Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 24756. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\dioxone_B3LYP_breaksym .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.15116 0. 0.19003 C 0.98774 -0.6643 0.10003 C 0.98774 0.6643 0.10002 H -1.37942 -0.00002 1.38191 H 1.78166 -1.39395 0.20005 H 1.78166 1.39395 0.20005 H -2.17958 0.00002 -0.42173 O -0.30939 -1.15694 -0.19007 O -0.30939 1.15694 -0.19003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.2135 estimate D2E/DX2 ! ! R2 R(1,7) 1.1966 estimate D2E/DX2 ! ! R3 R(1,8) 1.4804 estimate D2E/DX2 ! ! R4 R(1,9) 1.4804 estimate D2E/DX2 ! ! R5 R(2,3) 1.3286 estimate D2E/DX2 ! ! R6 R(2,5) 1.0829 estimate D2E/DX2 ! ! R7 R(2,8) 1.4175 estimate D2E/DX2 ! ! R8 R(3,6) 1.0829 estimate D2E/DX2 ! ! R9 R(3,9) 1.4175 estimate D2E/DX2 ! ! A1 A(4,1,7) 109.9049 estimate D2E/DX2 ! ! A2 A(4,1,8) 111.0456 estimate D2E/DX2 ! ! A3 A(4,1,9) 111.0457 estimate D2E/DX2 ! ! A4 A(7,1,8) 110.9427 estimate D2E/DX2 ! ! A5 A(7,1,9) 110.9422 estimate D2E/DX2 ! ! A6 A(8,1,9) 102.7988 estimate D2E/DX2 ! ! A7 A(3,2,5) 132.3598 estimate D2E/DX2 ! ! A8 A(3,2,8) 110.3365 estimate D2E/DX2 ! ! A9 A(5,2,8) 117.1037 estimate D2E/DX2 ! ! A10 A(2,3,6) 132.3598 estimate D2E/DX2 ! ! A11 A(2,3,9) 110.3367 estimate D2E/DX2 ! ! A12 A(6,3,9) 117.1038 estimate D2E/DX2 ! ! A13 A(1,8,2) 101.3129 estimate D2E/DX2 ! ! A14 A(1,9,3) 101.314 estimate D2E/DX2 ! ! D1 D(4,1,8,2) -83.7696 estimate D2E/DX2 ! ! D2 D(7,1,8,2) 153.6925 estimate D2E/DX2 ! ! D3 D(9,1,8,2) 35.0461 estimate D2E/DX2 ! ! D4 D(4,1,9,3) 83.7705 estimate D2E/DX2 ! ! D5 D(7,1,9,3) -153.6919 estimate D2E/DX2 ! ! D6 D(8,1,9,3) -35.0452 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.001 estimate D2E/DX2 ! ! D8 D(5,2,3,9) 174.5761 estimate D2E/DX2 ! ! D9 D(8,2,3,6) -174.5748 estimate D2E/DX2 ! ! D10 D(8,2,3,9) 0.0023 estimate D2E/DX2 ! ! D11 D(3,2,8,1) -22.4636 estimate D2E/DX2 ! ! D12 D(5,2,8,1) 162.0385 estimate D2E/DX2 ! ! D13 D(2,3,9,1) 22.4603 estimate D2E/DX2 ! ! D14 D(6,3,9,1) -162.0391 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 -1.151157 0.000000 0.190031 2 6 0 0.987742 -0.664302 0.100028 3 6 0 0.987742 0.664303 0.100021 4 1 0 -1.379415 -0.000021 1.381913 5 1 0 1.781656 -1.393947 0.200050 6 1 0 1.781655 1.393948 0.200049 7 1 0 -2.179582 0.000020 -0.421729 8 8 0 -0.309392 -1.156943 -0.190069 9 8 0 -0.309392 1.156942 -0.190027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.241492 0.000000 3 C 2.241493 1.328605 0.000000 4 H 1.213542 2.772712 2.772725 0.000000 5 H 3.247242 1.082906 2.208325 3.651328 0.000000 6 H 3.247242 2.208324 1.082906 3.651344 2.787895 7 H 1.196624 3.278032 3.278023 1.973168 4.245134 8 O 1.480392 1.417536 2.254694 2.225881 2.140291 9 O 1.480381 2.254688 1.417525 2.225872 3.321397 6 7 8 9 6 H 0.000000 7 H 4.245120 0.000000 8 O 3.321402 2.211298 0.000000 9 O 2.140282 2.211281 2.313885 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 1.147992 -0.000002 0.192589 2 6 0 -0.989026 0.664301 0.065536 3 6 0 -0.989026 -0.664304 0.065513 4 1 0 1.355558 0.000005 1.388248 5 1 0 -1.784555 1.393945 0.151791 6 1 0 -1.784553 -1.393950 0.151757 7 1 0 2.186865 -0.000015 -0.401255 8 8 0 0.312941 1.156945 -0.202030 9 8 0 0.312940 -1.156940 -0.202015 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4942718 8.2437352 4.4785197 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.169389749256 -0.000004258961 0.363939626224 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 2.169389749256 -0.000004258961 0.363939626224 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 2.169389749256 -0.000004258961 0.363939626224 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.169389749256 -0.000004258961 0.363939626224 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.868988691489 1.255347181094 0.123844414019 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.868988691489 1.255347181094 0.123844414019 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.868988691489 1.255347181094 0.123844414019 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.868988691489 1.255347181094 0.123844414019 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.868988314276 -1.255352407358 0.123801611012 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.868988314276 -1.255352407358 0.123801611012 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.868988314276 -1.255352407358 0.123801611012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.868988314276 -1.255352407358 0.123801611012 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 2.561632817156 0.000008831081 2.623407913834 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 2.561632817156 0.000008831081 2.623407913834 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.372319431503 2.634174396646 0.286843696131 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.372319431503 2.634174396646 0.286843696131 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.372317198866 -2.634183640207 0.286779776357 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.372317198866 -2.634183640207 0.286779776357 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 4.132576161929 -0.000028717878 -0.758261978297 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 4.132576161929 -0.000028717878 -0.758261978297 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.591372508371 2.186309854419 -0.381781630085 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 O8 Shell 22 SP 3 bf 55 - 58 0.591372508371 2.186309854419 -0.381781630085 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 O8 Shell 23 SP 1 bf 59 - 62 0.591372508371 2.186309854419 -0.381781630085 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.591372508371 2.186309854419 -0.381781630085 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.591371390421 -2.186299099205 -0.381753784359 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 O9 Shell 26 SP 3 bf 70 - 73 0.591371390421 -2.186299099205 -0.381753784359 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 O9 Shell 27 SP 1 bf 74 - 77 0.591371390421 -2.186299099205 -0.381753784359 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.591371390421 -2.186299099205 -0.381753784359 0.8000000000D+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 173.9852975373 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= 2.34D-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=7023057. 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) = -267.090569012 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0107 ********************************************************************** 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 -- -19.18069 -19.18069 -10.31910 -10.23935 -10.23844 Alpha occ. eigenvalues -- -1.08770 -0.99686 -0.75898 -0.64306 -0.59802 Alpha occ. eigenvalues -- -0.53085 -0.48753 -0.44491 -0.43212 -0.38615 Alpha occ. eigenvalues -- -0.37210 -0.34445 -0.31787 -0.21095 Alpha virt. eigenvalues -- 0.02552 0.08908 0.09975 0.11476 0.12221 Alpha virt. eigenvalues -- 0.13688 0.15600 0.17777 0.30297 0.38683 Alpha virt. eigenvalues -- 0.48020 0.51713 0.52703 0.54005 0.57342 Alpha virt. eigenvalues -- 0.60468 0.62506 0.66876 0.70961 0.75622 Alpha virt. eigenvalues -- 0.80278 0.82632 0.86744 0.87051 0.94278 Alpha virt. eigenvalues -- 1.00871 1.03929 1.04838 1.06972 1.17554 Alpha virt. eigenvalues -- 1.20030 1.22953 1.37524 1.40688 1.52758 Alpha virt. eigenvalues -- 1.53669 1.56781 1.66299 1.70721 1.77753 Alpha virt. eigenvalues -- 1.87332 1.87461 1.91836 1.92262 2.02401 Alpha virt. eigenvalues -- 2.09514 2.14695 2.21738 2.26684 2.35294 Alpha virt. eigenvalues -- 2.36660 2.48020 2.51663 2.58679 2.71239 Alpha virt. eigenvalues -- 2.73491 2.83649 2.87372 3.07970 3.80540 Alpha virt. eigenvalues -- 4.01361 4.13791 4.25982 4.32601 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18069 -19.18069 -10.31910 -10.23935 -10.23844 1 1 C 1S 0.00001 0.00003 0.99318 -0.00001 0.00000 2 2S 0.00004 0.00020 0.04747 -0.00043 0.00000 3 2PX -0.00004 -0.00020 -0.00091 -0.00005 0.00000 4 2PY -0.00034 0.00007 0.00000 0.00000 0.00002 5 2PZ -0.00003 -0.00015 -0.00026 -0.00014 0.00000 6 3S -0.00051 -0.00252 -0.01268 0.00204 0.00000 7 3PX 0.00011 0.00052 0.00115 -0.00190 0.00000 8 3PY 0.00093 -0.00019 0.00000 0.00000 0.00004 9 3PZ 0.00011 0.00054 -0.00028 0.00045 0.00000 10 4XX 0.00005 0.00026 -0.00853 0.00020 0.00000 11 4YY 0.00008 0.00041 -0.00855 0.00001 0.00000 12 4ZZ 0.00003 0.00014 -0.00861 -0.00009 0.00000 13 4XY 0.00023 -0.00005 0.00000 0.00000 -0.00011 14 4XZ 0.00002 0.00009 0.00002 0.00009 0.00000 15 4YZ 0.00013 -0.00003 0.00000 0.00000 0.00005 16 2 C 1S -0.00001 0.00000 -0.00008 0.70131 0.70268 17 2S -0.00008 0.00021 -0.00033 0.03419 0.03492 18 2PX -0.00022 0.00026 0.00004 0.00070 0.00067 19 2PY -0.00005 0.00014 0.00011 0.00036 -0.00015 20 2PZ 0.00004 -0.00007 -0.00001 -0.00006 -0.00011 21 3S 0.00135 -0.00134 0.00059 -0.00484 -0.01173 22 3PX 0.00135 -0.00067 0.00100 -0.00040 -0.00002 23 3PY 0.00011 -0.00045 -0.00063 0.00001 0.00281 24 3PZ -0.00026 0.00021 0.00003 -0.00005 0.00007 25 4XX -0.00012 0.00013 0.00016 -0.00655 -0.00623 26 4YY -0.00013 0.00001 -0.00002 -0.00655 -0.00627 27 4ZZ -0.00004 0.00001 -0.00011 -0.00689 -0.00675 28 4XY -0.00002 0.00011 -0.00002 0.00001 -0.00007 29 4XZ 0.00003 -0.00001 0.00003 -0.00008 -0.00010 30 4YZ 0.00001 -0.00003 -0.00002 0.00002 -0.00002 31 3 C 1S 0.00000 0.00000 -0.00008 0.70235 -0.70164 32 2S 0.00015 0.00017 -0.00033 0.03424 -0.03487 33 2PX 0.00030 0.00015 0.00004 0.00070 -0.00067 34 2PY -0.00010 -0.00011 -0.00011 -0.00036 -0.00015 35 2PZ -0.00007 -0.00005 -0.00001 -0.00006 0.00011 36 3S -0.00177 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0.45883 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00006 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00059 0.00148 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00413 80 4ZZ 0.00000 0.00000 0.00000 -0.00037 -0.00613 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53375 72 2PY 0.00000 0.67376 73 2PZ 0.00000 0.00000 0.79786 74 3S 0.00000 0.00000 0.00000 0.75723 75 3PX 0.14261 0.00000 0.00000 0.00000 0.15409 76 3PY 0.00000 0.21855 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.28227 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00098 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01101 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00972 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.28380 77 3PZ 0.00000 0.40226 78 4XX 0.00000 0.00000 0.00094 79 4YY 0.00000 0.00000 -0.00005 