estimate D2E/DX2 ! ! D4 D(2,1,5,6) -116.3489 estimate D2E/DX2 ! ! D5 D(3,1,5,6) 116.3174 estimate D2E/DX2 ! ! D6 D(4,1,5,6) -0.0115 estimate D2E/DX2 ! ! D7 D(1,4,8,6) 0.0057 estimate D2E/DX2 ! ! D8 D(1,4,8,9) -179.9925 estimate D2E/DX2 ! ! D9 D(1,5,6,7) 179.9861 estimate D2E/DX2 ! ! D10 D(1,5,6,8) 0.0156 estimate D2E/DX2 ! ! D11 D(5,6,8,4) -0.0136 estimate D2E/DX2 ! ! D12 D(5,6,8,9) 179.9839 estimate D2E/DX2 ! ! D13 D(7,6,8,4) -179.974 estimate D2E/DX2 ! ! D14 D(7,6,8,9) 0.0236 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 -1.183225 0.000501 0.000016 2 1 0 -1.760962 0.000591 -0.933064 3 1 0 -1.760640 0.000752 0.933322 4 8 0 -0.308101 -1.166511 -0.000004 5 8 0 -0.307088 1.166733 -0.000079 6 6 0 1.005760 0.672364 0.000121 7 1 0 1.739079 1.449306 -0.000167 8 6 0 1.005146 -0.673171 -0.000016 9 1 0 1.737946 -1.450591 -0.000161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097460 0.000000 3 H 1.097483 1.866386 0.000000 4 O 1.458684 2.084114 2.084099 0.000000 5 O 1.458668 2.084250 2.084122 2.333244 0.000000 6 C 2.289772 2.996141 2.995813 2.260020 1.402844 7 H 3.261732 3.901200 3.900993 3.321663 2.065586 8 C 2.289716 2.995979 2.995808 1.402855 2.259913 9 H 3.261734 3.901102 3.901012 2.065674 3.321528 6 7 8 9 6 C 0.000000 7 H 1.068361 0.000000 8 C 1.345535 2.245789 0.000000 9 H 2.245670 2.899897 1.068353 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 1.183225 -0.000503 0.000016 2 1 0 1.760962 -0.000594 -0.933064 3 1 0 1.760640 -0.000755 0.933322 4 8 0 0.308103 1.166510 -0.000004 5 8 0 0.307086 -1.166734 -0.000079 6 6 0 -1.005761 -0.672362 0.000121 7 1 0 -1.739082 -1.449303 -0.000167 8 6 0 -1.005145 0.673173 -0.000016 9 1 0 -1.737943 1.450594 -0.000161 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6855429 8.3680183 4.3919388 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.235971052619 -0.000951037164 0.000030633455 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 2.235971052619 -0.000951037164 0.000030633455 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 2.235971052619 -0.000951037164 0.000030633455 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.235971052619 -0.000951037164 0.000030633455 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.327735759133 -0.001123155896 -1.763235026618 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 3.327735759133 -0.001123155896 -1.763235026618 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 3.327127266749 -0.001427400665 1.763723371634 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 3.327127266749 -0.001427400665 1.763723371634 0.1612777588D+00 0.1000000000D+01 Atom O4 Shell 9 S 6 bf 20 - 20 0.582230487875 2.204385131823 -0.000007161067 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 O4 Shell 10 SP 3 bf 21 - 24 0.582230487875 2.204385131823 -0.000007161067 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 O4 Shell 11 SP 1 bf 25 - 28 0.582230487875 2.204385131823 -0.000007161067 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 12 D 1 bf 29 - 34 0.582230487875 2.204385131823 -0.000007161067 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 0.580307942923 -2.204807025785 -0.000148890527 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 14 SP 3 bf 36 - 39 0.580307942923 -2.204807025785 -0.000148890527 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 15 SP 1 bf 40 - 43 0.580307942923 -2.204807025785 -0.000148890527 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 0.580307942923 -2.204807025785 -0.000148890527 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -1.900613482661 -1.270580363826 0.000229054699 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 C6 Shell 18 SP 3 bf 51 - 54 -1.900613482661 -1.270580363826 0.000229054699 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 C6 Shell 19 SP 1 bf 55 - 58 -1.900613482661 -1.270580363826 0.000229054699 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -1.900613482661 -1.270580363826 0.000229054699 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.286388308642 -2.738785371307 -0.000315186427 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.286388308642 -2.738785371307 -0.000315186427 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 -1.899448431833 1.272112286210 -0.000029837781 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 C8 Shell 24 SP 3 bf 68 - 71 -1.899448431833 1.272112286210 -0.000029837781 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 C8 Shell 25 SP 1 bf 72 - 75 -1.899448431833 1.272112286210 -0.000029837781 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 -1.899448431833 1.272112286210 -0.000029837781 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.284236992376 2.741225768253 -0.000303848070 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.284236992376 2.741225768253 -0.000303848070 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3564459366 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= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 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=7023223. 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) = -267.106638953 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17361 -19.17361 -10.29570 -10.23691 -10.23610 Alpha occ. eigenvalues -- -1.09076 -1.00143 -0.76509 -0.64610 -0.61214 Alpha occ. eigenvalues -- -0.53389 -0.50157 -0.44687 -0.43642 -0.38899 Alpha occ. eigenvalues -- -0.35566 -0.34935 -0.34078 -0.19196 Alpha virt. eigenvalues -- 0.03769 0.10295 0.11416 0.12123 0.14661 Alpha virt. eigenvalues -- 0.15794 0.16654 0.17930 0.32460 0.38304 Alpha virt. eigenvalues -- 0.48025 0.51549 0.52297 0.53607 0.58376 Alpha virt. eigenvalues -- 0.59643 0.62277 0.68281 0.73443 0.81360 Alpha virt. eigenvalues -- 0.82008 0.83614 0.87417 0.89749 0.96951 Alpha virt. eigenvalues -- 0.98996 1.02681 1.05114 1.06929 1.14508 Alpha virt. eigenvalues -- 1.20203 1.36132 1.39301 1.41130 1.45095 Alpha virt. eigenvalues -- 1.53333 1.57860 1.67365 1.71419 1.86914 Alpha virt. eigenvalues -- 1.90652 1.90912 1.93915 1.99404 2.03635 Alpha virt. eigenvalues -- 2.17797 2.17852 2.18712 2.21495 2.34547 Alpha virt. eigenvalues -- 2.38419 2.52196 2.52895 2.67726 2.70607 Alpha virt. eigenvalues -- 2.73197 2.82460 2.87581 3.08715 3.91605 Alpha virt. eigenvalues -- 3.97633 4.13500 4.29653 4.34972 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17361 -19.17361 -10.29570 -10.23691 -10.23610 1 1 C 1S 0.00001 0.00002 0.99306 0.00001 0.00000 2 2S 0.00014 0.00024 0.04847 -0.00051 0.00000 3 2PX -0.00013 -0.00023 -0.00091 -0.00014 0.00000 4 2PY 0.00035 -0.00020 0.00000 0.00000 -0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00136 -0.00240 -0.01380 0.00257 0.00000 7 3PX 0.00041 0.00073 0.00070 -0.00165 0.00000 8 3PY -0.00096 0.00054 0.00000 0.00000 -0.00040 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00011 0.00020 -0.00874 0.00027 0.00000 11 4YY 0.00021 0.00038 -0.00878 0.00001 0.00000 12 4ZZ 0.00002 0.00004 -0.00871 -0.00014 0.00000 13 4XY -0.00021 0.00012 0.00000 0.00000 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00008 0.00014 -0.00016 -0.00012 0.00000 17 2S 0.00003 0.00005 0.00266 0.00007 0.00000 18 3 H 1S 0.00008 0.00014 -0.00016 -0.00012 0.00000 19 2S 0.00003 0.00005 0.00266 0.00007 0.00000 20 4 O 1S 0.95638 0.26623 -0.00008 0.00004 -0.00006 21 2S 0.02483 0.00697 -0.00008 0.00039 0.00004 22 2PX -0.00027 -0.00006 -0.00009 0.00004 0.00001 23 2PY -0.00085 -0.00022 -0.00001 -0.00007 0.00003 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.01229 0.00324 0.00170 -0.00157 0.00089 26 3PX -0.00028 0.00002 0.00059 0.00022 0.00069 27 3PY -0.00035 -0.00018 0.00023 0.00092 0.00005 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00787 -0.00219 -0.00027 -0.00021 -0.00054 30 4YY -0.00788 -0.00224 -0.00055 0.00013 -0.00016 31 4ZZ -0.00780 -0.00214 0.00004 0.00039 0.00016 32 4XY 0.00002 -0.00001 0.00025 -0.00010 -0.00027 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 O 1S -0.26623 0.95638 -0.00008 0.00004 0.00006 36 2S -0.00687 0.02486 -0.00008 0.00039 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0.53837 19 2S 0.30523 20 4 O 1S 1.99242 21 2S 0.90339 22 2PX 0.80779 23 2PY 0.95078 24 2PZ 1.13705 25 3S 1.00786 26 3PX 0.40742 27 3PY 0.56885 28 3PZ 0.70008 29 4XX 0.01065 30 4YY -0.00018 31 4ZZ -0.01525 32 4XY 0.01065 33 4XZ 0.00434 34 4YZ 0.00338 35 5 O 1S 1.99242 36 2S 0.90338 37 2PX 0.80771 38 2PY 0.95088 39 2PZ 1.13705 40 3S 1.00783 41 3PX 0.40731 42 3PY 0.56896 43 3PZ 0.70007 44 4XX 0.01066 45 4YY -0.00019 46 4ZZ -0.01525 47 4XY 0.01066 48 4XZ 0.00434 49 4YZ 0.00338 50 6 C 1S 1.99165 51 2S 0.70982 52 2PX 0.61233 53 2PY 0.76879 54 2PZ 0.64385 55 3S 0.45720 56 3PX 0.11469 57 3PY 0.15773 58 3PZ 0.44780 59 4XX 0.01078 60 4YY 0.01114 61 4ZZ -0.02645 62 4XY 0.02000 63 4XZ 0.00854 64 4YZ 0.00868 65 7 H 1S 0.53012 66 2S 0.30450 67 8 C 1S 1.99165 68 2S 0.70981 69 2PX 0.61223 70 2PY 0.76890 71 2PZ 0.64384 72 3S 0.45721 73 3PX 0.11463 74 3PY 0.15783 75 3PZ 0.44780 76 4XX 0.01078 77 4YY 0.01116 78 4ZZ -0.02645 79 4XY 0.01998 80 4XZ 0.00855 81 4YZ 0.00867 82 9 H 1S 0.53012 83 2S 0.30451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.663768 0.360191 0.360200 0.253355 0.253392 -0.055764 2 H 0.360191 0.617803 -0.061076 -0.041519 -0.041512 0.005028 3 H 0.360200 -0.061076 0.617851 -0.041538 -0.041535 0.005022 4 O 0.253355 -0.041519 -0.041538 8.187919 -0.038938 -0.041505 5 O 0.253392 -0.041512 -0.041535 -0.038938 8.187888 0.246129 6 C -0.055764 0.005028 0.005022 -0.041505 0.246129 4.821812 7 H 0.006294 -0.000176 -0.000177 0.002622 -0.037300 0.373809 8 C -0.055757 0.005021 0.005030 