0.00274 80 4ZZ 0.00000 0.00000 0.00000 -0.00008 0.00104 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00148 82 4XZ 0.00000 0.00066 83 4YZ 0.00000 0.00000 0.00137 Gross orbital populations: 1 1 1 C 1S 1.99204 2 2S 0.70432 3 2PX 0.64844 4 2PY 0.50204 5 2PZ 0.70433 6 3S 0.55618 7 3PX 0.22393 8 3PY 0.11390 9 3PZ 0.31104 10 4XX 0.00931 11 4YY 0.00109 12 4ZZ 0.00740 13 4XY 0.01997 14 4XZ 0.01210 15 4YZ 0.01117 16 2 C 1S 1.99168 17 2S 0.70913 18 2PX 0.62096 19 2PY 0.76977 20 2PZ 0.63269 21 3S 0.45921 22 3PX 0.13167 23 3PY 0.16371 24 3PZ 0.42323 25 4XX 0.01219 26 4YY 0.00871 27 4ZZ -0.02537 28 4XY 0.01970 29 4XZ 0.00810 30 4YZ 0.00849 31 3 C 1S 1.99168 32 2S 0.70913 33 2PX 0.62096 34 2PY 0.76978 35 2PZ 0.63269 36 3S 0.45920 37 3PX 0.13166 38 3PY 0.16371 39 3PZ 0.42323 40 4XX 0.01219 41 4YY 0.00871 42 4ZZ -0.02537 43 4XY 0.01970 44 4XZ 0.00810 45 4YZ 0.00849 46 4 H 1S 0.49904 47 2S 0.37587 48 5 H 1S 0.52489 49 2S 0.30785 50 6 H 1S 0.52489 51 2S 0.30784 52 7 H 1S 0.49951 53 2S 0.33824 54 8 O 1S 1.99252 55 2S 0.90929 56 2PX 0.80429 57 2PY 0.96622 58 2PZ 1.10103 59 3S 1.01641 60 3PX 0.41679 61 3PY 0.57160 62 3PZ 0.67642 63 4XX 0.00982 64 4YY -0.00106 65 4ZZ -0.01384 66 4XY 0.00962 67 4XZ 0.00491 68 4YZ 0.00444 69 9 O 1S 1.99252 70 2S 0.90929 71 2PX 0.80429 72 2PY 0.96622 73 2PZ 1.10103 74 3S 1.01640 75 3PX 0.41679 76 3PY 0.57160 77 3PZ 0.67642 78 4XX 0.00982 79 4YY -0.00106 80 4ZZ -0.01384 81 4XY 0.00962 82 4XZ 0.00491 83 4YZ 0.00444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.750058 -0.056945 -0.056948 0.321877 0.005550 0.005550 2 C -0.056945 4.849227 0.606616 0.007629 0.371008 -0.042301 3 C -0.056948 0.606616 4.849210 0.007630 -0.042300 0.371007 4 H 0.321877 0.007629 0.007630 0.675944 0.000133 0.000133 5 H 0.005550 0.371008 -0.042300 0.000133 0.528478 0.001022 6 H 0.005550 -0.042301 0.371007 0.000133 0.001022 0.528479 7 H 0.354602 0.003887 0.003887 -0.046914 -0.000133 -0.000133 8 O 0.246755 0.241004 -0.046246 -0.045755 -0.033498 0.002476 9 O 0.246755 -0.046247 0.241010 -0.045757 0.002476 -0.033499 7 8 9 1 C 0.354602 0.246755 0.246755 2 C 0.003887 0.241004 -0.046247 3 C 0.003887 -0.046246 0.241010 4 H -0.046914 -0.045755 -0.045757 5 H -0.000133 -0.033498 0.002476 6 H -0.000133 0.002476 -0.033499 7 H 0.569592 -0.023517 -0.023517 8 O -0.023517 8.176476 -0.049261 9 O -0.023517 -0.049261 8.176471 Mulliken charges: 1 1 C 0.182746 2 C 0.066123 3 C 0.066136 4 H 0.125081 5 H 0.167265 6 H 0.167266 7 H 0.162247 8 O -0.468433 9 O -0.468431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.470075 2 C 0.233387 3 C 0.233402 8 O -0.468433 9 O -0.468431 Electronic spatial extent (au): = 304.5116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6065 Y= -0.0001 Z= 0.9081 Tot= 1.0920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5227 YY= -31.1527 ZZ= -29.9535 XY= 0.0000 XZ= 0.0435 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3536 YY= -3.2764 ZZ= -2.0772 XY= 0.0000 XZ= 0.0435 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9564 YYY= -0.0001 ZZZ= -1.3831 XYY= -6.8183 XXY= -0.0001 XXZ= -0.2914 XZZ= 2.7209 YZZ= 0.0000 YYZ= 0.5459 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.9640 YYYY= -156.9517 ZZZZ= -41.2291 XXXY= -0.0001 XXXZ= -5.3948 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.7514 ZZZY= 0.0000 XXYY= -48.1371 XXZZ= -38.6885 YYZZ= -33.6913 XXYZ= 0.0001 YYXZ= -0.3424 ZZXY= 0.0000 N-N= 1.739852975373D+02 E-N=-9.726576954190D+02 KE= 2.642632501771D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.180690 29.029133 2 O -19.180686 29.029601 3 O -10.319098 15.895248 4 O -10.239351 15.874702 5 O -10.238440 15.888298 6 O -1.087700 2.279222 7 O -0.996863 2.784496 8 O -0.758978 1.779830 9 O -0.643058 1.895229 10 O -0.598016 1.701286 11 O -0.530852 1.293242 12 O -0.487534 1.350760 13 O -0.444908 1.694634 14 O -0.432122 1.583230 15 O -0.386150 2.043040 16 O -0.372102 2.340961 17 O -0.344452 1.345714 18 O -0.317866 2.422199 19 O -0.210947 1.900800 20 V 0.025521 1.624816 21 V 0.089082 1.237863 22 V 0.099750 1.959664 23 V 0.114762 2.085019 24 V 0.122213 1.122258 25 V 0.136883 1.487822 26 V 0.156004 1.427715 27 V 0.177772 2.472891 28 V 0.302973 2.100912 29 V 0.386828 2.088096 30 V 0.480198 1.774934 31 V 0.517126 2.211859 32 V 0.527034 2.507996 33 V 0.540049 2.124341 34 V 0.573423 1.766334 35 V 0.604681 2.466604 36 V 0.625056 2.196064 37 V 0.668762 1.989522 38 V 0.709612 2.191884 39 V 0.756223 2.537958 40 V 0.802782 2.449325 41 V 0.826319 2.799245 42 V 0.867438 2.431268 43 V 0.870505 2.730628 44 V 0.942784 3.080618 45 V 1.008712 2.500155 46 V 1.039294 2.426375 47 V 1.048380 2.944787 48 V 1.069717 2.980484 49 V 1.175538 2.740245 50 V 1.200297 2.574805 51 V 1.229527 3.206556 52 V 1.375237 2.502381 53 V 1.406877 2.694625 54 V 1.527579 2.884604 55 V 1.536686 2.742329 56 V 1.567806 2.727698 57 V 1.662989 2.770280 58 V 1.707209 2.859948 59 V 1.777530 3.052488 60 V 1.873320 3.636417 61 V 1.874607 3.559767 62 V 1.918364 3.615109 63 V 1.922620 3.463983 64 V 2.024008 3.458956 65 V 2.095140 3.502635 66 V 2.146951 3.910802 67 V 2.217383 3.488824 68 V 2.266838 3.557090 69 V 2.352936 3.627562 70 V 2.366600 3.661592 71 V 2.480196 3.715814 72 V 2.516627 4.204394 73 V 2.586787 4.022657 74 V 2.712392 4.830862 75 V 2.734912 4.427843 76 V 2.836487 4.643717 77 V 2.873720 4.629484 78 V 3.079705 4.693809 79 V 3.805398 10.394521 80 V 4.013606 10.964208 81 V 4.137909 10.154907 82 V 4.259821 10.142977 83 V 4.326006 9.971946 Total kinetic energy from orbitals= 2.642632501771D+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 -0.010577692 -0.000002387 -0.007649131 2 6 -0.012983800 -0.007650972 -0.006822120 3 6 -0.012982545 0.007648174 -0.006815668 4 1 0.013606248 0.000000810 -0.049491889 5 1 -0.002672889 0.001448175 -0.000043433 6 1 -0.002672876 -0.001447912 -0.000042879 7 1 0.049040431 -0.000001516 0.024135807 8 8 -0.010378159 0.025164926 0.023367965 9 8 -0.010378717 -0.025159297 0.023361350 ------------------------------------------------------------------- Cartesian Forces: Max 0.049491889 RMS 0.018187924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054486348 RMS 0.015814329 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 --- 0.01280 0.02136 0.02433 0.02762 0.07930 Eigenvalues --- 0.09928 0.10945 0.11169 0.15929 0.15955 Eigenvalues --- 0.21594 0.22753 0.23703 0.24913 0.32685 Eigenvalues --- 0.33077 0.35645 0.35645 0.39709 0.42347 Eigenvalues --- 0.56630 RFO step: Lambda=-3.20144560D-02 EMin= 1.27965995D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.06044254 RMS(Int)= 0.00134340 Iteration 2 RMS(Cart)= 0.00107333 RMS(Int)= 0.00048816 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00048816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29326 -0.05117 0.00000 -0.17677 -0.17677 2.11649 R2 2.26129 -0.05449 0.00000 -0.18013 -0.18013 2.08116 R3 2.79754 -0.03461 0.00000 -0.08727 -0.08713 2.71041 R4 2.79751 -0.03461 0.00000 -0.08726 -0.08711 2.71040 R5 2.51070 0.00096 0.00000 0.00295 0.00277 2.51347 R6 2.04640 -0.00294 0.00000 -0.00703 -0.00703 2.03936 R7 2.67875 -0.01755 0.00000 -0.03471 -0.03478 2.64398 R8 2.04640 -0.00294 0.00000 -0.00703 -0.00703 2.03936 R9 2.67873 -0.01755 0.00000 -0.03470 -0.03477 2.64397 A1 1.91820 0.00485 0.00000 0.02198 0.02171 1.93991 A2 1.93811 -0.00658 0.00000 -0.03660 -0.03636 1.90175 A3 1.93811 -0.00658 0.00000 -0.03660 -0.03636 1.90176 A4 1.93632 -0.00428 0.00000 -0.00890 -0.00895 1.92737 A5 1.93631 -0.00428 0.00000 -0.00889 -0.00894 1.92737 A6 1.79418 0.01708 0.00000 0.06969 0.06966 1.86384 A7 2.31012 0.00236 0.00000 0.00446 0.00488 2.31499 A8 1.92573 -0.00260 0.00000 0.00128 0.00009 1.92582 A9 2.04384 0.00049 0.00000 -0.00362 -0.00318 2.04066 A10 2.31011 0.00235 0.00000 0.00446 0.00488 2.31499 A11 1.92574 -0.00260 0.00000 0.00128 0.00009 1.92582 A12 2.04385 0.00049 0.00000 -0.00362 -0.00318 2.04066 A13 1.76824 -0.00348 0.00000 -0.00385 -0.00487 1.76338 A14 1.76826 -0.00348 0.00000 -0.00386 -0.00488 1.76338 D1 -1.46206 -0.00153 0.00000 -0.04750 -0.04720 -1.50925 D2 2.68244 -0.00014 0.00000 -0.04379 -0.04391 2.63853 D3 0.61167 -0.00271 0.00000 -0.06827 -0.06924 0.54243 D4 1.46207 0.00153 0.00000 0.04749 0.04719 1.50926 D5 -2.68243 0.00014 0.00000 0.04378 0.04391 -2.63852 D6 -0.61165 0.00271 0.00000 0.06825 0.06923 -0.54243 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 3.04693 0.00331 0.00000 0.02841 0.02819 3.07512 D9 -3.04690 -0.00331 0.00000 -0.02843 -0.02821 -3.07512 D10 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D11 -0.39206 0.00642 0.00000 0.05811 0.05756 -0.33450 D12 2.82811 0.00352 0.00000 0.03406 0.03382 2.86193 D13 0.39201 -0.00641 0.00000 -0.05807 -0.05752 0.33449 D14 -2.82812 -0.00352 0.00000 -0.03405 -0.03381 -2.86193 Item Value Threshold Converged? Maximum Force 0.054486 0.000450 NO RMS Force 0.015814 0.000300 NO Maximum Displacement 0.223726 0.001800 NO RMS Displacement 0.060739 0.001200 NO Predicted change in Energy=-1.782488D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125848 0.000001 0.185439 2 6 0 0.955724 -0.665035 0.097714 3 6 0 0.955723 0.665035 0.097719 4 1 0 -1.334085 -0.000011 1.285910 5 1 0 1.744356 -1.396053 0.188879 6 1 0 1.744355 1.396052 0.188898 7 1 0 -2.061191 0.000009 -0.395941 8 8 0 -0.334589 -1.151393 -0.139188 9 8 0 -0.334587 1.151395 -0.139163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.186986 0.000000 3 C 2.186984 1.330070 0.000000 4 H 1.120000 2.664075 2.664077 0.000000 5 H 3.191716 1.079185 2.208696 3.553760 0.000000 6 H 3.191713 2.208695 1.079185 3.553761 2.792105 7 H 1.101304 3.128539 3.128535 1.832295 4.095510 8 O 1.434287 1.399134 2.240634 2.087001 2.118844 9 O 1.434283 2.240632 1.399128 2.086998 3.304407 6 7 8 9 6 H 0.000000 7 H 4.095504 0.000000 8 O 3.304409 2.091125 0.000000 9 O 2.118839 2.091121 2.302787 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 1.109409 0.000001 0.165038 2 6 0 -0.970842 0.665033 0.050150 3 6 0 -0.970837 -0.665037 0.050143 4 1 0 1.303262 0.000003 1.268133 5 1 0 -1.760598 1.396048 0.131018 6 1 0 -1.760591 -1.396057 0.131011 7 1 0 2.052263 0.000000 -0.404082 8 8 0 0.322454 1.151395 -0.169881 9 8 0 0.322457 -1.151392 -0.169877 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0192372 8.4142094 4.5995781 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 177.4309477925 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= 2.25D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\dioxone_B3LYP_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.001818 -0.000001 Ang= -0.21 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=7023057. 