0.246130 -0.041524 0.621770 9 H 0.006295 -0.000176 -0.000176 -0.037298 0.002623 -0.039749 7 8 9 1 C 0.006294 -0.055757 0.006295 2 H -0.000176 0.005021 -0.000176 3 H -0.000177 0.005030 -0.000176 4 O 0.002622 0.246130 -0.037298 5 O -0.037300 -0.041524 0.002623 6 C 0.373809 0.621770 -0.039749 7 H 0.528707 -0.039742 0.000582 8 C -0.039742 4.821855 0.373807 9 H 0.000582 0.373807 0.528724 Mulliken charges: 1 1 C 0.208026 2 H 0.156416 3 H 0.156400 4 O -0.489228 5 O -0.489222 6 C 0.063446 7 H 0.165382 8 C 0.063411 9 H 0.165369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.520842 4 O -0.489228 5 O -0.489222 6 C 0.228828 8 C 0.228780 Electronic spatial extent (au): = 302.7866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4471 Y= 0.0000 Z= -0.0003 Tot= 0.4471 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0994 YY= -30.8896 ZZ= -29.3182 XY= -0.0028 XZ= 0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6697 YY= -3.1206 ZZ= -1.5491 XY= -0.0028 XZ= 0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4901 YYY= 0.0072 ZZZ= -0.0008 XYY= -6.8249 XXY= -0.0069 XXZ= -0.0024 XZZ= 3.9313 YZZ= -0.0015 YYZ= -0.0008 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3840 YYYY= -158.7164 ZZZZ= -33.6623 XXXY= 0.0101 XXXZ= 0.0001 YYYX= -0.0069 YYYZ= 0.0002 ZZZX= 0.0008 ZZZY= 0.0002 XXYY= -47.7122 XXZZ= -36.4931 YYZZ= -32.9684 XXYZ= 0.0001 YYXZ= 0.0017 ZZXY= 0.0008 N-N= 1.753564459366D+02 E-N=-9.757160039959D+02 KE= 2.646223682396D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173611 29.027876 2 O -19.173606 29.027838 3 O -10.295700 15.889685 4 O -10.236906 15.875318 5 O -10.236103 15.888009 6 O -1.090756 2.291571 7 O -1.001426 2.777696 8 O -0.765090 1.739536 9 O -0.646105 1.928470 10 O -0.612141 1.724803 11 O -0.533890 1.301979 12 O -0.501567 1.205799 13 O -0.446870 1.660419 14 O -0.436420 1.807230 15 O -0.388988 2.025499 16 O -0.355664 1.398208 17 O -0.349348 2.521872 18 O -0.340781 2.228470 19 O -0.191964 1.990907 20 V 0.037691 1.664331 21 V 0.102950 1.948646 22 V 0.114156 1.028307 23 V 0.121231 1.629650 24 V 0.146606 1.775481 25 V 0.157944 1.346927 26 V 0.166541 1.065522 27 V 0.179301 2.418502 28 V 0.324599 1.871214 29 V 0.383040 2.390445 30 V 0.480253 1.824848 31 V 0.515492 2.419871 32 V 0.522973 1.950863 33 V 0.536069 2.561906 34 V 0.583757 1.890589 35 V 0.596428 2.522780 36 V 0.622774 2.149556 37 V 0.682811 2.093334 38 V 0.734432 2.126095 39 V 0.813598 2.616011 40 V 0.820080 2.622590 41 V 0.836142 2.754909 42 V 0.874172 2.484963 43 V 0.897490 2.613354 44 V 0.969514 3.534481 45 V 0.989965 2.258417 46 V 1.026812 2.788442 47 V 1.051144 2.596043 48 V 1.069293 3.152027 49 V 1.145079 2.830186 50 V 1.202029 2.595398 51 V 1.361322 3.180867 52 V 1.393009 2.542788 53 V 1.411301 2.499982 54 V 1.450953 2.692071 55 V 1.533331 2.854812 56 V 1.578604 2.692739 57 V 1.673649 2.901752 58 V 1.714188 2.723406 59 V 1.869143 3.335008 60 V 1.906521 3.536580 61 V 1.909120 3.936502 62 V 1.939152 3.435692 63 V 1.994039 3.354942 64 V 2.036351 3.788128 65 V 2.177969 3.729106 66 V 2.178519 3.845172 67 V 2.187120 3.416186 68 V 2.214946 3.410384 69 V 2.345472 3.592794 70 V 2.384186 3.668576 71 V 2.521961 3.762741 72 V 2.528951 4.279645 73 V 2.677256 4.351472 74 V 2.706068 4.250570 75 V 2.731965 4.860020 76 V 2.824603 4.584487 77 V 2.875805 4.580828 78 V 3.087155 4.786449 79 V 3.916055 10.587012 80 V 3.976326 10.873152 81 V 4.134998 10.246054 82 V 4.296534 10.179963 83 V 4.349724 9.998630 Total kinetic energy from orbitals= 2.646223682396D+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 0.034728863 -0.000029025 0.000033582 2 1 -0.005474668 0.000018610 0.005617567 3 1 -0.005483166 0.000005337 -0.005631506 4 8 -0.002176792 0.012619925 -0.000010038 5 8 -0.002234082 -0.012592496 0.000000027 6 6 -0.019673397 -0.017745503 -0.000033069 7 1 0.009968819 0.000467507 0.000008126 8 6 -0.019616117 0.017748768 0.000010226 9 1 0.009960542 -0.000493123 0.000005085 ------------------------------------------------------------------- Cartesian Forces: Max 0.034728863 RMS 0.010984461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020450984 RMS 0.006507481 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 --- 0.01062 0.02021 0.02411 0.02642 0.07754 Eigenvalues --- 0.10078 0.11301 0.11674 0.16000 0.16000 Eigenvalues --- 0.22530 0.23577 0.33962 0.33965 0.35167 Eigenvalues --- 0.36250 0.37438 0.37439 0.42882 0.44654 Eigenvalues --- 0.53521 RFO step: Lambda=-5.40129263D-03 EMin= 1.06236777D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02514900 RMS(Int)= 0.00068031 Iteration 2 RMS(Cart)= 0.00064239 RMS(Int)= 0.00023219 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07390 -0.00189 0.00000 -0.00549 -0.00549 2.06841 R2 2.07394 -0.00190 0.00000 -0.00552 -0.00552 2.06842 R3 2.75651 -0.01466 0.00000 -0.03870 -0.03856 2.71795 R4 2.75648 -0.01468 0.00000 -0.03875 -0.03861 2.71787 R5 2.65101 -0.01020 0.00000 -0.02239 -0.02246 2.62856 R6 2.65099 -0.01017 0.00000 -0.02233 -0.02239 2.62860 R7 2.01891 0.00718 0.00000 0.01891 0.01891 2.03782 R8 2.54269 -0.02045 0.00000 -0.03636 -0.03654 2.50616 R9 2.01889 0.00719 0.00000 0.01893 0.01893 2.03783 A1 2.03316 -0.00754 0.00000 -0.07470 -0.07468 1.95848 A2 1.89218 0.00104 0.00000 0.01398 0.01342 1.90561 A3 1.89239 0.00101 0.00000 0.01374 0.01318 1.90557 A4 1.89214 0.00104 0.00000 0.01403 0.01347 1.90560 A5 1.89219 0.00103 0.00000 0.01398 0.01342 1.90560 A6 1.85386 0.00452 0.00000 0.02778 0.02755 1.88142 A7 1.85487 -0.00459 0.00000 -0.02112 -0.02088 1.83399 A8 1.85496 -0.00462 0.00000 -0.02122 -0.02098 1.83398 A9 1.96718 0.00581 0.00000 0.03861 0.03867 2.00585 A10 1.93048 0.00236 0.00000 0.00735 0.00722 1.93770 A11 2.38553 -0.00817 0.00000 -0.04596 -0.04590 2.33963 A12 1.93061 0.00233 0.00000 0.00721 0.00708 1.93768 A13 1.96730 0.00581 0.00000 0.03857 0.03863 2.00594 A14 2.38527 -0.00814 0.00000 -0.04577 -0.04571 2.33956 D1 2.03068 0.00401 0.00000 0.03727 0.03760 2.06828 D2 -2.03029 -0.00403 0.00000 -0.03729 -0.03762 -2.06791 D3 0.00007 0.00001 0.00000 0.00014 0.00014 0.00021 D4 -2.03067 -0.00403 0.00000 -0.03728 -0.03761 -2.06828 D5 2.03012 0.00403 0.00000 0.03748 0.03782 2.06794 D6 -0.00020 0.00000 0.00000 0.00002 0.00002 -0.00018 D7 0.00010 -0.00001 0.00000 -0.00026 -0.00026 -0.00016 D8 -3.14146 -0.00001 0.00000 -0.00027 -0.00027 3.14146 D9 3.14135 0.00000 0.00000 0.00014 0.00015 3.14150 D10 0.00027 0.00000 0.00000 -0.00019 -0.00019 0.00008 D11 -0.00024 0.00001 0.00000 0.00029 0.00029 0.00005 D12 3.14131 0.00001 0.00000 0.00030 0.00030 -3.14158 D13 -3.14114 -0.00001 0.00000 -0.00020 -0.00019 -3.14133 D14 0.00041 -0.00001 0.00000 -0.00019 -0.00018 0.00023 Item Value Threshold Converged? Maximum Force 0.020451 0.000450 NO RMS Force 0.006507 0.000300 NO Maximum Displacement 0.070157 0.001800 NO RMS Displacement 0.025501 0.001200 NO Predicted change in Energy=-2.781639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159972 0.000469 0.000063 2 1 0 -1.770488 0.000758 -0.908409 3 1 0 -1.770227 0.000687 0.908719 4 8 0 -0.312974 -1.161958 -0.000104 5 8 0 -0.312082 1.162193 -0.000047 6 6 0 0.986136 0.662696 -0.000032 7 1 0 1.761477 1.412180 -0.000194 8 6 0 0.985620 -0.663505 -0.000026 9 1 0 1.760426 -1.413546 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094555 0.000000 3 H 1.094562 1.817127 0.000000 4 O 1.438277 2.073951 2.073955 0.000000 5 O 1.438235 2.073885 2.073919 2.324152 0.000000 6 C 2.245957 2.976959 2.976847 2.239877 1.390996 7 H 3.244656 3.910466 3.910418 3.305985 2.088574 8 C 2.245980 2.977001 2.976854 1.390971 2.239912 9 H 3.244713 3.910603 3.910414 2.088609 3.306013 6 7 8 9 6 C 0.000000 7 H 1.078369 0.000000 8 C 1.326201 2.215948 0.000000 9 H 2.215921 2.825727 1.078372 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 1.156062 0.000236 0.000091 2 1 0 1.766579 0.000321 -0.908381 3 1 0 1.766317 0.000392 0.908747 4 8 0 0.308353 1.162145 -0.000076 5 8 0 0.308884 -1.162007 -0.000019 6 6 0 -0.989640 -0.663304 -0.000004 7 1 0 -1.764521 -1.413263 -0.000166 8 6 0 -0.989935 0.662897 0.000003 9 1 0 -1.765201 1.412463 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8930434 8.5023275 4.4747223 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.0024685582 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= 83 RedAO= T EigKep= 2.17D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex2\dioxoleblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000013 -0.000317 Ang= 0.04 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=7023223. 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) = -267.109881646 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 0.008737308 -0.000010095 -0.000004364 2 1 -0.003230936 -0.000004542 -0.000235194 3 1 -0.003227879 -0.000000799 0.000237029 4 8 -0.000691339 0.005508283 0.000005473 5 8 -0.000670147 -0.005509272 -0.000000975 6 6 -0.002487307 0.006110379 -0.000003751 7 1 0.002030961 -0.002194547 0.000006433 8 6 -0.002486642 -0.006088883 -0.000002924 9 1 0.002025981 0.002189474 -0.000001728 ------------------------------------------------------------------- Cartesian Forces: Max 0.008737308 RMS 0.003124285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003632804 RMS 0.001553684 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= -3.24D-03 DEPred=-2.78D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9280D-01 Trust test= 1.17D+00 RLast= 1.64D-01 DXMaxT set to 4.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.02036 0.02376 0.02620 0.07373 Eigenvalues --- 0.08613 0.11608 0.11962 0.14015 0.16000 Eigenvalues --- 0.22521 0.24552 0.33170 0.33963 0.34721 Eigenvalues --- 0.36269 0.37439 0.38005 0.42863 0.44601 Eigenvalues --- 0.56977 RFO step: Lambda=-3.90308208D-04 EMin= 1.05733113D-02 Quartic linear search produced a step of 0.22469. Iteration 1 RMS(Cart)= 0.01304123 RMS(Int)= 0.00016149 Iteration 2 RMS(Cart)= 0.00014486 RMS(Int)= 0.00006637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06841 0.00200 -0.00123 0.00808 0.00685 2.07526 R2 2.06842 0.00200 -0.00124 0.00809 0.00685 2.07527 R3 2.71795 -0.00295 -0.00866 -0.00436 -0.01299 2.70496 R4 2.71787 -0.00292 -0.00868 -0.00428 -0.01292 2.70495 R5 2.62856 -0.00139 -0.00505 0.00014 -0.00492 2.62364 R6 2.62860 -0.00141 -0.00503 0.00010 -0.00495 2.62365 R7 2.03782 -0.00006 0.00425 -0.00327 0.00098 2.03881 R8 2.50616 0.00120 -0.00821 0.00914 0.00089 2.50704 R9 2.03783 -0.00007 0.00425 -0.00328 0.00098 2.03881 A1 1.95848 -0.00253 -0.01678 -0.01611 -0.03286 1.92561 A2 1.90561 0.00077 0.00302 0.00580 0.00867 1.91427 A3 1.90557 0.00078 0.00296 0.00595 0.00876 1.91433 A4 1.90560 0.00077 0.00303 0.00579 0.00866 1.91426 A5 1.90560 0.00077 0.00301 0.00583 0.00869 1.91430 A6 1.88142 -0.00049 0.00619 -0.00702 -0.00090 1.88052 A7 1.83399 0.00141 -0.00469 0.00908 0.00446 1.83845 A8 1.83398 0.00142 -0.00471 0.00913 0.00448 1.83847 A9 2.00585 0.00363 0.00869 0.01881 0.02752 2.03337 A10 1.93770 -0.00117 0.00162 -0.00564 -0.00405 1.93365 A11 2.33963 -0.00246 -0.01031 -0.01317 -0.02347 2.31616 A12 1.93768 -0.00116 0.00159 -0.00555 -0.00399 1.93369 A13 2.00594 0.00362 0.00868 0.01873 0.02743 2.03337 A14 2.33956 -0.00246 -0.01027 -0.01318 -0.02344 2.31613 D1 2.06828 0.00107 0.00845 0.00625 0.01481 2.08309 D2 -2.06791 -0.00107 -0.00845 -0.00625 -0.01481 -2.08272 D3 0.00021 0.00000 0.00003 -0.00007 -0.00004 0.00016 D4 -2.06828 -0.00107 -0.00845 -0.00630 -0.01485 -2.08313 D5 2.06794 0.00107 0.00850 0.00608 0.01468 2.08262 D6 -0.00018 0.00000 0.00000 -0.00007 -0.00006 -0.00024 D7 -0.00016 0.00000 -0.00006 0.00020 0.00014 -0.00002 D8 3.14146 0.00000 -0.00006 0.00008 0.00002 3.14148 D9 3.14150 0.00000 0.00003 0.00014 0.00018 -3.14151 D10 0.00008 0.00000 -0.00004 0.00020 0.00015 0.00023 D11 0.00005 0.00000 0.00007 -0.00026 -0.00019 -0.00014 D12 -3.14158 0.00000 0.00007 -0.00011 -0.00004 3.14156 D13 -3.14133 -0.00001 -0.00004 -0.00019 -0.00022 -3.14155 D14 0.00023 0.00000 -0.00004 -0.00004 -0.00008 0.00015 Item Value Threshold Converged? Maximum Force 0.003633 0.000450 NO RMS Force 0.001554 0.000300 NO Maximum Displacement 0.033645 0.001800 NO RMS Displacement 0.013053 0.001200 NO Predicted change in Energy=-3.239565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157614 0.000468 0.000048 2 1 0 -1.785088 0.000651 -0.901215 3 1 0 -1.784744 0.000731 0.901557 4 8 0 -0.314149 -1.156029 -0.000057 5 8 0 -0.313228 1.156288 -0.000142 6 6 0 0.984544 0.662957 -0.000028 7 1 0 1.777657 1.394376 -0.000059 8 6 0 0.984000 -0.663713 -0.000083 9 1 0 1.776537 -1.395756 -0.000053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098180 0.000000 3 H 1.098185 1.802772 0.000000 4 O 1.431405 2.076934 2.076933 0.000000 5 O 1.431400 2.076969 2.076952 2.312317 0.000000 6 C 2.242260 2.986913 2.986696 2.235020 1.388376 7 H 3.249430 3.930357 3.930122 3.298518 2.104398 8 C 2.242242 2.986849 2.986701 1.388368 2.234995 9 H 3.249413 3.930295 3.930114 2.104385 3.298492 6 7 8 9 6 C 0.000000 7 H 1.078890 0.000000 8 C 1.326670 2.205816 0.000000 9 H 2.205800 2.790133 1.078890 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 1.153165 -0.000102 0.000094 2 1 0 1.780639 -0.000090 -0.901169 3 1 0 1.780294 -0.000170 0.901603 4 8 0 0.309341 1.156134 -0.000011 5 8 0 0.309137 -1.156183 -0.000096 6 6 0 -0.988788 -0.663254 0.000017 7 1 0 -1.781675 -1.394919 -0.000014 8 6 0 -0.988655 0.663416 -0.000037 9 1 0 -1.781419 1.395214 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813755 8.5829413 4.4918740 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3272336014 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= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex2\dioxoleblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000001 0.000152 Ang= -0.02 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=7023223. 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) = -267.110211048 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 0.001497422 -0.000005388 0.000002772 2 1 -0.000258618 0.000004985 -0.000488119 3 1 -0.000261096 0.000001839 0.000488838 4 8 0.000072248 0.000041795 -0.000006750 5 8 0.000066322 -0.000036002 0.000002531 6 6 -0.000334626 0.002665573 -0.000010602 7 1 -0.000229709 -0.000453135 0.000000413 8 6 -0.000322967 -0.002671941 0.000011240 9 1 -0.000228975 0.000452273 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.002671941 RMS 0.000812939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001989273 RMS 0.000434460 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= -3.29D-04 DEPred=-3.24D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 8.2879D-01 2.2088D-01 Trust test= 1.02D+00 RLast= 7.36D-02 DXMaxT set to 4.93D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02034 0.02357 0.02607 0.07286 Eigenvalues --- 0.08703 0.11653 0.12010 0.13521 0.16000 Eigenvalues --- 0.22526 0.25230 0.32220 0.33963 0.34736 Eigenvalues --- 0.36260 0.37439 0.38092 0.42843 0.44226 Eigenvalues --- 0.58471 RFO step: Lambda=-1.67157847D-05 EMin= 1.05640383D-02 Quartic linear search produced a step of 0.04868. Iteration 1 RMS(Cart)= 0.00113789 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07526 0.00055 0.00033 0.00146 0.00180 2.07706 R2 2.07527 0.00055 0.00033 0.00147 0.00180 2.07707 R3 2.70496 -0.00013 -0.00063 -0.00057 -0.00120 2.70376 R4 2.70495 -0.00014 -0.00063 -0.00059 -0.00122 2.70373 R5 2.62364 -0.00060 -0.00024 -0.00134 -0.00158 2.62206 R6 2.62365 -0.00060 -0.00024 -0.00134 -0.00158 2.62207 R7 2.03881 -0.00048 0.00005 -0.00121 -0.00116 2.03764 R8 2.50704 0.00199 0.00004 0.00361 0.00365 2.51070 R9 2.03881 -0.00048 0.00005 -0.00121 -0.00116 2.03765 A1 1.92561 0.00008 -0.00160 0.00051 -0.00109 1.92452 A2 1.91427 -0.00021 0.00042 -0.00087 -0.00045 1.91382 A3 1.91433 -0.00022 0.00043 -0.00095 -0.00053 1.91380 A4 1.91426 -0.00021 0.00042 -0.00087 -0.00045 1.91382 A5 1.91430 -0.00022 0.00042 -0.00089 -0.00047 1.91383 A6 1.88052 0.00080 -0.00004 0.00312 0.00307 1.88359 A7 1.83845 -0.00030 0.00022 -0.00183 -0.00161 1.83684 A8 1.83847 -0.00030 0.00022 -0.00185 -0.00163 1.83684 A9 2.03337 0.00023 0.00134 0.00066 0.00200 2.03538 A10 1.93365 -0.00010 -0.00020 0.00030 0.00011 1.93376 A11 2.31616 -0.00013 -0.00114 -0.00097 -0.00211 2.31405 A12 1.93369 -0.00011 -0.00019 0.00025 0.00006 1.93375 A13 2.03337 0.00023 0.00134 0.00068 0.00202 2.03539 A14 2.31613 -0.00013 -0.00114 -0.00094 -0.00208 2.31405 D1 2.08309 0.00009 0.00072 0.00031 0.00103 2.08412 D2 -2.08272 -0.00009 -0.00072 -0.00017 -0.00089 -2.08361 D3 0.00016 0.00000 0.00000 0.00011 0.00010 0.00027 D4 -2.08313 -0.00009 -0.00072 -0.00023 -0.00095 -2.08408 D5 2.08262 0.00009 0.00071 0.00032 0.00104 2.08366 D6 -0.00024 0.00000 0.00000 0.00003 0.00003 -0.00021 D7 -0.00002 0.00000 0.00001 -0.00022 -0.00021 -0.00023 D8 3.14148 0.00000 0.00000 -0.00006 -0.00006 3.14142 D9 -3.14151 0.00000 0.00001 -0.00003 -0.00002 -3.14153 D10 0.00023 0.00000 0.00001 -0.00017 -0.00016 0.00007 D11 -0.00014 0.00001 -0.00001 0.00025 0.00024 0.00010 D12 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14156 D13 -3.14155 0.00000 -0.00001 0.00008 0.00007 -3.14148 D14 0.00015 0.00000 0.00000 -0.00011 -0.00011 0.00004 Item Value Threshold Converged? Maximum Force 0.001989 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.003388 0.001800 NO RMS Displacement 0.001138 0.001200 YES Predicted change in Energy=-9.078622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155821 0.000461 0.000054 2 1 0 -1.784332 0.000738 -0.901646 3 1 0 -1.783988 0.000684 0.902003 4 8 0 -0.314500 -1.156809 -0.000136 5 8 0 -0.313603 1.157062 -0.000096 6 6 0 0.983347 0.663915 -0.000083 7 1 0 1.777533 1.393261 -0.000122 8 6 0 0.982829 -0.664687 -0.000029 9 1 0 1.776449 -1.394650 0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099131 0.000000 3 H 1.099138 1.803649 0.000000 4 O 1.430767 2.076787 2.076786 0.000000 5 O 1.430755 2.076757 2.076782 2.313872 0.000000 6 C 2.239690 2.985409 2.985260 2.235944 1.387542 7 H 3.247223 3.929217 3.929062 3.298402 2.104433 8 C 2.239698 2.985445 2.985239 1.387532 2.235957 9 H 3.247236 3.929284 3.929025 2.104432 3.298417 6 7 8 9 6 C 0.000000 7 H 1.078275 0.000000 8 C 1.328603 2.206061 0.000000 9 H 2.206061 2.787911 1.078276 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 1.151163 0.000074 0.000105 2 1 0 1.779673 0.000086 -0.901595 3 1 0 1.779329 0.000141 0.902054 4 8 0 0.309308 1.156957 -0.000085 5 8 0 0.309477 -1.156915 -0.000045 6 6 0 -0.987700 -0.664365 -0.000031 7 1 0 -1.781550 -1.394076 -0.000070 8 6 0 -0.987793 0.664237 0.000022 9 1 0 -1.781750 1.393835 0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975065 8.5707658 4.4927806 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3464711636 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= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex2\dioxoleblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000000 -0.000077 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=7023223. 