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) = -267.108872821 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0091 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 -0.005753388 -0.000001845 -0.000297710 2 6 -0.001997369 -0.005369000 -0.002624924 3 6 -0.001994862 0.005368018 -0.002622580 4 1 0.001926375 0.000000104 -0.008859842 5 1 0.000223236 0.000624310 -0.000259027 6 1 0.000223247 -0.000624278 -0.000259019 7 1 0.007325353 -0.000000135 0.001763981 8 8 0.000024294 0.009649861 0.006580672 9 8 0.000023115 -0.009647036 0.006578447 ------------------------------------------------------------------- Cartesian Forces: Max 0.009649861 RMS 0.004410971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009063530 RMS 0.002977850 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.83D-02 DEPred=-1.78D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0307D+00 Trust test= 1.03D+00 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01161 0.02107 0.02426 0.02760 0.07538 Eigenvalues --- 0.09773 0.11407 0.11701 0.15965 0.15979 Eigenvalues --- 0.21819 0.21878 0.24148 0.26979 0.31550 Eigenvalues --- 0.33302 0.35645 0.35652 0.39898 0.42057 Eigenvalues --- 0.56620 RFO step: Lambda=-1.03319981D-03 EMin= 1.16137864D-02 Quartic linear search produced a step of 0.15733. Iteration 1 RMS(Cart)= 0.03772399 RMS(Int)= 0.00113040 Iteration 2 RMS(Cart)= 0.00131086 RMS(Int)= 0.00043140 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00043140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11649 -0.00906 -0.02781 -0.00518 -0.03299 2.08350 R2 2.08116 -0.00715 -0.02834 0.00600 -0.02234 2.05883 R3 2.71041 -0.00685 -0.01371 -0.00421 -0.01802 2.69239 R4 2.71040 -0.00685 -0.01371 -0.00421 -0.01802 2.69239 R5 2.51347 0.00139 0.00044 0.00132 0.00189 2.51535 R6 2.03936 -0.00028 -0.00111 0.00049 -0.00061 2.03875 R7 2.64398 -0.00329 -0.00547 -0.00256 -0.00799 2.63599 R8 2.03936 -0.00028 -0.00111 0.00049 -0.00061 2.03875 R9 2.64397 -0.00329 -0.00547 -0.00256 -0.00798 2.63599 A1 1.93991 0.00127 0.00342 0.00854 0.01190 1.95181 A2 1.90175 -0.00037 -0.00572 0.00552 0.00013 1.90189 A3 1.90176 -0.00037 -0.00572 0.00552 0.00013 1.90189 A4 1.92737 0.00035 -0.00141 -0.00452 -0.00568 1.92169 A5 1.92737 0.00035 -0.00141 -0.00452 -0.00568 1.92169 A6 1.86384 -0.00134 0.01096 -0.01107 -0.00130 1.86254 A7 2.31499 0.00068 0.00077 -0.00271 -0.00163 2.31337 A8 1.92582 -0.00247 0.00001 -0.00488 -0.00553 1.92029 A9 2.04066 0.00181 -0.00050 0.00742 0.00722 2.04788 A10 2.31499 0.00068 0.00077 -0.00271 -0.00163 2.31336 A11 1.92582 -0.00247 0.00001 -0.00488 -0.00553 1.92030 A12 2.04066 0.00181 -0.00050 0.00742 0.00722 2.04788 A13 1.76338 0.00390 -0.00077 0.03356 0.03151 1.79489 A14 1.76338 0.00390 -0.00077 0.03356 0.03151 1.79489 D1 -1.50925 -0.00064 -0.00743 -0.07214 -0.07934 -1.58859 D2 2.63853 -0.00220 -0.00691 -0.08351 -0.09060 2.54793 D3 0.54243 -0.00200 -0.01089 -0.06880 -0.07982 0.46261 D4 1.50926 0.00064 0.00742 0.07214 0.07934 1.58859 D5 -2.63852 0.00220 0.00691 0.08351 0.09060 -2.54793 D6 -0.54243 0.00200 0.01089 0.06880 0.07982 -0.46261 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 3.07512 0.00027 0.00444 -0.00309 0.00149 3.07661 D9 -3.07512 -0.00027 -0.00444 0.00309 -0.00149 -3.07661 D10 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D11 -0.33450 0.00116 0.00906 0.03771 0.04707 -0.28743 D12 2.86193 0.00095 0.00532 0.04060 0.04612 2.90805 D13 0.33449 -0.00116 -0.00905 -0.03771 -0.04706 0.28743 D14 -2.86193 -0.00095 -0.00532 -0.04060 -0.04612 -2.90804 Item Value Threshold Converged? Maximum Force 0.009064 0.000450 NO RMS Force 0.002978 0.000300 NO Maximum Displacement 0.109287 0.001800 NO RMS Displacement 0.037494 0.001200 NO Predicted change in Energy=-1.302929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136402 0.000000 0.199046 2 6 0 0.962494 -0.665534 0.095846 3 6 0 0.962494 0.665534 0.095854 4 1 0 -1.391917 -0.000010 1.271573 5 1 0 1.755128 -1.395041 0.154920 6 1 0 1.755129 1.395040 0.154942 7 1 0 -2.026330 0.000006 -0.429447 8 8 0 -0.335371 -1.143185 -0.086243 9 8 0 -0.335369 1.143189 -0.086223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.204303 0.000000 3 C 2.204303 1.331068 0.000000 4 H 1.102543 2.714500 2.714501 0.000000 5 H 3.210768 1.078860 2.208558 3.618967 0.000000 6 H 3.210768 2.208558 1.078860 3.618968 2.790081 7 H 1.089484 3.106758 3.106757 1.815474 4.072722 8 O 1.424750 1.394906 2.233625 2.065624 2.119382 9 O 1.424749 2.233624 1.394903 2.065624 3.297111 6 7 8 9 6 H 0.000000 7 H 4.072722 0.000000 8 O 3.297112 2.069786 0.000000 9 O 2.119380 2.069786 2.286373 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 1.122649 -0.000003 0.139204 2 6 0 -0.976612 0.665537 0.043749 3 6 0 -0.976615 -0.665532 0.043746 4 1 0 1.382118 -0.000003 1.210781 5 1 0 -1.769021 1.395045 0.105751 6 1 0 -1.769028 -1.395036 0.105750 7 1 0 2.010254 -0.000006 -0.492566 8 8 0 0.320575 1.143186 -0.143120 9 8 0 0.320568 -1.143187 -0.143119 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9806652 8.5621810 4.5956334 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 177.9306376707 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= 2.23D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\dioxone_B3LYP_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 -0.003663 0.000002 Ang= 0.42 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=7023057. 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) = -267.110074891 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 0.003038497 -0.000000395 -0.001301655 2 6 -0.002104784 -0.000883314 -0.001119308 3 6 -0.002103977 0.000882988 -0.001118386 4 1 -0.001612470 0.000000088 0.001245155 5 1 -0.000398285 -0.000045640 -0.000145853 6 1 -0.000398415 0.000045613 -0.000145916 7 1 -0.000692877 0.000000070 -0.001031219 8 8 0.002136477 -0.000985416 0.001808839 9 8 0.002135834 0.000986006 0.001808344 ------------------------------------------------------------------- Cartesian Forces: Max 0.003038497 RMS 0.001326605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002456633 RMS 0.000842821 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= -1.20D-03 DEPred=-1.30D-03 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 8.4853D-01 7.0463D-01 Trust test= 9.23D-01 RLast= 2.35D-01 DXMaxT set to 7.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00931 0.02068 0.02421 0.02757 0.07538 Eigenvalues --- 0.10027 0.11388 0.11704 0.15966 0.16049 Eigenvalues --- 0.21997 0.24143 0.24664 0.28795 0.33424 Eigenvalues --- 0.33654 0.35645 0.35681 0.40071 0.42012 Eigenvalues --- 0.56750 RFO step: Lambda=-5.26052689D-04 EMin= 9.30873689D-03 Quartic linear search produced a step of 0.21028. Iteration 1 RMS(Cart)= 0.03572376 RMS(Int)= 0.00102876 Iteration 2 RMS(Cart)= 0.00108237 RMS(Int)= 0.00044413 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00044413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08350 0.00158 -0.00694 0.01373 0.00679 2.09029 R2 2.05883 0.00116 -0.00470 0.01028 0.00559 2.06441 R3 2.69239 0.00039 -0.00379 0.00554 0.00157 2.69395 R4 2.69239 0.00039 -0.00379 0.00554 0.00157 2.69395 R5 2.51535 0.00104 0.00040 0.00089 0.00151 2.51687 R6 2.03875 -0.00027 -0.00013 -0.00074 -0.00087 2.03788 R7 2.63599 -0.00246 -0.00168 -0.00597 -0.00757 2.62842 R8 2.03875 -0.00027 -0.00013 -0.00074 -0.00087 2.03788 R9 2.63599 -0.00246 -0.00168 -0.00597 -0.00757 2.62842 A1 1.95181 -0.00041 0.00250 -0.00947 -0.00700 1.94482 A2 1.90189 0.00008 0.00003 0.00481 0.00501 1.90690 A3 1.90189 0.00007 0.00003 0.00481 0.00501 1.90690 A4 1.92169 -0.00029 -0.00119 -0.00718 -0.00799 1.91371 A5 1.92169 -0.00029 -0.00119 -0.00719 -0.00799 1.91371 A6 1.86254 0.00090 -0.00027 0.01563 0.01398 1.87652 A7 2.31337 0.00006 -0.00034 -0.00069 -0.00076 2.31260 A8 1.92029 0.00055 -0.00116 0.00751 0.00579 1.92608 A9 2.04788 -0.00060 0.00152 -0.00635 -0.00457 2.04331 A10 2.31336 0.00006 -0.00034 -0.00069 -0.00076 2.31260 A11 1.92030 0.00055 -0.00116 0.00751 0.00579 1.92608 A12 2.04788 -0.00060 0.00152 -0.00635 -0.00457 2.04331 A13 1.79489 -0.00082 0.00663 0.00317 0.00842 1.80331 A14 1.79489 -0.00082 0.00663 0.00317 0.00842 1.80331 D1 -1.58859 -0.00121 -0.01668 -0.07989 -0.09646 -1.68505 D2 2.54793 -0.00056 -0.01905 -0.06660 -0.08589 2.46204 D3 0.46261 -0.00059 -0.01679 -0.06324 -0.08008 0.38253 D4 1.58859 0.00121 0.01668 0.07989 0.09646 1.68505 D5 -2.54793 0.00056 0.01905 0.06660 0.08588 -2.46204 D6 -0.46261 0.00059 0.01678 0.06324 0.08007 -0.38254 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.07661 0.00014 0.00031 0.00918 0.00956 3.08616 D9 -3.07661 -0.00014 -0.00031 -0.00918 -0.00956 -3.08617 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.28743 0.00047 0.00990 0.03979 0.04983 -0.23760 D12 2.90805 0.00034 0.00970 0.03203 0.04183 2.94987 D13 0.28743 -0.00047 -0.00990 -0.03977 -0.04982 0.23761 D14 -2.90804 -0.00034 -0.00970 -0.03203 -0.04182 -2.94987 Item Value Threshold Converged? Maximum Force 0.002457 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.118693 0.001800 NO RMS Displacement 0.035672 0.001200 NO Predicted change in Energy=-3.007418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135983 0.000000 0.210897 2 6 0 0.967025 -0.665935 0.090231 3 6 0 0.967025 0.665935 0.090244 4 1 0 -1.454727 -0.000007 1.270114 5 1 0 1.761344 -1.394526 0.124320 6 1 0 1.761344 1.394525 0.124347 7 1 0 -1.994747 0.000005 -0.464342 8 8 0 -0.330712 -1.149771 -0.037780 9 8 0 -0.330711 1.149773 -0.037765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.209225 0.000000 3 C 2.209224 1.331870 0.000000 4 H 1.106136 2.774971 2.774969 0.000000 5 H 3.216629 1.078401 2.208530 3.687904 0.000000 6 H 3.216628 2.208529 1.078401 3.687901 2.789051 7 H 1.092439 3.085956 3.085956 1.816579 4.049624 8 O 1.425579 1.390901 2.235464 2.072668 2.112552 9 O 1.425579 2.235464 1.390900 2.072668 3.297942 6 7 8 9 6 H 0.000000 7 H 4.049625 0.000000 8 O 3.297942 2.067113 0.000000 9 O 2.112552 2.067113 2.299544 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 1.127277 0.000001 0.113919 2 6 0 -0.977781 0.665934 0.036869 3 6 0 -0.977780 -0.665936 0.036871 4 1 0 1.467904 0.000000 1.166302 5 1 0 -1.771223 1.394524 0.087418 6 1 0 -1.771221 -1.394527 0.087424 7 1 0 1.971862 0.000002 -0.578973 8 8 0 0.317023 1.149773 -0.118007 9 8 0 0.317025 -1.149772 -0.118009 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9967975 8.5365666 4.5662384 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 177.8080972725 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= 2.23D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\dioxone_B3LYP_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 -0.003781 -0.000002 Ang= -0.43 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=7023057. 