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) = -267.110218589 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 -0.000693246 -0.000001913 -0.000001925 2 1 0.000049361 -0.000003307 -0.000031043 3 1 0.000050535 0.000000627 0.000032311 4 8 0.000174773 0.000161114 0.000004008 5 8 0.000185189 -0.000161962 -0.000004253 6 6 0.000097762 0.000022285 0.000006085 7 1 0.000019185 -0.000048062 0.000002029 8 6 0.000098237 -0.000017308 -0.000005220 9 1 0.000018204 0.000048526 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693246 RMS 0.000152766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366247 RMS 0.000102195 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.54D-06 DEPred=-9.08D-06 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 8.25D-03 DXNew= 8.2879D-01 2.4755D-02 Trust test= 8.31D-01 RLast= 8.25D-03 DXMaxT set to 4.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01056 0.02036 0.02355 0.02606 0.07265 Eigenvalues --- 0.09037 0.11676 0.12033 0.12620 0.16000 Eigenvalues --- 0.22527 0.28186 0.33689 0.33963 0.35215 Eigenvalues --- 0.36265 0.37439 0.37641 0.42845 0.45219 Eigenvalues --- 0.57561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.84456189D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85613 0.14387 Iteration 1 RMS(Cart)= 0.00036523 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07706 0.00000 -0.00026 0.00026 0.00001 2.07706 R2 2.07707 0.00000 -0.00026 0.00027 0.00001 2.07708 R3 2.70376 0.00013 0.00017 0.00016 0.00033 2.70409 R4 2.70373 0.00014 0.00018 0.00017 0.00034 2.70408 R5 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 R6 2.62207 0.00007 0.00023 -0.00018 0.00005 2.62212 R7 2.03764 -0.00002 0.00017 -0.00023 -0.00007 2.03758 R8 2.51070 -0.00014 -0.00053 0.00036 -0.00016 2.51053 R9 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 A1 1.92452 0.00005 0.00016 0.00066 0.00081 1.92533 A2 1.91382 0.00007 0.00006 -0.00001 0.00006 1.91388 A3 1.91380 0.00008 0.00008 0.00002 0.00010 1.91390 A4 1.91382 0.00008 0.00006 0.00001 0.00008 1.91389 A5 1.91383 0.00007 0.00007 -0.00001 0.00006 1.91389 A6 1.88359 -0.00037 -0.00044 -0.00071 -0.00115 1.88244 A7 1.83684 0.00024 0.00023 0.00058 0.00081 1.83765 A8 1.83684 0.00024 0.00023 0.00058 0.00082 1.83765 A9 2.03538 0.00008 -0.00029 0.00063 0.00034 2.03572 A10 1.93376 -0.00006 -0.00002 -0.00023 -0.00024 1.93352 A11 2.31405 -0.00002 0.00030 -0.00040 -0.00010 2.31395 A12 1.93375 -0.00006 -0.00001 -0.00022 -0.00023 1.93352 A13 2.03539 0.00008 -0.00029 0.00063 0.00034 2.03572 A14 2.31405 -0.00002 0.00030 -0.00040 -0.00011 2.31394 D1 2.08412 -0.00008 -0.00015 -0.00040 -0.00055 2.08357 D2 -2.08361 0.00008 0.00013 0.00041 0.00054 -2.08307 D3 0.00027 0.00000 -0.00002 -0.00001 -0.00002 0.00025 D4 -2.08408 0.00008 0.00014 0.00035 0.00049 -2.08359 D5 2.08366 -0.00008 -0.00015 -0.00047 -0.00062 2.08304 D6 -0.00021 0.00000 0.00000 -0.00006 -0.00007 -0.00028 D7 -0.00023 0.00000 0.00003 0.00008 0.00011 -0.00012 D8 3.14142 0.00000 0.00001 0.00003 0.00004 3.14146 D9 -3.14153 0.00000 0.00000 0.00006 0.00007 -3.14146 D10 0.00007 0.00000 0.00002 0.00012 0.00014 0.00021 D11 0.00010 0.00000 -0.00003 -0.00013 -0.00016 -0.00006 D12 -3.14156 0.00000 -0.00001 -0.00007 -0.00008 3.14155 D13 -3.14148 0.00000 -0.00001 -0.00006 -0.00007 -3.14155 D14 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00005 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001265 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-6.323644D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0991 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4308 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.4308 -DE/DX = 0.0001 ! ! R5 R(4,8) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.3875 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0783 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3286 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.0783 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2669 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 109.6541 -DE/DX = 0.0001 ! ! A3 A(2,1,5) 109.6526 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 109.6536 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 109.6542 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 107.9218 -DE/DX = -0.0004 ! ! A7 A(1,4,8) 105.2432 -DE/DX = 0.0002 ! ! A8 A(1,5,6) 105.2429 -DE/DX = 0.0002 ! ! A9 A(5,6,7) 116.6184 -DE/DX = 0.0001 ! ! A10 A(5,6,8) 110.7962 -DE/DX = -0.0001 ! ! A11 A(7,6,8) 132.5853 -DE/DX = 0.0 ! ! A12 A(4,8,6) 110.7958 -DE/DX = -0.0001 ! ! A13 A(4,8,9) 116.619 -DE/DX = 0.0001 ! ! A14 A(6,8,9) 132.5851 -DE/DX = 0.0 ! ! D1 D(2,1,4,8) 119.4112 -DE/DX = -0.0001 ! ! D2 D(3,1,4,8) -119.382 -DE/DX = 0.0001 ! ! D3 D(5,1,4,8) 0.0154 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -119.4089 -DE/DX = 0.0001 ! ! D5 D(3,1,5,6) 119.3848 -DE/DX = -0.0001 ! ! D6 D(4,1,5,6) -0.0122 -DE/DX = 0.0 ! ! D7 D(1,4,8,6) -0.0132 -DE/DX = 0.0 ! ! D8 D(1,4,8,9) 179.99 -DE/DX = 0.0 ! ! D9 D(1,5,6,7) -179.9962 -DE/DX = 0.0 ! ! D10 D(1,5,6,8) 0.0042 -DE/DX = 0.0 ! ! D11 D(5,6,8,4) 0.0058 -DE/DX = 0.0 ! ! D12 D(5,6,8,9) 180.0019 -DE/DX = 0.0 ! ! D13 D(7,6,8,4) -179.9937 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) 0.0024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155821 0.000461 0.000054 2 1 0 -1.784332 0.000738 -0.901646 3 1 0 -1.783988 0.000684 0.902003 4 8 0 -0.314500 -1.156809 -0.000136 5 8 0 -0.313603 1.157062 -0.000096 6 6 0 0.983347 0.663915 -0.000083 7 1 0 1.777533 1.393261 -0.000122 8 6 0 0.982829 -0.664687 -0.000029 9 1 0 1.776449 -1.394650 0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099131 0.000000 3 H 1.099138 1.803649 0.000000 4 O 1.430767 2.076787 2.076786 0.000000 5 O 1.430755 2.076757 2.076782 2.313872 0.000000 6 C 2.239690 2.985409 2.985260 2.235944 1.387542 7 H 3.247223 3.929217 3.929062 3.298402 2.104433 8 C 2.239698 2.985445 2.985239 1.387532 2.235957 9 H 3.247236 3.929284 3.929025 2.104432 3.298417 6 7 8 9 6 C 0.000000 7 H 1.078275 0.000000 8 C 1.328603 2.206061 0.000000 9 H 2.206061 2.787911 1.078276 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 1.151163 0.000074 0.000105 2 1 0 1.779673 0.000086 -0.901595 3 1 0 1.779329 0.000141 0.902054 4 8 0 0.309308 1.156957 -0.000085 5 8 0 0.309477 -1.156915 -0.000045 6 6 0 -0.987700 -0.664365 -0.000031 7 1 0 -1.781550 -1.394076 -0.000070 8 6 0 -0.987793 0.664237 0.000022 9 1 0 -1.781750 1.393835 0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975065 8.5707658 4.4927806 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34746 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11205 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03209 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38942 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57589 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67394 2.73094 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90602 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00001 0.00035 0.04858 -0.00047 0.00000 3 2PX -0.00001 -0.00028 -0.00103 -0.00018 0.00000 4 2PY -0.00042 0.00001 0.00000 0.00000 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00005 -0.00279 -0.01331 0.00274 0.00000 7 3PX 0.00002 0.00082 0.00030 -0.00180 0.00000 8 3PY 0.00121 -0.00002 0.00000 0.00000 0.00042 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00018 -0.00871 0.00030 0.00000 11 4YY 0.00001 0.00039 -0.00872 0.00005 0.00000 12 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 13 4XY 0.00020 0.00000 0.00000 0.00000 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00016 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0.01629 0.01411 0.00000 0.00081 0.00035 67 8 C 1S 0.00000 -0.00115 0.00000 0.00001 -0.00031 68 2S 0.00000 0.01462 0.00000 -0.00108 0.00349 69 2PX 0.00835 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.01180 0.00000 -0.00244 0.00272 71 2PZ 0.00000 0.00000 0.05414 0.00000 0.00000 72 3S 0.00000 0.00567 0.00000 -0.00234 0.00277 73 3PX 0.00279 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00037 0.00000 -0.00188 0.00088 75 3PZ 0.00000 0.00000 0.08514 0.00000 0.00000 76 4XX 0.00000 -0.00188 0.00000 0.00006 0.00000 77 4YY 0.00000 0.00088 0.00000 0.00000 -0.00007 78 4ZZ 0.00000 -0.00049 0.00000 0.00001 -0.00007 79 4XY 0.00039 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00229 0.00000 0.00000 82 9 H 1S -0.00038 -0.00322 0.00000 0.00001 0.00000 83 2S -0.00080 -0.00827 0.00000 0.00050 -0.00035 61 62 63 64 65 61 4ZZ 0.00119 62 4XY 0.00000 0.00272 63 4XZ 0.00000 0.00000 0.00126 64 4YZ 0.00000 0.00000 0.00000 0.00117 65 7 H 1S -0.00071 0.00483 0.00000 0.00000 0.21350 66 2S -0.00052 0.00092 0.00000 0.00000 0.09842 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00044 0.00000 0.00000 0.00000 -0.00021 69 2PX 0.00000 0.00185 0.00000 0.00000 -0.00002 70 2PY -0.00100 0.00000 0.00000 0.00000 -0.00054 71 2PZ 0.00000 0.00000 0.00000 0.00385 0.00000 72 3S -0.00053 0.00000 0.00000 0.00000 -0.00376 73 3PX 0.00000 0.00039 0.00000 0.00000 -0.00038 74 3PY -0.00049 0.00000 0.00000 0.00000 -0.00322 75 3PZ 0.00000 0.00000 0.00000 0.00229 0.00000 76 4XX 0.00001 0.00000 0.00000 0.00000 0.00001 77 4YY -0.00007 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 -0.00040 0.00000 0.00000 0.00005 80 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00024 0.00000 82 9 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 83 2S 0.00005 0.00020 0.00000 0.00000 0.00001 66 67 68 69 70 66 2S 0.11903 67 8 C 1S 0.00023 2.05160 68 2S -0.00380 -0.01433 0.33366 69 2PX -0.00084 0.00000 0.00000 0.34320 70 2PY -0.00753 0.00000 0.00000 0.00000 0.43228 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.01301 -0.02625 0.19849 0.00000 0.00000 73 3PX -0.00079 0.00000 0.00000 0.04658 0.00000 74 3PY -0.00827 0.00000 0.00000 0.00000 0.05787 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00050 -0.00142 -0.00048 0.00000 0.00000 77 4YY -0.00035 -0.00153 0.00104 0.00000 0.00000 78 4ZZ 0.00005 -0.00086 -0.01279 0.00000 0.00000 79 4XY 0.00020 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00001 -0.00235 0.03787 0.05139 0.04714 83 2S 0.00079 -0.00170 0.02055 0.02808 0.02789 71 72 73 74 75 71 2PZ 0.39660 72 3S 0.00000 0.22209 73 3PX 0.00000 0.00000 0.03434 74 3PY 0.00000 0.00000 0.00000 0.03244 75 3PZ 0.15088 0.00000 0.00000 0.00000 0.17977 76 4XX 0.00000 -0.00200 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00178 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00690 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.04966 0.02322 0.01564 0.00000 83 2S 0.00000 0.03818 0.01629 0.01411 0.00000 76 77 78 79 80 76 4XX 0.00269 77 4YY -0.00040 0.00111 78 4ZZ -0.00008 0.00008 0.00119 79 4XY 0.00000 0.00000 0.00000 0.00272 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00126 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00065 0.00048 -0.00071 0.00483 0.00000 83 2S 0.00081 0.00035 -0.00052 0.00092 0.00000 81 82 83 81 4YZ 0.00117 82 9 H 1S 0.00000 0.21350 83 2S 0.00000 0.09842 0.11903 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71028 3 2PX 0.66454 4 2PY 0.52890 5 2PZ 0.78820 6 3S 0.45776 7 3PX 0.17376 8 3PY 0.09750 9 3PZ 0.30554 10 4XX 0.00400 11 4YY 0.00325 12 4ZZ 0.00679 13 4XY 0.02538 14 4XZ 0.02358 15 4YZ 0.01033 16 2 H 1S 0.54037 17 2S 0.31283 18 3 H 1S 0.54037 19 2S 0.31285 20 4 O 1S 1.99237 21 2S 0.90166 22 2PX 0.81651 23 2PY 0.95716 24 2PZ 1.13825 25 3S 1.00015 26 3PX 0.40189 27 3PY 0.56072 28 3PZ 0.69321 29 4XX 0.01052 30 4YY 0.00015 31 4ZZ -0.01463 32 4XY 0.01100 33 4XZ 0.00467 34 4YZ 0.00377 35 5 O 1S 1.99237 36 2S 0.90166 37 2PX 0.81652 38 2PY 0.95714 39 2PZ 1.13825 40 3S 1.00015 41 3PX 0.40191 42 3PY 0.56070 43 3PZ 0.69321 44 4XX 0.01052 45 4YY 0.00015 46 4ZZ -0.01463 47 4XY 0.01100 48 4XZ 0.00467 49 4YZ 0.00377 50 6 C 1S 1.99164 51 2S 0.70734 52 2PX 0.62355 53 2PY 0.77074 54 2PZ 0.64676 55 3S 0.44673 56 3PX 0.11214 57 3PY 0.16161 58 3PZ 0.44323 59 4XX 0.01375 60 4YY 0.00876 61 4ZZ -0.02655 62 4XY 0.02048 63 4XZ 0.00906 64 4YZ 0.00919 65 7 H 1S 0.52711 66 2S 0.30798 67 8 C 1S 1.99164 68 2S 0.70734 69 2PX 0.62358 70 2PY 0.77072 71 2PZ 0.64676 72 3S 0.44673 73 3PX 0.11215 74 3PY 0.16160 75 3PZ 0.44323 76 4XX 0.01375 77 4YY 0.00876 78 4ZZ -0.02655 79 4XY 0.02049 80 4XZ 0.00906 81 4YZ 0.00919 82 9 H 1S 0.52711 83 2S 0.30798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648229 0.362032 0.362016 0.263302 0.263303 -0.059904 2 H 0.362032 0.638885 -0.072934 -0.042482 -0.042483 0.005252 3 H 0.362016 -0.072934 0.638950 -0.042499 -0.042501 0.005256 4 O 0.263302 -0.042482 -0.042499 8.165644 -0.040069 -0.044223 5 O 0.263303 -0.042483 -0.042501 -0.040069 8.165644 0.249932 6 C -0.059904 0.005252 0.005256 -0.044223 0.249932 4.815485 7 H 0.006326 -0.000162 -0.000162 0.002725 -0.034933 0.372818 8 C -0.059904 0.005253 0.005254 0.249932 -0.044221 0.635540 9 H 0.006326 -0.000162 -0.000162 -0.034933 0.002725 -0.041709 7 8 9 1 C 0.006326 -0.059904 0.006326 2 H -0.000162 0.005253 -0.000162 3 H -0.000162 0.005254 -0.000162 4 O 0.002725 0.249932 -0.034933 5 O -0.034933 -0.044221 0.002725 6 C 0.372818 0.635540 -0.041709 7 H 0.529375 -0.041709 0.000813 8 C -0.041709 4.815474 0.372818 9 H 0.000813 0.372818 0.529373 Mulliken charges: 1 1 C 0.208273 2 H 0.146801 3 H 0.146782 4 O -0.477398 5 O -0.477396 6 C 0.061555 7 H 0.164909 8 C 0.061563 9 H 0.164911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.501856 4 O -0.477398 5 O -0.477396 6 C 0.226464 8 C 0.226474 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0003 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= 0.0005 XZ= 0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0005 XZ= 0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5826 YYY= -0.0013 ZZZ= -0.0004 XYY= -6.3306 XXY= 0.0010 XXZ= -0.0005 XZZ= 3.4844 YZZ= 0.0002 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5172 YYYY= -155.9850 ZZZZ= -33.6552 XXXY= -0.0016 XXXZ= -0.0041 YYYX= 0.0014 YYYZ= 0.0002 ZZZX= -0.0022 ZZZY= -0.0003 XXYY= -47.2363 XXZZ= -36.6949 YYZZ= -32.2129 XXYZ= 0.0006 YYXZ= -0.0005 ZZXY= -0.0002 N-N= 1.773464711636D+02 E-N=-9.797045775662D+02 KE= 2.647843058835D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026823 2 O -19.176720 29.026993 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107626 2.295341 7 O -1.013731 2.786321 8 O -0.770243 1.766524 9 O -0.649675 1.924987 10 O -0.614698 1.770092 11 O -0.538740 1.341622 12 O -0.501862 1.253864 13 O -0.451662 1.616614 14 O -0.443384 1.787925 15 O -0.389208 2.026143 16 O -0.357472 2.535430 17 O -0.353814 1.352001 18 O -0.347465 2.236403 19 O -0.191976 1.995308 20 V 0.042419 1.664938 21 V 0.112055 1.840115 22 V 0.118616 1.008535 23 V 0.129507 1.348583 24 V 0.143845 1.909449 25 V 0.165972 1.422617 26 V 0.167023 1.107922 27 V 0.190029 2.555731 28 V 0.327813 1.716747 29 V 0.391420 2.440674 30 V 0.483860 1.792971 31 V 0.518110 1.930682 32 V 0.526153 2.582188 33 V 0.546606 2.673565 34 V 0.585893 1.861138 35 V 0.605872 2.605319 36 V 0.622588 2.152749 37 V 0.670711 2.040780 38 V 0.730504 2.069406 39 V 0.813400 2.645117 40 V 0.813471 2.559580 41 V 0.829087 2.799633 42 V 0.868553 2.450711 43 V 0.899616 2.675306 44 V 0.970042 3.538365 45 V 1.000432 2.407172 46 V 1.032085 2.468182 47 V 1.058352 2.711882 48 V 1.064793 3.192327 49 V 1.137061 2.683811 50 V 1.212420 2.708582 51 V 1.344270 3.220578 52 V 1.389425 2.541242 53 V 1.401979 2.492498 54 V 1.456335 2.705912 55 V 1.511590 2.854728 56 V 1.575885 2.707608 57 V 1.694893 2.857713 58 V 1.704701 2.715780 59 V 1.892674 3.538113 60 V 1.908062 3.769508 61 V 1.935328 3.487303 62 V 1.973125 3.349174 63 V 1.981748 3.725551 64 V 2.041033 3.725997 65 V 2.185633 3.700335 66 V 2.202677 3.900802 67 V 2.212772 3.449349 68 V 2.219680 3.422864 69 V 2.368026 3.618267 70 V 2.426289 3.728116 71 V 2.547932 4.371559 72 V 2.550060 3.799376 73 V 2.673935 4.398911 74 V 2.730935 4.887192 75 V 2.736046 4.359411 76 V 2.857938 4.565464 77 V 2.906015 4.700551 78 V 3.104386 4.803461 79 V 3.928346 10.624489 80 V 4.016956 11.007283 81 V 4.148086 10.351235 82 V 4.294239 10.115833 83 V 4.342262 10.010258 Total kinetic energy from orbitals= 2.647843058835D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C3H4O2|JEF15|01-De c-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine pop=full gfprint||dioxoleblyp||0,1|C,-1.1558212097,0.000460555 ,0.0000539345|H,-1.7843316674,0.0007382029,-0.9016458909|H,-1.78398767 05,0.0006838009,0.902002899|O,-0.3144997413,-1.1568094165,-0.000135774 7|O,-0.3136027943,1.1570619247,-0.000096389|C,0.9833468061,0.663915424 9,-0.0000825842|H,1.77753317,1.3932605989,-0.0001215465|C,0.9828287889 ,-0.6646870804,-0.0000294121|H,1.7764493183,-1.3946500103,0.000022764| |Version=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=5.413e-009|RM SF=1.528e-004|Dipole=0.2301209,-0.0000942,0.0001061|Quadrupole=3.49567 25,-2.2963064,-1.1993662,-0.0023212,-0.0000686,-0.0002319|PG=C01 [X(C3 H4O2)]||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 09:53:53 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex2\dioxoleblyp.chk" ----------- dioxoleblyp ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1558212097,0.000460555,0.0000539345 H,0,-1.7843316674,0.0007382029,-0.9016458909 H,0,-1.7839876705,0.0006838009,0.902002899 O,0,-0.3144997413,-1.1568094165,-0.0001357747 O,0,-0.3136027943,1.1570619247,-0.000096389 C,0,0.9833468061,0.6639154249,-0.0000825842 H,0,1.77753317,1.3932605989,-0.0001215465 C,0,0.9828287889,-0.6646870804,-0.0000294121 H,0,1.7764493183,-1.3946500103,0.000022764 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0991 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0991 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4308 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4308 calculate D2E/DX2 analytically ! ! R5 R(4,8) 1.3875 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.3875 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0783 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3286 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0783 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.2669 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6541 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.6526 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.6536 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6542 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 107.9218 calculate D2E/DX2 analytically ! ! A7 A(1,4,8) 105.2432 calculate D2E/DX2 analytically ! ! A8 A(1,5,6) 105.2429 calculate D2E/DX2 analytically ! ! A9 A(5,6,7) 116.6184 calculate D2E/DX2 analytically ! ! A10 A(5,6,8) 110.7962 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 132.5853 calculate D2E/DX2 analytically ! ! A12 A(4,8,6) 110.7958 calculate D2E/DX2 analytically ! ! A13 A(4,8,9) 116.619 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 132.5851 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,8) 119.4112 calculate D2E/DX2 analytically ! ! D2 D(3,1,4,8) -119.382 calculate D2E/DX2 analytically ! ! D3 D(5,1,4,8) 0.0154 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) -119.4089 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,6) 119.3848 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,6) -0.0122 calculate D2E/DX2 analytically ! ! D7 D(1,4,8,6) -0.0132 calculate D2E/DX2 analytically ! ! D8 D(1,4,8,9) 179.99 calculate D2E/DX2 analytically ! ! D9 D(1,5,6,7) -179.9962 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,8) 0.0042 calculate D2E/DX2 analytically ! ! D11 D(5,6,8,4) 0.0058 calculate D2E/DX2 analytically ! ! D12 D(5,6,8,9) -179.9981 calculate D2E/DX2 