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) = -267.110404064 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 -0.002719131 0.000000127 0.000177289 2 6 0.000038036 0.000895882 -0.000294290 3 6 0.000038654 -0.000896049 -0.000294852 4 1 -0.000236020 -0.000000050 -0.001047779 5 1 0.000040502 -0.000040550 -0.000059658 6 1 0.000040551 0.000040638 -0.000059836 7 1 -0.000370982 0.000000005 0.000494361 8 8 0.001584447 0.000545216 0.000542144 9 8 0.001583943 -0.000545219 0.000542620 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719131 RMS 0.000792526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001944683 RMS 0.000593933 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 2 3 4 DE= -3.29D-04 DEPred=-3.01D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.1850D+00 7.0807D-01 Trust test= 1.09D+00 RLast= 2.36D-01 DXMaxT set to 7.08D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00617 0.02051 0.02422 0.02757 0.07473 Eigenvalues --- 0.09979 0.11509 0.11828 0.15976 0.16051 Eigenvalues --- 0.22159 0.24197 0.26130 0.28995 0.33573 Eigenvalues --- 0.35645 0.35678 0.36103 0.40278 0.42341 Eigenvalues --- 0.57881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.93018833D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22595 -0.22595 Iteration 1 RMS(Cart)= 0.01800044 RMS(Int)= 0.00028214 Iteration 2 RMS(Cart)= 0.00026080 RMS(Int)= 0.00018502 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09029 -0.00094 0.00153 -0.00517 -0.00364 2.08665 R2 2.06441 -0.00001 0.00126 -0.00001 0.00125 2.06566 R3 2.69395 0.00080 0.00035 0.00347 0.00376 2.69771 R4 2.69395 0.00080 0.00035 0.00347 0.00376 2.69771 R5 2.51687 -0.00127 0.00034 -0.00314 -0.00271 2.51416 R6 2.03788 0.00006 -0.00020 0.00018 -0.00002 2.03787 R7 2.62842 -0.00010 -0.00171 -0.00082 -0.00250 2.62592 R8 2.03788 0.00006 -0.00020 0.00018 -0.00002 2.03787 R9 2.62842 -0.00010 -0.00171 -0.00082 -0.00250 2.62592 A1 1.94482 -0.00060 -0.00158 -0.00608 -0.00767 1.93715 A2 1.90690 0.00036 0.00113 0.00110 0.00236 1.90926 A3 1.90690 0.00036 0.00113 0.00110 0.00236 1.90926 A4 1.91371 0.00088 -0.00180 0.00542 0.00375 1.91745 A5 1.91371 0.00088 -0.00180 0.00542 0.00375 1.91745 A6 1.87652 -0.00194 0.00316 -0.00702 -0.00442 1.87209 A7 2.31260 0.00005 -0.00017 0.00022 0.00016 2.31276 A8 1.92608 -0.00009 0.00131 -0.00038 0.00070 1.92678 A9 2.04331 0.00004 -0.00103 0.00020 -0.00073 2.04258 A10 2.31260 0.00005 -0.00017 0.00022 0.00016 2.31276 A11 1.92608 -0.00009 0.00131 -0.00038 0.00070 1.92678 A12 2.04331 0.00004 -0.00103 0.00020 -0.00073 2.04258 A13 1.80331 0.00115 0.00190 0.00960 0.01095 1.81426 A14 1.80331 0.00115 0.00190 0.00960 0.01095 1.81426 D1 -1.68505 -0.00007 -0.02180 -0.02284 -0.04456 -1.72961 D2 2.46204 -0.00013 -0.01941 -0.01948 -0.03897 2.42307 D3 0.38253 -0.00054 -0.01809 -0.02492 -0.04297 0.33956 D4 1.68505 0.00007 0.02179 0.02285 0.04456 1.72961 D5 -2.46204 0.00013 0.01941 0.01949 0.03897 -2.42307 D6 -0.38254 0.00054 0.01809 0.02493 0.04298 -0.33956 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.08616 -0.00005 0.00216 0.00095 0.00318 3.08935 D9 -3.08617 0.00005 -0.00216 -0.00093 -0.00317 -3.08934 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D11 -0.23760 0.00001 0.01126 0.01387 0.02529 -0.21231 D12 2.94987 0.00005 0.00945 0.01309 0.02264 2.97251 D13 0.23761 -0.00001 -0.01126 -0.01389 -0.02531 0.21230 D14 -2.94987 -0.00005 -0.00945 -0.01310 -0.02265 -2.97252 Item Value Threshold Converged? Maximum Force 0.001945 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.064228 0.001800 NO RMS Displacement 0.017930 0.001200 NO Predicted change in Energy=-6.258612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141103 0.000000 0.215856 2 6 0 0.972307 -0.665218 0.088268 3 6 0 0.972308 0.665218 0.088277 4 1 0 -1.488715 -0.000011 1.263923 5 1 0 1.766970 -1.393930 0.108758 6 1 0 1.766972 1.393929 0.108777 7 1 0 -1.986511 0.000007 -0.477079 8 8 0 -0.326186 -1.149504 -0.013267 9 8 0 -0.326185 1.149508 -0.013245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219301 0.000000 3 C 2.219301 1.330436 0.000000 4 H 1.104210 2.807365 2.807367 0.000000 5 H 3.226670 1.078393 2.207261 3.725172 0.000000 6 H 3.226671 2.207261 1.078393 3.725175 2.787859 7 H 1.093102 3.084922 3.084922 1.810770 4.046589 8 O 1.427566 1.389577 2.233744 2.074614 2.110908 9 O 1.427567 2.233745 1.389578 2.074615 3.296249 6 7 8 9 6 H 0.000000 7 H 4.046589 0.000000 8 O 3.296249 2.071998 0.000000 9 O 2.110909 2.071998 2.299011 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 1.135532 0.000001 0.100471 2 6 0 -0.980671 0.665218 0.033650 3 6 0 -0.980671 -0.665218 0.033647 4 1 0 1.513107 0.000002 1.138121 5 1 0 -1.774418 1.393929 0.076965 6 1 0 -1.774418 -1.393930 0.076960 7 1 0 1.960686 0.000000 -0.616462 8 8 0 0.314368 1.149505 -0.105139 9 8 0 0.314370 -1.149506 -0.105136 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9542580 8.5654499 4.5508283 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 177.7136370444 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= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\dioxone_B3LYP_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.001909 0.000000 Ang= 0.22 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=7023057. 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) = -267.110471562 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 0.000599637 0.000000052 0.000073171 2 6 -0.000066869 0.000347450 -0.000088496 3 6 -0.000067261 -0.000347285 -0.000087708 4 1 -0.000104850 0.000000067 -0.000026906 5 1 -0.000083575 -0.000108394 -0.000003096 6 1 -0.000083676 0.000108423 -0.000002995 7 1 0.000161766 -0.000000091 -0.000099403 8 8 -0.000177891 -0.000460416 0.000117932 9 8 -0.000177281 0.000460193 0.000117500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599637 RMS 0.000213489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468724 RMS 0.000149116 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.75D-05 DEPred=-6.26D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.1908D+00 3.4793D-01 Trust test= 1.08D+00 RLast= 1.16D-01 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00440 0.02039 0.02423 0.02757 0.07536 Eigenvalues --- 0.09884 0.11489 0.11824 0.15979 0.16011 Eigenvalues --- 0.22232 0.24205 0.28484 0.29909 0.33625 Eigenvalues --- 0.35609 0.35645 0.35799 0.40364 0.42506 Eigenvalues --- 0.58431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.02610635D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98813 0.14243 -0.13056 Iteration 1 RMS(Cart)= 0.00470953 RMS(Int)= 0.00010256 Iteration 2 RMS(Cart)= 0.00001943 RMS(Int)= 0.00010118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08665 0.00001 0.00093 -0.00119 -0.00026 2.08639 R2 2.06566 -0.00006 0.00071 -0.00062 0.00010 2.06576 R3 2.69771 -0.00003 0.00016 0.00025 0.00037 2.69808 R4 2.69771 -0.00003 0.00016 0.00025 0.00037 2.69808 R5 2.51416 0.00002 0.00023 -0.00053 -0.00025 2.51391 R6 2.03787 0.00001 -0.00011 0.00015 0.00004 2.03791 R7 2.62592 -0.00006 -0.00096 0.00054 -0.00040 2.62552 R8 2.03787 0.00001 -0.00011 0.00015 0.00004 2.03791 R9 2.62592 -0.00006 -0.00096 0.00054 -0.00040 2.62552 A1 1.93715 0.00004 -0.00082 -0.00011 -0.00093 1.93621 A2 1.90926 -0.00005 0.00063 0.00023 0.00091 1.91017 A3 1.90926 -0.00005 0.00063 0.00023 0.00091 1.91017 A4 1.91745 -0.00020 -0.00109 -0.00033 -0.00133 1.91612 A5 1.91745 -0.00020 -0.00109 -0.00033 -0.00133 1.91612 A6 1.87209 0.00047 0.00188 0.00033 0.00190 1.87399 A7 2.31276 0.00007 -0.00010 0.00051 0.00046 2.31323 A8 1.92678 0.00015 0.00075 0.00022 0.00084 1.92763 A9 2.04258 -0.00021 -0.00059 -0.00071 -0.00124 2.04134 A10 2.31276 0.00007 -0.00010 0.00051 0.00047 2.31323 A11 1.92678 0.00015 0.00075 0.00022 0.00084 1.92763 A12 2.04258 -0.00021 -0.00059 -0.00071 -0.00125 2.04134 A13 1.81426 -0.00038 0.00097 -0.00027 0.00039 1.81465 A14 1.81426 -0.00038 0.00097 -0.00027 0.00039 1.81465 D1 -1.72961 -0.00018 -0.01207 -0.00114 -0.01317 -1.74278 D2 2.42307 -0.00007 -0.01075 -0.00094 -0.01174 2.41133 D3 0.33956 0.00000 -0.00995 -0.00056 -0.01050 0.32906 D4 1.72961 0.00018 0.01206 0.00113 0.01316 1.74278 D5 -2.42307 0.00007 0.01075 0.00093 0.01173 -2.41134 D6 -0.33956 0.00000 0.00994 0.00055 0.01050 -0.32906 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.08935 0.00003 0.00121 0.00032 0.00155 3.09090 D9 -3.08934 -0.00003 -0.00121 -0.00032 -0.00156 -3.09090 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.21231 0.00005 0.00621 0.00038 0.00663 -0.20568 D12 2.97251 0.00002 0.00519 0.00007 0.00529 2.97781 D13 0.21230 -0.00005 -0.00620 -0.00036 -0.00661 0.20569 D14 -2.97252 -0.00002 -0.00519 -0.00007 -0.00529 -2.97781 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.015036 0.001800 NO RMS Displacement 0.004709 0.001200 NO Predicted change in Energy=-5.348603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140815 0.000000 0.217708 2 6 0 0.972795 -0.665152 0.087458 3 6 0 0.972796 0.665153 0.087471 4 1 0 -1.496672 -0.000007 1.262860 5 1 0 1.767211 -1.394249 0.104768 6 1 0 1.767212 1.394248 0.104793 7 1 0 -1.981401 0.000005 -0.481147 8 8 0 -0.325635 -1.150463 -0.006830 9 8 0 -0.325633 1.150466 -0.006814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219626 0.000000 3 C 2.219626 1.330305 0.000000 4 H 1.104072 2.814650 2.814649 0.000000 5 H 3.226965 1.078415 2.207381 3.733366 0.000000 6 H 3.226965 2.207381 1.078415 3.733364 2.788497 7 H 1.093153 3.081075 3.081076 1.810116 4.042194 8 O 1.427761 1.389365 2.234116 2.075329 2.109950 9 O 1.427762 2.234116 1.389366 2.075329 3.296668 6 7 8 9 6 H 0.000000 7 H 4.042195 0.000000 8 O 3.296669 2.071260 0.000000 9 O 2.109950 2.071260 2.300929 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 1.135822 -0.000001 0.097337 2 6 0 -0.980810 0.665153 0.032674 3 6 0 -0.980811 -0.665152 0.032676 4 1 0 1.523906 -0.000002 1.130955 5 1 0 -1.774307 1.394250 0.074607 6 1 0 -1.774309 -1.394247 0.074611 7 1 0 1.954341 -0.000001 -0.627239 8 8 0 0.314073 1.150465 -0.101815 9 8 0 0.314071 -1.150465 -0.101817 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9571878 8.5602027 4.5473104 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 177.6949430419 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= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\dioxone_B3LYP_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000478 0.000001 