analytically ! ! D13 D(7,6,8,4) -179.9937 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,9) 0.0024 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 -1.155821 0.000461 0.000054 2 1 0 -1.784332 0.000738 -0.901646 3 1 0 -1.783988 0.000684 0.902003 4 8 0 -0.314500 -1.156809 -0.000136 5 8 0 -0.313603 1.157062 -0.000096 6 6 0 0.983347 0.663915 -0.000083 7 1 0 1.777533 1.393261 -0.000122 8 6 0 0.982829 -0.664687 -0.000029 9 1 0 1.776449 -1.394650 0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099131 0.000000 3 H 1.099138 1.803649 0.000000 4 O 1.430767 2.076787 2.076786 0.000000 5 O 1.430755 2.076757 2.076782 2.313872 0.000000 6 C 2.239690 2.985409 2.985260 2.235944 1.387542 7 H 3.247223 3.929217 3.929062 3.298402 2.104433 8 C 2.239698 2.985445 2.985239 1.387532 2.235957 9 H 3.247236 3.929284 3.929025 2.104432 3.298417 6 7 8 9 6 C 0.000000 7 H 1.078275 0.000000 8 C 1.328603 2.206061 0.000000 9 H 2.206061 2.787911 1.078276 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 1.151163 0.000074 0.000105 2 1 0 1.779673 0.000086 -0.901595 3 1 0 1.779329 0.000141 0.902054 4 8 0 0.309308 1.156957 -0.000085 5 8 0 0.309477 -1.156915 -0.000045 6 6 0 -0.987700 -0.664365 -0.000031 7 1 0 -1.781550 -1.394076 -0.000070 8 6 0 -0.987793 0.664237 0.000022 9 1 0 -1.781750 1.393835 0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975065 8.5707658 4.4927806 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.175382032609 0.000140731845 0.000198767721 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 2.175382032609 0.000140731845 0.000198767721 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 2.175382032609 0.000140731845 0.000198767721 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.175382032609 0.000140731845 0.000198767721 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.363094784946 0.000163016266 -1.703766956471 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 3.363094784946 0.000163016266 -1.703766956471 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 3.362444677703 0.000265521730 1.704635296367 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 3.362444677703 0.000265521730 1.704635296367 0.1612777588D+00 0.1000000000D+01 Atom O4 Shell 9 S 6 bf 20 - 20 0.584507919038 2.186331645640 -0.000159730811 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 O4 Shell 10 SP 3 bf 21 - 24 0.584507919038 2.186331645640 -0.000159730811 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 O4 Shell 11 SP 1 bf 25 - 28 0.584507919038 2.186331645640 -0.000159730811 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 12 D 1 bf 29 - 34 0.584507919038 2.186331645640 -0.000159730811 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 0.584826587477 -2.186251812743 -0.000085302643 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 14 SP 3 bf 36 - 39 0.584826587477 -2.186251812743 -0.000085302643 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 15 SP 1 bf 40 - 43 0.584826587477 -2.186251812743 -0.000085302643 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 0.584826587477 -2.186251812743 -0.000085302643 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -1.866481867563 -1.255468757299 -0.000059215234 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 C6 Shell 18 SP 3 bf 51 - 54 -1.866481867563 -1.255468757299 -0.000059215234 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 C6 Shell 19 SP 1 bf 55 - 58 -1.866481867563 -1.255468757299 -0.000059215234 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -1.866481867563 -1.255468757299 -0.000059215234 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.366641720266 -2.634422388975 -0.000132843316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.366641720266 -2.634422388975 -0.000132843316 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 -1.866659176812 1.255226301768 0.000041265365 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 C8 Shell 24 SP 3 bf 68 - 71 -1.866659176812 1.255226301768 0.000041265365 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 C8 Shell 25 SP 1 bf 72 - 75 -1.866659176812 1.255226301768 0.000041265365 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 -1.866659176812 1.255226301768 0.000041265365 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.367019723912 2.633965529916 0.000139863944 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.367019723912 2.633965529916 0.000139863944 0.1612777588D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3464711636 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= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex2\dioxoleblyp.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=7023223. 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) = -267.110218589 A.U. after 1 cycles NFock= 1 Conv=0.84D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.62D+01 5.48D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.76D-07 1.64D-04. 21 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 2.79D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 159 with 30 vectors. Isotropic polarizability for W= 0.000000 33.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34746 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11205 0.11862 0.12951 0.14385 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 Alpha virt. eigenvalues -- 0.81347 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03209 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38942 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57589 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67394 2.73094 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90602 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00003 0.00035 0.04858 -0.00047 0.00000 3 2PX -0.00002 -0.00027 -0.00103 -0.00018 0.00000 4 2PY 0.00042 -0.00003 0.00000 0.00000 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00021 -0.00278 -0.01331 0.00274 0.00000 7 3PX 0.00006 0.00082 0.00030 -0.00180 0.00000 8 3PY -0.00121 0.00009 0.00000 0.00000 0.00042 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 0.00018 -0.00871 0.00030 0.00000 11 4YY 0.00003 0.00039 -0.00872 0.00005 0.00000 12 4ZZ 0.00000 0.00003 -0.00881 -0.00014 0.00000 13 4XY -0.00020 0.00002 0.00000 0.00000 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00001 0.00015 -0.00014 -0.00012 0.00000 17 2S 0.00000 0.00005 0.00262 0.00011 0.00000 18 3 H 1S 0.00001 0.00015 -0.00014 -0.00012 0.00000 19 2S 0.00000 0.00005 0.00262 0.00011 0.00000 20 4 O 1S 0.75268 0.64728 -0.00006 0.00005 0.00005 21 2S 0.01950 0.01687 0.00004 0.00046 -0.00009 22 2PX -0.00023 -0.00017 -0.00010 0.00004 -0.00002 23 2PY -0.00070 -0.00057 -0.00001 -0.00007 -0.00003 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.01004 0.00821 0.00105 -0.00194 -0.00059 26 3PX -0.00026 -0.00012 0.00057 0.00030 -0.00082 27 3PY -0.00027 -0.00031 0.00053 0.00107 -0.00015 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00622 -0.00534 -0.00021 -0.00018 0.00054 30 4YY -0.00622 -0.00539 -0.00053 0.00014 0.00014 31 4ZZ -0.00619 -0.00527 0.00013 0.00045 -0.00019 32 4XY 0.00002 0.00000 0.00025 -0.00011 0.00030 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 O 1S -0.64727 0.75269 -0.00006 0.00005 -0.00005 36 2S -0.01676 0.01960 0.00004 0.00046 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72 3S 0.01100 0.00000 0.03640 0.00000 -0.01315 73 3PX 0.00000 0.00835 0.00000 0.00000 0.00000 74 3PY 0.01462 0.00000 0.01180 0.00000 0.00567 75 3PZ 0.00000 0.00000 0.00000 0.05414 0.00000 76 4XX -0.00108 0.00000 -0.00244 0.00000 -0.00234 77 4YY 0.00349 0.00000 0.00272 0.00000 0.00277 78 4ZZ -0.00044 0.00000 -0.00100 0.00000 -0.00053 79 4XY 0.00000 0.00185 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00385 0.00000 82 9 H 1S -0.00021 -0.00002 -0.00054 0.00000 -0.00376 83 2S -0.00380 -0.00084 -0.00753 0.00000 -0.01301 56 57 58 59 60 56 3PX 0.03434 57 3PY 0.00000 0.03244 58 3PZ 0.00000 0.00000 0.17977 59 4XX 0.00000 0.00000 0.00000 0.00269 60 4YY 0.00000 0.00000 0.00000 -0.00040 0.00111 61 4ZZ 0.00000 0.00000 0.00000 -0.00008 0.00008 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.02322 0.01565 0.00000 0.00065 0.00048 66 2S 0.01629 0.01411 0.00000 0.00081 0.00035 67 8 C 1S 0.00000 -0.00115 0.00000 0.00001 -0.00031 68 2S 0.00000 0.01462 0.00000 -0.00108 0.00349 69 2PX 0.00835 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.01180 0.00000 -0.00244 0.00272 71 2PZ 0.00000 0.00000 0.05414 0.00000 0.00000 72 3S 0.00000 0.00567 0.00000 -0.00234 0.00277 73 3PX 0.00279 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00037 0.00000 -0.00188 0.00088 75 3PZ 0.00000 0.00000 0.08514 0.00000 0.00000 76 4XX 0.00000 -0.00188 0.00000 0.00006 0.00000 77 4YY 0.00000 0.00088 0.00000 0.00000 -0.00007 78 4ZZ 0.00000 -0.00049 0.00000 0.00001 -0.00007 79 4XY 0.00039 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00229 0.00000 0.00000 82 9 H 1S -0.00038 -0.00322 0.00000 0.00001 0.00000 83 2S -0.00080 -0.00827 0.00000 0.00050 -0.00035 61 62 63 64 65 61 4ZZ 0.00119 62 4XY 0.00000 0.00272 63 4XZ 0.00000 0.00000 0.00126 64 4YZ 0.00000 0.00000 0.00000 0.00117 65 7 H 1S -0.00071 0.00483 0.00000 0.00000 0.21350 66 2S -0.00052 0.00092 0.00000 0.00000 0.09842 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00044 0.00000 0.00000 0.00000 -0.00021 69 2PX 0.00000 0.00185 0.00000 0.00000 -0.00002 70 2PY -0.00100 0.00000 0.00000 0.00000 -0.00054 71 2PZ 0.00000 0.00000 0.00000 0.00385 0.00000 72 3S -0.00053 0.00000 0.00000 0.00000 -0.00376 73 3PX 0.00000 0.00039 0.00000 0.00000 -0.00038 74 3PY -0.00049 0.00000 0.00000 0.00000 -0.00322 75 3PZ 