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110477505 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 -0.000042444 0.000000208 -0.000123099 2 6 0.000133091 0.000139007 -0.000049200 3 6 0.000132956 -0.000139000 -0.000049769 4 1 0.000032813 -0.000000075 0.000013655 5 1 -0.000023392 -0.000021251 0.000003227 6 1 -0.000023377 0.000021197 0.000003137 7 1 -0.000005530 0.000000038 -0.000051781 8 8 -0.000101983 -0.000079309 0.000126727 9 8 -0.000102135 0.000079186 0.000127103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139007 RMS 0.000078760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121427 RMS 0.000040092 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -5.94D-06 DEPred=-5.35D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 1.1908D+00 9.5190D-02 Trust test= 1.11D+00 RLast= 3.17D-02 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00336 0.02038 0.02416 0.02757 0.07841 Eigenvalues --- 0.10091 0.11505 0.11840 0.15923 0.15980 Eigenvalues --- 0.22249 0.24184 0.28565 0.28993 0.33641 Eigenvalues --- 0.35645 0.35646 0.35718 0.40387 0.44106 Eigenvalues --- 0.58287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.69420932D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96365 0.09050 -0.00676 -0.04739 Iteration 1 RMS(Cart)= 0.00255439 RMS(Int)= 0.00004994 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00004973 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08639 0.00000 0.00013 -0.00013 0.00001 2.08640 R2 2.06576 0.00004 0.00033 0.00004 0.00037 2.06613 R3 2.69808 0.00000 0.00026 0.00003 0.00027 2.69835 R4 2.69808 0.00000 0.00026 0.00003 0.00027 2.69835 R5 2.51391 -0.00005 -0.00007 -0.00017 -0.00021 2.51371 R6 2.03791 0.00000 -0.00004 0.00003 -0.00001 2.03790 R7 2.62552 0.00012 -0.00048 0.00053 0.00006 2.62558 R8 2.03791 0.00000 -0.00004 0.00003 -0.00001 2.03790 R9 2.62552 0.00012 -0.00048 0.00053 0.00006 2.62558 A1 1.93621 0.00004 -0.00071 0.00051 -0.00021 1.93601 A2 1.91017 -0.00004 0.00033 -0.00048 -0.00012 1.91005 A3 1.91017 -0.00004 0.00033 -0.00048 -0.00012 1.91005 A4 1.91612 0.00001 -0.00013 0.00009 0.00000 1.91612 A5 1.91612 0.00001 -0.00013 0.00009 0.00000 1.91612 A6 1.87399 0.00002 0.00035 0.00025 0.00046 1.87445 A7 2.31323 0.00003 -0.00004 0.00021 0.00020 2.31342 A8 1.92763 0.00000 0.00028 0.00005 0.00027 1.92789 A9 2.04134 -0.00003 -0.00021 -0.00024 -0.00042 2.04092 A10 2.31323 0.00003 -0.00004 0.00021 0.00019 2.31342 A11 1.92763 0.00000 0.00028 0.00005 0.00027 1.92790 A12 2.04134 -0.00003 -0.00021 -0.00024 -0.00042 2.04092 A13 1.81465 0.00000 0.00098 0.00001 0.00084 1.81549 A14 1.81465 0.00000 0.00098 0.00002 0.00084 1.81549 D1 -1.74278 0.00000 -0.00651 -0.00024 -0.00672 -1.74950 D2 2.41133 -0.00003 -0.00575 -0.00061 -0.00639 2.40494 D3 0.32906 -0.00006 -0.00574 -0.00093 -0.00666 0.32240 D4 1.74278 0.00000 0.00651 0.00024 0.00673 1.74950 D5 -2.41134 0.00003 0.00575 0.00062 0.00639 -2.40494 D6 -0.32906 0.00006 0.00574 0.00093 0.00667 -0.32239 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09090 0.00002 0.00057 0.00054 0.00113 3.09202 D9 -3.09090 -0.00002 -0.00057 -0.00054 -0.00112 -3.09202 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.20568 0.00004 0.00349 0.00059 0.00411 -0.20157 D12 2.97781 0.00002 0.00302 0.00014 0.00317 2.98098 D13 0.20569 -0.00004 -0.00349 -0.00060 -0.00412 0.20157 D14 -2.97781 -0.00002 -0.00302 -0.00014 -0.00318 -2.98098 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007931 0.001800 NO RMS Displacement 0.002554 0.001200 NO Predicted change in Energy=-1.318602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141143 0.000000 0.218401 2 6 0 0.973324 -0.665098 0.086997 3 6 0 0.973325 0.665098 0.087007 4 1 0 -1.500869 -0.000010 1.262231 5 1 0 1.767630 -1.394346 0.102613 6 1 0 1.767631 1.394346 0.102634 7 1 0 -1.979432 0.000007 -0.483511 8 8 0 -0.325305 -1.150771 -0.003062 9 8 0 -0.325304 1.150774 -0.003042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220494 0.000000 3 C 2.220494 1.330196 0.000000 4 H 1.104077 2.818714 2.818715 0.000000 5 H 3.227781 1.078410 2.207368 3.737910 0.000000 6 H 3.227781 2.207368 1.078410 3.737912 2.788692 7 H 1.093347 3.080034 3.080034 1.810149 4.040820 8 O 1.427904 1.389398 2.234263 2.075372 2.109709 9 O 1.427904 2.234263 1.389398 2.075373 3.296843 6 7 8 9 6 H 0.000000 7 H 4.040820 0.000000 8 O 3.296842 2.071534 0.000000 9 O 2.109709 2.071534 2.301545 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 1.136460 0.000000 0.095312 2 6 0 -0.981141 0.665098 0.032024 3 6 0 -0.981141 -0.665098 0.032023 4 1 0 1.529589 0.000001 1.127027 5 1 0 -1.774533 1.394346 0.073198 6 1 0 -1.774532 -1.394346 0.073195 7 1 0 1.951727 0.000000 -0.633212 8 8 0 0.313917 1.150772 -0.099773 9 8 0 0.313918 -1.150772 -0.099772 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9542893 8.5600454 4.5448528 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 177.6754385170 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= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\dioxone_B3LYP_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000242 -0.000001 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110478836 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 -0.000047231 -0.000000021 0.000006521 2 6 0.000056286 0.000053053 -0.000019855 3 6 0.000056092 -0.000052966 -0.000019489 4 1 0.000013711 0.000000044 -0.000040358 5 1 -0.000012164 -0.000005783 -0.000000024 6 1 -0.000012164 0.000005796 0.000000039 7 1 0.000039688 -0.000000035 -0.000002664 8 8 -0.000047238 -0.000010206 0.000038025 9 8 -0.000046981 0.000010118 0.000037805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056286 RMS 0.000031189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046763 RMS 0.000017372 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.33D-06 DEPred=-1.32D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 1.1908D+00 5.3678D-02 Trust test= 1.01D+00 RLast= 1.79D-02 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00297 0.02036 0.02415 0.02757 0.08121 Eigenvalues --- 0.10095 0.11509 0.11845 0.15863 0.15981 Eigenvalues --- 0.22260 0.24151 0.28742 0.29675 0.33650 Eigenvalues --- 0.35546 0.35645 0.35734 0.40400 0.42680 Eigenvalues --- 0.58067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.88879878D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40535 -0.24945 -0.13164 -0.03033 0.00608 Iteration 1 RMS(Cart)= 0.00205735 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08640 -0.00004 -0.00017 -0.00007 -0.00024 2.08616 R2 2.06613 -0.00003 0.00016 -0.00010 0.00006 2.06618 R3 2.69835 -0.00001 0.00025 -0.00010 0.00015 2.69850 R4 2.69835 -0.00001 0.00025 -0.00010 0.00015 2.69850 R5 2.51371 -0.00003 -0.00020 0.00003 -0.00017 2.51354 R6 2.03790 -0.00001 0.00001 -0.00003 -0.00002 2.03788 R7 2.62558 0.00005 -0.00005 0.00006 0.00001 2.62559 R8 2.03790 -0.00001 0.00001 -0.00003 -0.00002 2.03787 R9 2.62558 0.00005 -0.00005 0.00006 0.00001 2.62559 A1 1.93601 0.00001 -0.00037 0.00019 -0.00019 1.93582 A2 1.91005 0.00000 0.00012 0.00006 0.00018 1.91023 A3 1.91005 0.00000 0.00012 0.00005 0.00018 1.91023 A4 1.91612 0.00000 -0.00007 -0.00013 -0.00020 1.91592 A5 1.91612 0.00000 -0.00007 -0.00013 -0.00020 1.91592 A6 1.87445 0.00000 0.00029 -0.00004 0.00024 1.87469 A7 2.31342 0.00002 0.00016 0.00000 0.00016 2.31359 A8 1.92789 0.00000 0.00022 -0.00006 0.00016 1.92805 A9 2.04092 -0.00001 -0.00035 0.00006 -0.00030 2.04062 A10 2.31342 0.00002 0.00016 0.00000 0.00016 2.31359 A11 1.92790 0.00000 0.00022 -0.00006 0.00016 1.92805 A12 2.04092 -0.00001 -0.00035 0.00006 -0.00030 2.04062 A13 1.81549 0.00001 0.00062 0.00009 0.00070 1.81619 A14 1.81549 0.00001 0.00062 0.00009 0.00070 1.81619 D1 -1.74950 -0.00001 -0.00527 -0.00015 -0.00542 -1.75493 D2 2.40494 -0.00002 -0.00484 -0.00034 -0.00518 2.39976 D3 0.32240 -0.00002 -0.00489 -0.00008 -0.00497 0.31742 D4 1.74950 0.00001 0.00527 0.00015 0.00542 1.75492 D5 -2.40494 0.00002 0.00484 0.00033 0.00518 -2.39976 D6 -0.32239 0.00002 0.00489 0.00008 0.00497 -0.31743 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09202 0.00001 0.00072 0.00002 0.00074 3.09276 D9 -3.09202 -0.00001 -0.00072 -0.00002 -0.00074 -3.09276 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.20157 0.00001 0.00301 0.00005 0.00307 -0.19850 D12 2.98098 0.00001 0.00241 0.00003 0.00244 2.98342 D13 0.20157 -0.00001 -0.00301 -0.00004 -0.00306 0.19851 D14 -2.98098 -0.00001 -0.00241 -0.00003 -0.00244 -2.98342 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006602 0.001800 NO RMS Displacement 0.002057 0.001200 NO Predicted change in Energy=-3.114073D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141392 0.000000 0.219105 2 6 0 0.973730 -0.665054 0.086651 3 6 0 0.973730 0.665054 0.086663 4 1 0 -1.504362 -0.000007 1.261678 5 1 0 1.767933 -1.394424 0.100852 6 1 0 1.767934 1.394423 0.100878 7 1 0 -1.977618 0.000005 -0.485308 8 8 0 -0.325049 -1.150937 -0.000135 9 8 0 -0.325048 1.150940 -0.000118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221167 0.000000 3 C 2.221166 1.330109 0.000000 4 H 1.103950 2.822041 2.822040 0.000000 5 H 3.228401 1.078397 2.207354 3.741635 0.000000 6 H 3.228400 2.207354 1.078397 3.741633 2.788847 7 H 1.093376 3.078944 3.078944 1.809953 4.039451 8 O 1.427984 1.389403 2.234321 2.075474 2.109516 9 O 1.427984 2.234320 1.389403 2.075474 3.296914 6 7 8 9 6 H 0.000000 7 H 4.039452 0.000000 8 O 3.296914 2.071484 0.000000 9 O 2.109516 2.071484 2.301877 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 1.136956 -0.000001 0.093822 2 6 0 -0.981394 0.665055 0.031557 3 6 0 -0.981394 -0.665054 0.031560 4 1 0 1.534286 -0.000002 1.123790 5 1 0 -1.774689 1.394424 0.072083 6 1 0 -1.774690 -1.394423 0.072087 7 1 0 1.949373 0.000000 -0.637923 8 8 0 0.313795 1.150939 -0.098228 9 8 0 0.313794 -1.150939 -0.098230 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520650 8.5606271 4.5431940 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 177.6644346336 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= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\dioxone_B3LYP_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000203 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110479150 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 0.000004181 0.000000092 -0.000013288 2 6 0.000004400 -0.000004938 -0.000001183 3 6 0.000004439 0.000004897 -0.000001741 4 1 0.000006847 -0.000000067 0.000000257 5 1 0.000000445 0.000000460 0.000000606 6 1 0.000000475 -0.000000502 0.000000527 7 1 -0.000004820 0.000000046 -0.000002149 8 8 -0.000007866 -0.000001309 0.000008317 