0.00000 0.00000 0.00000 0.00229 0.00000 76 4XX 0.00001 0.00000 0.00000 0.00000 0.00001 77 4YY -0.00007 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 -0.00040 0.00000 0.00000 0.00005 80 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00024 0.00000 82 9 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 83 2S 0.00005 0.00020 0.00000 0.00000 0.00001 66 67 68 69 70 66 2S 0.11903 67 8 C 1S 0.00023 2.05160 68 2S -0.00380 -0.01433 0.33366 69 2PX -0.00084 0.00000 0.00000 0.34320 70 2PY -0.00753 0.00000 0.00000 0.00000 0.43228 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.01301 -0.02625 0.19849 0.00000 0.00000 73 3PX -0.00079 0.00000 0.00000 0.04658 0.00000 74 3PY -0.00827 0.00000 0.00000 0.00000 0.05787 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00050 -0.00142 -0.00048 0.00000 0.00000 77 4YY -0.00035 -0.00153 0.00104 0.00000 0.00000 78 4ZZ 0.00005 -0.00086 -0.01279 0.00000 0.00000 79 4XY 0.00020 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00001 -0.00235 0.03787 0.05139 0.04714 83 2S 0.00079 -0.00170 0.02055 0.02808 0.02789 71 72 73 74 75 71 2PZ 0.39660 72 3S 0.00000 0.22209 73 3PX 0.00000 0.00000 0.03434 74 3PY 0.00000 0.00000 0.00000 0.03244 75 3PZ 0.15088 0.00000 0.00000 0.00000 0.17977 76 4XX 0.00000 -0.00200 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00178 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00690 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.04966 0.02322 0.01564 0.00000 83 2S 0.00000 0.03818 0.01629 0.01411 0.00000 76 77 78 79 80 76 4XX 0.00269 77 4YY -0.00040 0.00111 78 4ZZ -0.00008 0.00008 0.00119 79 4XY 0.00000 0.00000 0.00000 0.00272 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00126 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00065 0.00048 -0.00071 0.00483 0.00000 83 2S 0.00081 0.00035 -0.00052 0.00092 0.00000 81 82 83 81 4YZ 0.00117 82 9 H 1S 0.00000 0.21350 83 2S 0.00000 0.09842 0.11903 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71028 3 2PX 0.66454 4 2PY 0.52890 5 2PZ 0.78820 6 3S 0.45776 7 3PX 0.17376 8 3PY 0.09750 9 3PZ 0.30554 10 4XX 0.00400 11 4YY 0.00325 12 4ZZ 0.00679 13 4XY 0.02538 14 4XZ 0.02358 15 4YZ 0.01033 16 2 H 1S 0.54037 17 2S 0.31283 18 3 H 1S 0.54037 19 2S 0.31285 20 4 O 1S 1.99237 21 2S 0.90166 22 2PX 0.81651 23 2PY 0.95716 24 2PZ 1.13825 25 3S 1.00015 26 3PX 0.40189 27 3PY 0.56072 28 3PZ 0.69321 29 4XX 0.01052 30 4YY 0.00015 31 4ZZ -0.01463 32 4XY 0.01100 33 4XZ 0.00467 34 4YZ 0.00377 35 5 O 1S 1.99237 36 2S 0.90166 37 2PX 0.81652 38 2PY 0.95714 39 2PZ 1.13825 40 3S 1.00015 41 3PX 0.40191 42 3PY 0.56070 43 3PZ 0.69321 44 4XX 0.01052 45 4YY 0.00015 46 4ZZ -0.01463 47 4XY 0.01100 48 4XZ 0.00467 49 4YZ 0.00377 50 6 C 1S 1.99164 51 2S 0.70734 52 2PX 0.62355 53 2PY 0.77074 54 2PZ 0.64676 55 3S 0.44673 56 3PX 0.11214 57 3PY 0.16161 58 3PZ 0.44323 59 4XX 0.01375 60 4YY 0.00876 61 4ZZ -0.02655 62 4XY 0.02048 63 4XZ 0.00906 64 4YZ 0.00919 65 7 H 1S 0.52711 66 2S 0.30798 67 8 C 1S 1.99164 68 2S 0.70734 69 2PX 0.62358 70 2PY 0.77072 71 2PZ 0.64676 72 3S 0.44673 73 3PX 0.11215 74 3PY 0.16160 75 3PZ 0.44323 76 4XX 0.01375 77 4YY 0.00876 78 4ZZ -0.02655 79 4XY 0.02049 80 4XZ 0.00906 81 4YZ 0.00919 82 9 H 1S 0.52711 83 2S 0.30798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648229 0.362033 0.362016 0.263302 0.263303 -0.059904 2 H 0.362033 0.638885 -0.072934 -0.042482 -0.042483 0.005252 3 H 0.362016 -0.072934 0.638950 -0.042499 -0.042501 0.005256 4 O 0.263302 -0.042482 -0.042499 8.165645 -0.040069 -0.044223 5 O 0.263303 -0.042483 -0.042501 -0.040069 8.165643 0.249932 6 C -0.059904 0.005252 0.005256 -0.044223 0.249932 4.815484 7 H 0.006326 -0.000162 -0.000162 0.002725 -0.034933 0.372818 8 C -0.059904 0.005253 0.005254 0.249932 -0.044221 0.635540 9 H 0.006326 -0.000162 -0.000162 -0.034933 0.002725 -0.041709 7 8 9 1 C 0.006326 -0.059904 0.006326 2 H -0.000162 0.005253 -0.000162 3 H -0.000162 0.005254 -0.000162 4 O 0.002725 0.249932 -0.034933 5 O -0.034933 -0.044221 0.002725 6 C 0.372818 0.635540 -0.041709 7 H 0.529375 -0.041709 0.000813 8 C -0.041709 4.815475 0.372818 9 H 0.000813 0.372818 0.529373 Mulliken charges: 1 1 C 0.208274 2 H 0.146801 3 H 0.146782 4 O -0.477398 5 O -0.477396 6 C 0.061556 7 H 0.164909 8 C 0.061562 9 H 0.164911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.501856 4 O -0.477398 5 O -0.477396 6 C 0.226465 8 C 0.226473 APT charges: 1 1 C 0.778160 2 H -0.080983 3 H -0.081025 4 O -0.631732 5 O -0.631732 6 C 0.240974 7 H 0.082679 8 C 0.240978 9 H 0.082681 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.616153 4 O -0.631732 5 O -0.631732 6 C 0.323652 8 C 0.323659 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0003 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= 0.0005 XZ= 0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0005 XZ= 0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5826 YYY= -0.0013 ZZZ= -0.0004 XYY= -6.3306 XXY= 0.0010 XXZ= -0.0005 XZZ= 3.4844 YZZ= 0.0002 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5172 YYYY= -155.9850 ZZZZ= -33.6552 XXXY= -0.0016 XXXZ= -0.0041 YYYX= 0.0014 YYYZ= 0.0002 ZZZX= -0.0022 ZZZY= -0.0003 XXYY= -47.2363 XXZZ= -36.6949 YYZZ= -32.2129 XXYZ= 0.0006 YYXZ= -0.0005 ZZXY= -0.0002 N-N= 1.773464711636D+02 E-N=-9.797045782934D+02 KE= 2.647843062215D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176724 29.026824 2 O -19.176720 29.026992 3 O -10.293185 15.888617 4 O -10.234368 15.873613 5 O -10.233458 15.887531 6 O -1.107626 2.295341 7 O -1.013731 2.786321 8 O -0.770243 1.766524 9 O -0.649675 1.924987 10 O -0.614698 1.770092 11 O -0.538740 1.341621 12 O -0.501862 1.253864 13 O -0.451662 1.616614 14 O -0.443384 1.787925 15 O -0.389208 2.026143 16 O -0.357472 2.535430 17 O -0.353814 1.352001 18 O -0.347465 2.236403 19 O -0.191976 1.995308 20 V 0.042419 1.664939 21 V 0.112055 1.840114 22 V 0.118616 1.008535 23 V 0.129507 1.348583 24 V 0.143845 1.909449 25 V 0.165972 1.422618 26 V 0.167023 1.107922 27 V 0.190029 2.555731 28 V 0.327813 1.716747 29 V 0.391420 2.440674 30 V 0.483860 1.792971 31 V 0.518110 1.930682 32 V 0.526153 2.582188 33 V 0.546606 2.673564 34 V 0.585893 1.861137 35 V 0.605872 2.605319 36 V 0.622588 2.152749 37 V 0.670711 2.040780 38 V 0.730504 2.069406 39 V 0.813400 2.645117 40 V 0.813471 2.559580 41 V 0.829087 2.799633 42 V 0.868553 2.450711 43 V 0.899616 2.675306 44 V 0.970042 3.538365 45 V 1.000432 2.407172 46 V 1.032085 2.468182 47 V 1.058352 2.711882 48 V 1.064793 3.192327 49 V 1.137061 2.683811 50 V 1.212420 2.708582 51 V 1.344270 3.220578 52 V 1.389425 2.541242 53 V 1.401979 2.492498 54 V 1.456335 2.705912 55 V 1.511590 2.854728 56 V 1.575885 2.707608 57 V 1.694893 2.857713 58 V 1.704701 2.715780 59 V 1.892674 3.538113 60 V 1.908062 3.769507 61 V 1.935328 3.487303 62 V 1.973125 3.349174 63 V 1.981748 3.725551 64 V 2.041033 3.725997 65 V 2.185633 3.700335 66 V 2.202677 3.900802 67 V 2.212772 3.449349 68 V 2.219680 3.422864 69 V 2.368026 3.618267 70 V 2.426289 3.728116 71 V 2.547932 4.371559 72 V 2.550060 3.799376 73 V 2.673935 4.398911 74 V 2.730935 4.887192 75 V 2.736046 4.359411 76 V 2.857938 4.565464 77 V 2.906015 4.700551 78 V 3.104386 4.803462 79 V 3.928346 10.624489 80 V 4.016956 11.007283 81 V 4.148086 10.351235 82 V 4.294239 10.115833 83 V 4.342262 10.010258 Total kinetic energy from orbitals= 2.647843062215D+02 Exact polarizability: 40.348 0.000 37.587 0.001 0.001 21.920 Approx polarizability: 51.772 -0.001 68.670 0.000 0.001 30.047 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 --- -110.4677 -15.3571 -1.4300 0.0007 0.0013 0.0017 Low frequencies --- 10.3906 514.6133 712.6055 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548585 3.9426074 24.0061691 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -110.4539 514.6133 712.6055 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3514 0.0000 55.1214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.02 2 1 0.40 0.00 0.48 0.00 0.08 0.00 -0.02 0.00 0.01 3 1 -0.40 0.00 0.48 0.00 -0.08 0.00 0.02 0.00 0.01 4 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 0.02 5 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.02 6 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 -0.09 7 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 0.70 8 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 -0.09 9 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 0.70 4 5 6 A A A Frequencies -- 726.1071 777.3092 888.3123 Red. masses -- 8.1049 1.2511 9.0508 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7429 0.0000 9.2191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 2 1 -0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.05 0.00 3 1 -0.31 0.00 0.02 0.00 0.01 0.00 0.00 -0.05 0.00 4 8 -0.01 0.45 0.00 0.00 0.00 -0.01 0.29 0.16 0.00 5 8 -0.01 -0.45 0.00 0.00 0.00 0.01 -0.29 0.16 0.00 6 6 0.17 -0.02 0.00 0.00 0.00 0.10 -0.22 -0.34 0.00 7 1 -0.18 0.35 0.00 0.00 0.00 -0.70 -0.28 -0.31 0.00 8 6 0.17 0.02 0.00 0.00 0.00 -0.10 0.22 -0.34 0.00 9 1 -0.18 -0.35 0.00 0.00 0.00 0.70 0.28 -0.31 0.00 7 8 9 A A A Frequencies -- 943.4987 1014.5041 1018.8749 Red. masses -- 3.3714 5.5103 5.6541 Frc consts -- 1.7683 3.3414 3.4582 IR Inten -- 105.1359 11.5136 8.7415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 0.00 0.00 -0.20 0.00 0.49 0.00 0.00 2 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 -0.01 3 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 0.01 4 8 -0.01 -0.20 0.00 -0.20 0.08 0.00 -0.02 0.16 0.00 5 8 0.01 -0.20 0.00 0.20 0.08 0.00 -0.02 -0.16 0.00 6 6 -0.06 0.04 0.00 -0.35 -0.04 0.00 -0.24 -0.01 0.00 7 1 -0.35 0.35 0.00 -0.49 0.12 0.00 -0.29 0.03 0.00 8 