9 8 -0.000008101 0.000001321 0.000008654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013288 RMS 0.000004858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006030 RMS 0.000003105 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -3.14D-07 DEPred=-3.11D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.40D-02 DXMaxT set to 7.08D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00290 0.02035 0.02412 0.02757 0.08193 Eigenvalues --- 0.10059 0.11511 0.11848 0.15853 0.15981 Eigenvalues --- 0.22268 0.24089 0.28638 0.29689 0.33657 Eigenvalues --- 0.34969 0.35645 0.35728 0.40410 0.41316 Eigenvalues --- 0.58014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96714 0.11794 -0.09539 0.00810 0.00221 Iteration 1 RMS(Cart)= 0.00006184 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08616 0.00000 0.00002 -0.00003 -0.00001 2.08615 R2 2.06618 0.00001 0.00003 0.00000 0.00002 2.06620 R3 2.69850 0.00000 0.00001 -0.00001 0.00000 2.69850 R4 2.69850 0.00000 0.00001 -0.00001 0.00000 2.69850 R5 2.51354 0.00001 0.00000 0.00001 0.00001 2.51355 R6 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R7 2.62559 0.00000 0.00001 -0.00001 0.00001 2.62560 R8 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 R9 2.62559 0.00001 0.00001 0.00000 0.00001 2.62560 A1 1.93582 0.00000 0.00001 -0.00001 0.00001 1.93583 A2 1.91023 -0.00001 -0.00003 -0.00001 -0.00004 1.91018 A3 1.91023 -0.00001 -0.00003 -0.00001 -0.00004 1.91019 A4 1.91592 0.00000 0.00001 0.00001 0.00002 1.91594 A5 1.91592 0.00000 0.00001 0.00001 0.00002 1.91594 A6 1.87469 0.00001 0.00002 0.00001 0.00003 1.87472 A7 2.31359 0.00000 0.00001 -0.00001 0.00000 2.31359 A8 1.92805 0.00000 0.00001 0.00000 0.00001 1.92806 A9 2.04062 0.00000 -0.00001 0.00001 -0.00001 2.04062 A10 2.31359 0.00000 0.00001 -0.00001 0.00000 2.31359 A11 1.92805 0.00000 0.00001 0.00000 0.00001 1.92806 A12 2.04062 0.00000 -0.00001 0.00001 -0.00001 2.04062 A13 1.81619 0.00000 0.00002 0.00000 0.00002 1.81621 A14 1.81619 0.00000 0.00002 0.00000 0.00002 1.81621 D1 -1.75493 0.00000 -0.00016 0.00001 -0.00015 -1.75508 D2 2.39976 0.00000 -0.00017 0.00002 -0.00015 2.39961 D3 0.31742 0.00000 -0.00020 -0.00001 -0.00021 0.31721 D4 1.75492 0.00000 0.00016 0.00000 0.00016 1.75508 D5 -2.39976 0.00000 0.00017 -0.00001 0.00015 -2.39961 D6 -0.31743 0.00000 0.00020 0.00001 0.00022 -0.31721 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09276 0.00000 0.00005 0.00001 0.00005 3.09281 D9 -3.09276 0.00000 -0.00005 0.00000 -0.00005 -3.09281 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.19850 0.00000 0.00012 0.00000 0.00013 -0.19837 D12 2.98342 0.00000 0.00008 0.00001 0.00009 2.98351 D13 0.19851 0.00000 -0.00013 -0.00001 -0.00014 0.19837 D14 -2.98342 0.00000 -0.00009 -0.00001 -0.00009 -2.98351 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.505851D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9143 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4481 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.448 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7742 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7742 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4117 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5587 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4694 -DE/DX = 0.0 ! ! A9 A(5,2,8) 116.919 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5588 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.4694 -DE/DX = 0.0 ! ! A12 A(6,3,9) 116.919 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.06 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.06 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -100.5498 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 137.4962 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 18.187 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 100.5497 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -137.4963 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -18.1871 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 177.202 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) -177.2022 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) -0.0002 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -11.3734 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) 170.9375 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) 11.3738 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) -170.9374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141392 0.000000 0.219105 2 6 0 0.973730 -0.665054 0.086651 3 6 0 0.973730 0.665054 0.086663 4 1 0 -1.504362 -0.000007 1.261678 5 1 0 1.767933 -1.394424 0.100852 6 1 0 1.767934 1.394423 0.100878 7 1 0 -1.977618 0.000005 -0.485308 8 8 0 -0.325049 -1.150937 -0.000135 9 8 0 -0.325048 1.150940 -0.000118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221167 0.000000 3 C 2.221166 1.330109 0.000000 4 H 1.103950 2.822041 2.822040 0.000000 5 H 3.228401 1.078397 2.207354 3.741635 0.000000 6 H 3.228400 2.207354 1.078397 3.741633 2.788847 7 H 1.093376 3.078944 3.078944 1.809953 4.039451 8 O 1.427984 1.389403 2.234321 2.075474 2.109516 9 O 1.427984 2.234320 1.389403 2.075474 3.296914 6 7 8 9 6 H 0.000000 7 H 4.039452 0.000000 8 O 3.296914 2.071484 0.000000 9 O 2.109516 2.071484 2.301877 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 1.136956 -0.000001 0.093822 2 6 0 -0.981394 0.665055 0.031557 3 6 0 -0.981394 -0.665054 0.031560 4 1 0 1.534286 -0.000002 1.123790 5 1 0 -1.774689 1.394424 0.072083 6 1 0 -1.774690 -1.394423 0.072087 7 1 0 1.949373 0.000000 -0.637923 8 8 0 0.313795 1.150939 -0.098228 9 8 0 0.313794 -1.150939 -0.098230 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520650 8.5606271 4.5431940 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44143 -0.38872 Alpha occ. eigenvalues -- -0.36715 -0.35246 -0.33769 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11562 0.11925 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19472 0.32417 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53322 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80967 Alpha virt. eigenvalues -- 0.82785 0.83254 0.86842 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00702 1.03437 1.05747 1.05963 1.15365 Alpha virt. eigenvalues -- 1.21344 1.28707 1.39389 1.44128 1.45440 Alpha virt. eigenvalues -- 1.51822 1.57130 1.68538 1.71644 1.86116 Alpha virt. eigenvalues -- 1.91133 1.93715 1.97942 1.99320 2.06407 Alpha virt. eigenvalues -- 2.14241 2.18735 2.24271 2.26751 2.37799 Alpha virt. eigenvalues -- 2.42048 2.52263 2.55133 2.68956 2.71579 Alpha virt. eigenvalues -- 2.72856 2.86866 2.90453 3.10263 3.91133 Alpha virt. eigenvalues -- 4.02926 4.14597 4.29394 4.33729 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 3 2PX -0.00001 -0.00027 -0.00103 -0.00016 0.00000 4 2PY 0.00042 -0.00001 0.00000 0.00000 0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00007 -0.00280 -0.01356 0.00268 0.00000 7 3PX 0.00002 0.00076 0.00058 -0.00191 0.00000 8 3PY -0.00119 0.00003 0.00000 0.00000 0.00029 9 3PZ 0.00001 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00000 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00001 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00019 0.00000 0.00000 0.00000 0.00007 14 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 15 4YZ -0.00006 0.00000 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 -0.00001 -0.00010 0.70187 -0.70209 17 2S 0.00018 0.00022 -0.00034 0.03427 -0.03496 18 2PX 0.00030 0.00019 0.00006 0.00078 -0.00077 19 2PY 0.00008 0.00013 0.00015 0.00042 0.00010 20 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 21 3S -0.00178 -0.00113 0.00055 -0.00469 0.01147 22 3PX -0.00163 -0.00039 0.00114 -0.00018 -0.00014 23 3PY -0.00016 -0.00050 -0.00080 -0.00011 -0.00280 24 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 25 4XX 0.00012 0.00005 0.00018 -0.00652 0.00617 26 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 27 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 28 4XY 0.00004 0.00010 -0.00002 0.00002 0.00004 29 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 30 4YZ -0.00001 -0.00001 -0.00001 0.00001 0.00001 31 3 C 1S -0.00001 -0.00001 -0.00010 0.70176 0.70220 32 2S -0.00016 0.00023 -0.00034 0.03426 0.03497 33 2PX -0.00029 0.00021 0.00006 0.00078 0.00077 34 2PY 0.00007 -0.00014 -0.00015 -0.00042 0.00010 35 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 36 3S 0.00173 -0.00121 0.00055 -0.00468 -0.01147 37 3PX 0.00161 -0.00046 0.00114 -0.00018 0.00014 38 3PY -0.00014 0.00051 0.00080 0.00011 -0.00280 39 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00001 40 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 41 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 42 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 43 4XY 0.00004 -0.00010 0.00002 -0.00002 0.00004 44 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 45 4YZ -0.00001 0.00001 0.00001 -0.00001 0.00001 46 4 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 47 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 48 5 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 49 2S -0.00027 0.00012 0.00066 0.00115 -0.00120 50 6 H 1S 0.00001 0.00012 0.00008 -0.00043 -0.00031 51 2S 0.00027 0.00011 0.00066 0.00115 0.00121 52 7 H 1S 0.00000 0.00017 -0.00019 -0.00001 0.00000 53 2S 0.00000 0.00014 0.00236 0.00035 0.00000 54 8 O 1S 0.71819 0.68535 -0.00007 0.00004 0.00005 55 2S 0.01861 0.01787 0.00000 0.00043 -0.00011 56 2PX -0.00022 -0.00019 -0.00010 0.00003 -0.00003 57 2PY -0.00066 -0.00060 -0.00001 -0.00007 -0.00003 58 2PZ 0.00012 0.00013 -0.00001 0.00004 0.00001 59 3S 0.00957 0.00867 0.00124 -0.00178 -0.00048 60 3PX -0.00026 -0.00010 0.00058 0.00030 -0.00073 61 3PY -0.00025 -0.00031 0.00046 0.00099 -0.00019 62 3PZ 0.00010 0.00001 0.00001 -0.00034 0.00005 63 4XX -0.00593 -0.00564 -0.00023 -0.00019 0.00051 64 4YY -0.00593 -0.00570 -0.00054 0.00014 0.00013 65 4ZZ -0.00591 -0.00558 0.00010 0.00040 -0.00019 66 4XY 0.00002 0.00000 0.00024 -0.00011 0.00028 67 4XZ 0.00001 -0.00002 -0.00002 0.00005 -0.00009 68 4YZ 0.00001 0.00001 0.00011 0.00010 -0.00004 69 9 O 1S -0.68534 0.71820 -0.00007 0.00004 -0.00005 70 2S -0.01775 0.01872 0.00000 0.00043 0.00011 71 2PX 0.00021 -0.00020 -0.00010 0.00003 0.00003 72 2PY -0.00063 0.00063 0.00001 0.00007 -0.00003 73 2PZ -0.00011 0.00013 -0.00001 0.00004 -0.00001 74 3S -0.00915 0.00910 0.00124 -0.00178 0.00048 75 3PX 0.00026 -0.00011 0.00058 0.00030 0.00073 76 3PY -0.00024 0.00033 -0.00046 -0.00099 -0.00019 77 3PZ -0.00010 0.00001 0.00001 -0.00034 -0.00005 78 4XX 0.00566 -0.00591 -0.00023 -0.00019 -0.00051 79 4YY 0.00566 -0.00597 -0.00054 0.00014 -0.00013 80 4ZZ 0.00564 -0.00585 0.00010 0.00040 0.00020 81 4XY 0.00002 0.00000 -0.00024 0.00011 0.00028 82 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 83 4YZ 0.00001 -0.00002 -0.00011 -0.00010 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 1 1 C 1S -0.08252 0.00000 0.11309 -0.12825 0.00000 2 2S 0.15888 0.00000 -0.23778 0.26937 0.00000 3 2PX -0.08472 0.00000 -0.01020 0.08640 0.00000 4 2PY 0.00000 0.12691 0.00000 0.00000 0.21808 5 2PZ -0.01567 0.00000 0.01363 0.02184 0.00000 6 3S 0.02884 0.00000 -0.16663 0.25461 0.00000 7 3PX 0.01160 0.00000 -0.01386 0.03059 0.00000 8 3PY 0.00000 0.00553 0.00000 0.00000 0.05635 9 3PZ 0.00605 0.00000 -0.00129 0.01578 0.00000 10 4XX 0.00705 0.00000 0.00797 -0.00235 0.00000 11 4YY 0.00720 0.00000 -0.00380 -0.01342 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00544 0.00000 13 4XY 0.00000 -0.02446 0.00000 0.00000 -0.01823 14 4XZ 0.00282 0.00000 0.00048 -0.00379 0.00000 15 4YZ 0.00000 -0.00515 0.00000 0.00000 -0.00690 16 2 C 1S -0.05891 -0.04450 -0.13165 -0.06783 0.09895 17 2S 0.10884 0.08521 0.26496 0.13719 -0.20541 18 2PX 0.07564 0.07492 -0.00343 -0.11508 0.00284 19 2PY -0.00969 0.04793 -0.08113 -0.16433 -0.14875 20 2PZ -0.00607 -0.00654 -0.00351 0.01957 0.00552 21 3S 0.03816 -0.01287 0.17511 0.10886 -0.17889 22 3PX -0.00536 -0.03691 -0.01209 -0.03221 0.02017 23 3PY 0.00230 0.02735 -0.00854 -0.02790 -0.03955 24 3PZ 0.00109 0.00275 0.00093 0.00668 -0.00049 25 4XX 0.01170 0.01443 -0.00542 -0.01368 -0.00550 26 4YY -0.00128 -0.00833 0.00771 0.00668 0.00350 27 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 0.01076 28 4XY 0.00253 0.00746 -0.00279 -0.01215 0.00198 29 4XZ -0.00172 -0.00202 -0.00111 0.00267 0.00224 30 4YZ -0.00059 -0.00085 -0.00018 0.00064 0.00082 31 3 C 1S -0.05891 0.04450 -0.13165 -0.06783 -0.09895 32 2S 0.10884 -0.08521 0.26496 0.13719 0.20541 33 2PX 0.07564 -0.07492 -0.00343 -0.11508 -0.00284 34 2PY 0.00969 0.04793 0.08113 0.16433 -0.14875 35 2PZ -0.00607 0.00654 -0.00351 0.01957 -0.00552 36 3S 0.03816 0.01287 0.17511 0.10886 0.17889 37 3PX -0.00536 0.03691 -0.01209 -0.03221 -0.02017 38 3PY -0.00230 0.02735 0.00854 0.02790 -0.03955 39 3PZ 0.00109 -0.00275 0.00093 0.00668 0.00049 40 4XX 0.01170 -0.01443 -0.00542 -0.01368 0.00550 41 4YY -0.00128 0.00833 0.00771 0.00668 -0.00350 42 4ZZ -0.00926 0.00680 -0.01406 -0.00432 -0.01076 43 4XY -0.00253 0.00746 0.00279 0.01215 0.00198 44 4XZ -0.00172 0.00202 -0.00111 0.00267 -0.00224 45 4YZ 0.00059 -0.00085 0.00018 -0.00064 0.00082 46 4 H 1S 0.02494 0.00000 -0.06698 0.11631 0.00000 47 2S -0.00168 0.00000 -0.01241 0.03108 0.00000 48 5 H 1S 0.01197 0.01359 0.07131 0.04544 -0.12900 49 2S -0.00529 -0.01473 0.01203 0.01172 -0.05316 50 6 H 1S 0.01197 -0.01359 0.07131 0.04544 0.12900 51 2S -0.00529 0.01473 0.01203 0.01172 0.05316 52 7 H 1S 0.02422 0.00000 -0.07770 0.11915 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0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53914 72 2PY 0.00000 0.66470 73 2PZ 0.00000 0.00000 0.82411 74 3S 0.00000 0.00000 0.00000 0.73076 75 3PX 0.14001 0.00000 0.00000 0.00000 0.14728 76 3PY 0.00000 0.21208 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29537 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27082 77 3PZ 0.00000 0.42626 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.67257 4 2PY 0.53051 5 2PZ 0.78001 6 3S 0.45825 7 3PX 0.18292 8 3PY 0.09874 9 3PZ 0.29803 10 4XX 0.00609 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02008 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62553 19 2PY 0.77080 20 2PZ 0.64301 21 3S 0.44912 22 3PX 0.11663 23 3PY 0.16229 24 3PZ 0.43844 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.62553 34 2PY 0.77080 35 2PZ 0.64301 36 3S 0.44912 37 3PX 0.11663 38 3PY 0.16229 39 3PZ 0.43844 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53981 47 2S 0.32559 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53975 53 2S 0.30148 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81763 57 2PY 0.96238 58 2PZ 1.13056 59 3S 1.00046 60 3PX 0.40389 61 3PY 0.56003 62 3PZ 0.68729 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01417 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81763 72 2PY 0.96238 73 2PZ 1.13056 74 3S 1.00046 75 3PX 0.40389 76 3PY 0.56003 77 3PZ 0.68729 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01417 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655110 -0.060699 -0.060699 0.352117 0.006379 0.006379 2 C -0.060699 4.824607 0.629360 0.007491 0.372554 -0.041800 3 C -0.060699 0.629360 4.824606 0.007491 -0.041800 0.372554 4 H 0.352117 0.007491 0.007491 0.673690 -0.000051 -0.000051 5 H 0.006379 0.372554 -0.041800 -0.000051 0.529479 0.000924 6 H 0.006379 -0.041800 0.372554 -0.000051 0.000924 0.529479 7 H 0.370653 0.004577 0.004577 -0.067026 -0.000197 -0.000197 8 O 0.264420 0.249820 -0.046102 -0.054131 -0.034818 0.002674 9 O 0.264421 -0.046102 0.249820 -0.054131 0.002674 -0.034818 7 8 9 1 C 0.370653 0.264420 0.264421 2 C 0.004577 0.249820 -0.046102 3 C 0.004577 -0.046102 0.249820 4 H -0.067026 -0.054131 -0.054131 5 H -0.000197 -0.034818 0.002674 6 H -0.000197 0.002674 -0.034818 7 H 0.593375 -0.032262 -0.032262 8 O -0.032262 8.165784 -0.042693 9 O -0.032262 -0.042693 8.165783 Mulliken charges: 1 1 C 0.201920 2 C 0.060193 3 C 0.060192 4 H 0.134601 5 H 0.164857 6 H 0.164857 7 H 0.158762 8 O -0.472691 9 O -0.472691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495283 2 C 0.225050 3 C 0.225050 8 O -0.472691 9 O -0.472691 Electronic spatial extent (au): = 296.4289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5947 Y= 0.0000 Z= 0.3877 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0482 YY= -30.8550 ZZ= -29.5572 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0348 ZZ= -1.7370 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1013 YYY= 0.0000 ZZZ= -0.8353 XYY= -6.3067 XXY= 0.0000 XXZ= -0.3975 XZZ= 3.2715 YZZ= 0.0000 YYZ= 0.3639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6537 YYYY= -155.0359 ZZZZ= -35.1757 XXXY= 0.0000 XXXZ= -3.0415 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7615 XXZZ= -36.6559 YYZZ= -32.2956 XXYZ= 0.0000 YYXZ= -0.0871 ZZXY= 0.0000 N-N= 1.776644346336D+02 E-N=-9.803345720396D+02 KE= 2.647884101181D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176764 29.026881 2 O -19.176760 29.027150 3 O -10.292832 15.888546 4 O -10.235172 15.873853 5 O -10.234271 15.887496 6 O -1.109328 2.289671 7 O -1.013654 2.786236 8 O -0.769479 1.767352 9 O -0.650073 1.926323 10 O -0.613118 1.765197 11 O -0.539381 1.341811 12 O -0.505176 1.277475 13 O -0.452067 1.631042 14 O -0.441426 1.749829 15 O -0.388717 2.034620 16 O -0.367149 2.411964 17 O -0.352464 1.370641 18 O -0.337691 2.362320 19 O -0.195935 1.975797 20 V 0.037949 1.654322 21 V 0.115624 1.811107 22 V 0.119245 1.063143 23 V 0.130576 1.302949 24 V 0.141136 1.851430 25 V 0.166525 1.457527 26 V 0.166781 1.208816 27 V 0.194715 2.514337 28 V 0.324174 1.770258 29 V 0.391482 2.409910 30 V 0.482856 1.804269 31 V 0.518159 2.099197 32 V 0.533222 2.400961 33 V 0.545188 2.660751 34 V 0.580444 1.856017 35 V 0.604320 2.568093 36 V 0.622944 2.167974 37 V 0.668655 2.012114 38 V 0.729483 2.130155 39 V 0.809668 2.683041 40 V 0.827846 2.796736 41 V 0.832540 2.634028 42 V 0.868417 2.432631 43 V 0.898917 2.691944 44 V 0.960073 3.301674 45 V 1.007022 2.498170 46 V 1.034365 2.498159 47 V 1.057472 3.079494 48 V 1.059633 2.787432 49 V 1.153653 2.738153 50 V 1.213438 2.662250 51 V 1.287066 3.091264 52 V 1.393893 2.491823 53 V 1.441278 2.704951 54 V 1.454397 2.736828 55 V 1.518224 2.852360 56 V 1.571295 2.712094 57 V 1.685376 2.815786 58 V 1.716440 2.747238 59 V 1.861158 3.318925 60 V 1.911330 3.618437 61 V 1.937153 3.621094 62 V 1.979418 3.840506 63 V 1.993200 3.554402 64 V 2.064072 3.604917 65 V 2.142406 3.557262 66 V 2.187353 3.889438 67 V 2.242714 3.531723 68 V 2.267508 3.591263 69 V 2.377986 3.637125 70 V 2.420484 3.728361 71 V 2.522631 3.775863 72 V 2.551328 4.350509 73 V 2.689559 4.423516 74 V 2.715789 4.283895 75 V 2.728561 4.876735 76 V 2.868656 4.609085 77 V 2.904533 4.699992 78 V 3.102634 4.777108 79 V 3.911328 10.626522 80 V 4.029257 11.035376 81 V 4.145974 10.298830 82 V 4.293935 10.139475 83 V 4.337293 10.004327 Total kinetic energy from orbitals= 2.647884101181D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d)|C3H4O2|OHC15|23-Ja n-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral =grid=ultrafine pop=full||Title Card Required||0,1|C,-1.1413919051,-0. 0000000249,0.2191050611|C,0.9737298601,-0.6650542897,0.0866507777|C,0. 9737303141,0.6650544351,0.0866634707|H,-1.5043621381,-0.0000070594,1.2 616783355|H,1.767932874,-1.3944238846,0.1008521247|H,1.7679336857,1.39 4423353,0.100877849|H,-1.977618114,0.0000051842,-0.4853075746|O,-0.325 0493837,-1.1509374922,-0.0001348352|O,-0.325048193,1.1509397785,-0.000 1182088||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104792|RMSD=6.195 e-009|RMSF=4.858e-006|Dipole=0.2388809,-0.0000004,0.1446902|Quadrupole =3.5473963,-2.2563329,-1.2910634,-0.000002,-0.0861337,-0.0000009|PG=C0 1 [X(C3H4O2)]||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 3 minutes 26.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 19:43:55 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\dioxone_B3LYP_breaksym.