6 0.06 0.04 0.00 0.34 -0.04 0.00 -0.24 0.01 0.00 9 1 0.35 0.35 0.00 0.49 0.12 0.00 -0.30 -0.03 0.00 10 11 12 A A A Frequencies -- 1130.7468 1153.4009 1204.0787 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8861 IR Inten -- 34.9354 10.8208 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 1 0.07 0.00 -0.01 -0.65 0.00 -0.25 0.00 0.71 0.00 3 1 0.07 0.00 0.01 0.65 0.00 -0.25 0.00 -0.71 0.00 4 8 -0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 5 8 -0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 6 6 0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 8 6 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 -0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 1212.9347 1312.9066 1471.5144 Red. masses -- 2.4571 1.2790 1.3740 Frc consts -- 2.1299 1.2989 1.7530 IR Inten -- 184.7014 2.1015 9.0084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 1 -0.08 0.00 0.02 0.00 -0.31 0.00 0.00 0.67 0.00 3 1 -0.08 0.00 -0.02 0.00 -0.31 0.00 0.00 0.67 0.00 4 8 0.18 -0.02 0.00 -0.02 0.03 0.00 0.05 0.02 0.00 5 8 0.18 0.02 0.00 0.02 0.03 0.00 -0.05 0.02 0.00 6 6 -0.12 0.01 0.00 0.08 -0.06 0.00 0.06 -0.04 0.00 7 1 -0.51 0.42 0.00 -0.41 0.47 0.00 -0.12 0.17 0.00 8 6 -0.12 -0.01 0.00 -0.08 -0.06 0.00 -0.06 -0.04 0.00 9 1 -0.51 -0.42 0.00 0.41 0.47 0.00 0.12 0.17 0.00 16 17 18 A A A Frequencies -- 1580.4841 1711.0016 3015.4301 Red. masses -- 1.1006 5.9099 1.0529 Frc consts -- 1.6198 10.1936 5.6408 IR Inten -- 9.6754 33.6409 103.5405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 2 1 0.57 0.00 0.42 -0.03 0.00 0.01 -0.38 0.00 0.59 3 1 0.57 0.00 -0.42 -0.03 0.00 -0.01 -0.38 0.00 -0.60 4 8 -0.01 0.01 0.00 0.03 0.04 0.00 0.00 0.00 0.00 5 8 -0.01 -0.01 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.07 0.46 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.52 -0.04 0.00 -0.01 0.00 0.00 8 6 0.01 0.00 0.00 -0.07 -0.46 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.52 0.04 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 3051.9178 3302.3251 3327.8380 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9933 7.2632 IR Inten -- 82.5837 1.6365 1.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.04 -0.04 0.00 0.05 0.05 0.00 7 1 0.00 0.00 0.00 0.52 0.48 0.00 -0.51 -0.48 0.00 8 6 0.00 0.00 0.00 0.04 -0.04 0.00 0.05 -0.05 0.00 9 1 0.00 0.00 0.00 -0.52 0.48 0.00 -0.51 0.48 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83674 210.56942 401.69805 X -0.00025 1.00000 -0.00003 Y 1.00000 0.00025 0.00000 Z 0.00000 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89751 8.57077 4.49278 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.0 (Joules/Mol) 42.98780 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.41 1025.28 1044.70 1118.37 1278.08 (Kelvin) 1357.48 1459.64 1465.93 1626.89 1659.48 1732.40 1745.14 1888.98 2117.18 2273.96 2461.75 4338.53 4391.02 4751.30 4788.01 Zero-point correction= 0.068505 (Hartree/Particle) Thermal correction to Energy= 0.072115 Thermal correction to Enthalpy= 0.073059 Thermal correction to Gibbs Free Energy= 0.042086 Sum of electronic and zero-point Energies= -267.041713 Sum of electronic and thermal Energies= -267.038104 Sum of electronic and thermal Enthalpies= -267.037160 Sum of electronic and thermal Free Energies= -267.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.253 12.339 65.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.354 Vibrational 43.475 6.377 2.093 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.438202D-19 -19.358326 -44.574192 Total V=0 0.141877D+13 12.151913 27.980814 Vib (Bot) 0.389011D-31 -31.410038 -72.324285 Vib (Bot) 1 0.315207D+00 -0.501404 -1.154526 Vib (V=0) 0.125951D+01 0.100201 0.230721 Vib (V=0) 1 0.109106D+01 0.037850 0.087152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468886D+05 4.671067 10.755530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000693266 -0.000001769 -0.000001925 2 1 0.000049371 -0.000003337 -0.000031036 3 1 0.000050544 0.000000598 0.000032304 4 8 0.000174619 0.000161020 0.000004008 5 8 0.000185325 -0.000162064 -0.000004253 6 6 0.000097616 0.000022413 0.000006085 7 1 0.000019164 -0.000048112 0.000002029 8 6 0.000098389 -0.000017219 -0.000005220 9 1 0.000018237 0.000048470 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693266 RMS 0.000152770 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000366246 RMS 0.000102195 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00139 0.01119 0.02165 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12168 Eigenvalues --- 0.20550 0.26112 0.26609 0.29717 0.31850 Eigenvalues --- 0.34472 0.38260 0.38530 0.39284 0.42938 Eigenvalues --- 0.59312 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D6 D3 D2 D5 D4 1 -0.36933 0.36933 0.36918 -0.36917 -0.36916 D1 D10 D7 D9 D8 1 0.36915 0.23244 -0.23243 0.18189 -0.18189 Angle between quadratic step and forces= 35.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036517 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07706 0.00000 0.00000 -0.00010 -0.00010 2.07696 R2 2.07707 0.00000 0.00000 -0.00008 -0.00008 2.07699 R3 2.70376 0.00013 0.00000 0.00045 0.00045 2.70421 R4 2.70373 0.00014 0.00000 0.00048 0.00048 2.70421 R5 2.62206 0.00007 0.00000 -0.00002 -0.00002 2.62203 R6 2.62207 0.00007 0.00000 -0.00004 -0.00004 2.62203 R7 2.03764 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R8 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R9 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 A1 1.92452 0.00005 0.00000 0.00101 0.00101 1.92553 A2 1.91382 0.00007 0.00000 0.00002 0.00002 1.91384 A3 1.91380 0.00008 0.00000 0.00004 0.00004 1.91384 A4 1.91382 0.00008 0.00000 0.00003 0.00003 1.91384 A5 1.91383 0.00007 0.00000 0.00002 0.00002 1.91384 A6 1.88359 -0.00037 0.00000 -0.00116 -0.00116 1.88243 A7 1.83684 0.00024 0.00000 0.00076 0.00076 1.83761 A8 1.83684 0.00024 0.00000 0.00077 0.00077 1.83761 A9 2.03538 0.00008 0.00000 0.00038 0.00038 2.03575 A10 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A11 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A12 1.93375 -0.00006 0.00000 -0.00018 -0.00018 1.93357 A13 2.03539 0.00008 0.00000 0.00037 0.00037 2.03575 A14 2.31405 -0.00002 0.00000 -0.00019 -0.00019 2.31386 D1 2.08412 -0.00008 0.00000 -0.00042 -0.00042 2.08369 D2 -2.08361 0.00008 0.00000 0.00085 0.00085 -2.08275 D3 0.00027 0.00000 0.00000 0.00020 0.00020 0.00047 D4 -2.08408 0.00008 0.00000 0.00038 0.00038 -2.08369 D5 2.08366 -0.00008 0.00000 -0.00090 -0.00090 2.08275 D6 -0.00021 0.00000 0.00000 -0.00026 -0.00026 -0.00047 D7 -0.00023 0.00000 0.00000 -0.00007 -0.00007 -0.00030 D8 3.14142 0.00000 0.00000 -0.00006 -0.00006 3.14136 D9 -3.14153 0.00000 0.00000 0.00017 0.00017 -3.14136 D10 0.00007 0.00000 0.00000 0.00022 0.00022 0.00030 D11 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D12 -3.14156 0.00000 0.00000 -0.00011 -0.00011 3.14151 D13 -3.14148 0.00000 0.00000 -0.00003 -0.00003 -3.14151 D14 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-6.493364D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0991 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4308 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.4308 -DE/DX = 0.0001 ! ! R5 R(4,8) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.3875 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0783 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3286 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.0783 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2669 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 109.6541 -DE/DX = 0.0001 ! ! A3 A(2,1,5) 109.6526 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 109.6536 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 109.6542 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 107.9218 -DE/DX = -0.0004 ! ! A7 A(1,4,8) 105.2432 -DE/DX = 0.0002 ! ! A8 A(1,5,6) 105.2429 -DE/DX = 0.0002 ! ! A9 A(5,6,7) 116.6184 -DE/DX = 0.0001 ! ! A10 A(5,6,8) 110.7962 -DE/DX = -0.0001 ! ! A11 A(7,6,8) 132.5853 -DE/DX = 0.0 ! ! A12 A(4,8,6) 110.7958 -DE/DX = -0.0001 ! ! A13 A(4,8,9) 116.619 -DE/DX = 0.0001 ! ! A14 A(6,8,9) 132.5851 -DE/DX = 0.0 ! ! D1 D(2,1,4,8) 119.4112 -DE/DX = -0.0001 ! ! D2 D(3,1,4,8) -119.382 -DE/DX = 0.0001 ! ! D3 D(5,1,4,8) 0.0154 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -119.4089 -DE/DX = 0.0001 ! ! D5 D(3,1,5,6) 119.3848 -DE/DX = -0.0001 ! ! D6 D(4,1,5,6) -0.0122 -DE/DX = 0.0 ! ! D7 D(1,4,8,6) -0.0132 -DE/DX = 0.0 ! ! D8 D(1,4,8,9) 179.99 -DE/DX = 0.0 ! ! D9 D(1,5,6,7) -179.9962 -DE/DX = 0.0 ! ! D10 D(1,5,6,8) 0.0042 -DE/DX = 0.0 ! ! D11 D(5,6,8,4) 0.0058 -DE/DX = 0.0 ! ! D12 D(5,6,8,9) 180.0019 -DE/DX = 0.0 ! ! D13 D(7,6,8,4) -179.9937 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) 0.0024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d)|C3H4O2|JEF15|01-De c-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||dioxoleblyp||0,1|C,-1.1558212097,0.000460555,0.0000539345|H, -1.7843316674,0.0007382029,-0.9016458909|H,-1.7839876705,0.0006838009, 0.902002899|O,-0.3144997413,-1.1568094165,-0.0001357747|O,-0.313602794 3,1.1570619247,-0.000096389|C,0.9833468061,0.6639154249,-0.0000825842| H,1.77753317,1.3932605989,-0.0001215465|C,0.9828287889,-0.6646870804,- 0.0000294121|H,1.7764493183,-1.3946500103,0.000022764||Version=EM64W-G 09RevD.01|State=1-A|HF=-267.1102186|RMSD=8.433e-009|RMSF=1.528e-004|Ze roPoint=0.0685054|Thermal=0.0721146|Dipole=0.2301207,-0.0000907,0.0001 061|DipoleDeriv=1.1178274,-0.0002279,-0.0001399,-0.0002198,0.5347006,0 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Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 09:54:39 2017.