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1413919051,-0.0000000249,0.2191050611 C,0,0.9737298601,-0.6650542897,0.0866507777 C,0,0.9737303141,0.6650544351,0.0866634707 H,0,-1.5043621381,-0.0000070594,1.2616783355 H,0,1.767932874,-1.3944238846,0.1008521247 H,0,1.7679336857,1.394423353,0.100877849 H,0,-1.977618114,0.0000051842,-0.4853075746 O,0,-0.3250493837,-1.1509374922,-0.0001348352 O,0,-0.325048193,1.1509397785,-0.0001182088 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9143 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.4481 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.448 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7742 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7742 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4117 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5587 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.4694 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 116.919 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5588 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.4694 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 116.919 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 104.06 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 104.06 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -100.5498 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 137.4962 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) 18.187 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 100.5497 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -137.4963 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) -18.1871 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 177.202 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) -177.2022 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) -0.0002 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) -11.3734 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) 170.9375 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,1) 11.3738 calculate D2E/DX2 analytically ! ! D14 D(6,3,9,1) -170.9374 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 -1.141392 0.000000 0.219105 2 6 0 0.973730 -0.665054 0.086651 3 6 0 0.973730 0.665054 0.086663 4 1 0 -1.504362 -0.000007 1.261678 5 1 0 1.767933 -1.394424 0.100852 6 1 0 1.767934 1.394423 0.100878 7 1 0 -1.977618 0.000005 -0.485308 8 8 0 -0.325049 -1.150937 -0.000135 9 8 0 -0.325048 1.150940 -0.000118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221167 0.000000 3 C 2.221166 1.330109 0.000000 4 H 1.103950 2.822041 2.822040 0.000000 5 H 3.228401 1.078397 2.207354 3.741635 0.000000 6 H 3.228400 2.207354 1.078397 3.741633 2.788847 7 H 1.093376 3.078944 3.078944 1.809953 4.039451 8 O 1.427984 1.389403 2.234321 2.075474 2.109516 9 O 1.427984 2.234320 1.389403 2.075474 3.296914 6 7 8 9 6 H 0.000000 7 H 4.039452 0.000000 8 O 3.296914 2.071484 0.000000 9 O 2.109516 2.071484 2.301877 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 1.136956 -0.000001 0.093822 2 6 0 -0.981394 0.665055 0.031557 3 6 0 -0.981394 -0.665054 0.031560 4 1 0 1.534286 -0.000002 1.123790 5 1 0 -1.774689 1.394424 0.072083 6 1 0 -1.774690 -1.394423 0.072087 7 1 0 1.949373 0.000000 -0.637923 8 8 0 0.313795 1.150939 -0.098228 9 8 0 0.313794 -1.150939 -0.098230 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520650 8.5606271 4.5431940 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.148535576185 -0.000001285698 0.177297330006 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 2.148535576185 -0.000001285698 0.177297330006 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 2.148535576185 -0.000001285698 0.177297330006 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.148535576185 -0.000001285698 0.177297330006 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854565339315 1.256771466632 0.059634909250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.854565339315 1.256771466632 0.059634909250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.854565339315 1.256771466632 0.059634909250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854565339315 1.256771466632 0.059634909250 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.854566275337 -1.256769750379 0.059638895788 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.854566275337 -1.256769750379 0.059638895788 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.854566275337 -1.256769750379 0.059638895788 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.854566275337 -1.256769750379 0.059638895788 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 2.899380309422 -0.000003751888 2.123655946392 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 2.899380309422 -0.000003751888 2.123655946392 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.353676700751 2.635080161898 0.136217087714 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.353676700751 2.635080161898 0.136217087714 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.353678454002 -2.635077343841 0.136223758211 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.353678454002 -2.635077343841 0.136223758211 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.683780907656 -0.000000651987 -1.205499762009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.683780907656 -0.000000651987 -1.205499762009 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.592986995204 2.174958754320 -0.185624909415 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 O8 Shell 22 SP 3 bf 55 - 58 0.592986995204 2.174958754320 -0.185624909415 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 O8 Shell 23 SP 1 bf 59 - 62 0.592986995204 2.174958754320 -0.185624909415 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.592986995204 2.174958754320 -0.185624909415 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.592984275855 -2.174958879009 -0.185628070656 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 O9 Shell 26 SP 3 bf 70 - 73 0.592984275855 -2.174958879009 -0.185628070656 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 O9 Shell 27 SP 1 bf 74 - 77 0.592984275855 -2.174958879009 -0.185628070656 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.592984275855 -2.174958879009 -0.185628070656 0.8000000000D+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 177.6644346336 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= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Reactants\dioxone_B3LYP_breaksym.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=7023057. 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) = -267.110479150 A.U. after 1 cycles NFock= 1 Conv=0.60D-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= 4.56D+01 5.35D+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= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.52D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.91D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.88D-15 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45207 -0.44143 -0.38872 Alpha occ. eigenvalues -- -0.36715 -0.35246 -0.33769 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11562 0.11925 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19472 0.32417 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53322 0.54519 0.58044 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72948 0.80967 Alpha virt. eigenvalues -- 0.82785 0.83254 0.86842 0.89892 0.96007 Alpha virt. eigenvalues -- 1.00702 1.03437 1.05747 1.05963 1.15365 Alpha virt. eigenvalues -- 1.21344 1.28707 1.39389 1.44128 1.45440 Alpha virt. eigenvalues -- 1.51822 1.57130 1.68538 1.71644 1.86116 Alpha virt. eigenvalues -- 1.91133 1.93715 1.97942 1.99320 2.06407 Alpha virt. eigenvalues -- 2.14241 2.18735 2.24271 2.26751 2.37799 Alpha virt. eigenvalues -- 2.42048 2.52263 2.55133 2.68956 2.71579 Alpha virt. eigenvalues -- 2.72856 2.86866 2.90453 3.10263 3.91133 Alpha virt. eigenvalues -- 4.02926 4.14597 4.29394 4.33729 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17676 -19.17676 -10.29283 -10.23517 -10.23427 1 1 C 1S 0.00000 0.00002 0.99304 0.00001 0.00000 2 2S 0.00001 0.00036 0.04864 -0.00046 0.00000 3 2PX -0.00001 -0.00027 -0.00103 -0.00016 0.00000 4 2PY -0.00042 0.00002 0.00000 0.00000 -0.00001 5 2PZ 0.00000 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00011 -0.00280 -0.01356 0.00268 0.00000 7 3PX 0.00003 0.00076 0.00058 -0.00191 0.00000 8 3PY 0.00119 -0.00004 0.00000 0.00000 -0.00029 9 3PZ 0.00001 0.00035 -0.00044 0.00030 0.00000 10 4XX 0.00001 0.00017 -0.00871 0.00026 0.00000 11 4YY 0.00001 0.00038 -0.00873 0.00005 0.00000 12 4ZZ 0.00000 0.00004 -0.00882 -0.00011 0.00000 13 4XY 0.00019 -0.00001 0.00000 0.00000 -0.00007 14 4XZ 0.00000 0.00004 0.00000 0.00008 0.00000 15 4YZ 0.00006 0.00000 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 -0.00001 -0.00010 0.70175 0.70221 17 2S -0.00016 0.00023 -0.00034 0.03426 0.03497 18 2PX -0.00029 0.00021 0.00006 0.00078 0.00077 19 2PY -0.00007 0.00014 0.00015 0.00042 -0.00010 20 2PZ 0.00003 -0.00003 0.00000 -0.00003 -0.00006 21 3S 0.00171 -0.00123 0.00055 -0.00468 -0.01147 22 3PX 0.00160 -0.00049 0.00114 -0.00018 0.00014 23 3PY 0.00013 -0.00051 -0.00080 -0.00011 0.00280 24 3PZ -0.00015 0.00010 0.00001 -0.00005 0.00001 25 4XX -0.00012 0.00005 0.00018 -0.00652 -0.00617 26 4YY -0.00014 -0.00002 -0.00001 -0.00659 -0.00628 27 4ZZ -0.00003 -0.00001 -0.00012 -0.00696 -0.00680 28 4XY -0.00004 0.00010 -0.00002 0.00002 -0.00004 29 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00010 0.70187 -0.70209 32 2S 0.00018 0.00022 -0.00034 0.03427 -0.03496 33 2PX 0.00030 0.00019 0.00006 0.00078 -0.00077 34 2PY -0.00008 -0.00013 -0.00015 -0.00042 -0.00010 35 2PZ -0.00003 -0.00003 0.00000 -0.00003 0.00006 36 3S -0.00180 -0.00110 0.00055 -0.00469 0.01147 37 3PX -0.00163 -0.00037 0.00114 -0.00018 -0.00014 38 3PY 0.00017 0.00050 0.00080 0.00011 0.00280 39 3PZ 0.00015 0.00009 0.00001 -0.00005 -0.00001 40 4XX 0.00012 0.00004 0.00018 -0.00652 0.00617 41 4YY 0.00014 -0.00003 -0.00001 -0.00659 0.00628 42 4ZZ 0.00003 -0.00002 -0.00012 -0.00696 0.00680 43 4XY -0.00004 -0.00010 0.00002 -0.00002 -0.00004 44 4XZ -0.00001 0.00000 0.00001 -0.00005 0.00006 45 4YZ 0.00001 0.00001 0.00001 -0.00001 -0.00001 46 4 H 1S 0.00000 0.00013 -0.00007 -0.00024 0.00000 47 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 48 5 H 1S 0.00002 0.00012 0.00008 -0.00043 -0.00031 49 2S 0.00027 0.00010 0.00066 0.00115 0.00121 50 6 H 1S -0.00001 0.00012 0.00008 -0.00043 0.00031 51 2S -0.00027 0.00012 0.00066 0.00115 -0.00120 52 7 H 1S 0.00001 0.00017 -0.00019 -0.00001 0.00000 53 2S 0.00001 0.00014 0.00236 0.00035 0.00000 54 8 O 1S -0.67506 0.72787 -0.00007 0.00004 -0.00005 55 2S -0.01748 0.01897 0.00000 0.00043 0.00011 56 2PX 0.00021 -0.00021 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0.00019 77 3PZ 0.00010 0.00001 0.00001 -0.00034 0.00005 78 4XX -0.00601 -0.00556 -0.00023 -0.00019 0.00051 79 4YY -0.00601 -0.00561 -0.00054 0.00014 0.00013 80 4ZZ -0.00599 -0.00549 0.00010 0.00040 -0.00019 81 4XY -0.00002 0.00000 -0.00024 0.00011 -0.00028 82 4XZ 0.00001 -0.00002 -0.00002 0.00005 -0.00009 83 4YZ -0.00001 -0.00001 -0.00011 -0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61312 1 1 C 1S -0.08252 0.00000 0.11309 -0.12825 0.00000 2 2S 0.15888 0.00000 -0.23778 0.26937 0.00000 3 2PX -0.08472 0.00000 -0.01020 0.08640 0.00000 4 2PY 0.00000 0.12691 0.00000 0.00000 0.21808 5 2PZ -0.01567 0.00000 0.01363 0.02184 0.00000 6 3S 0.02884 0.00000 -0.16663 0.25461 0.00000 7 3PX 0.01160 0.00000 -0.01386 0.03059 0.00000 8 3PY 0.00000 0.00553 0.00000 0.00000 0.05635 9 3PZ 0.00605 0.00000 -0.00129 0.01578 0.00000 10 4XX 0.00705 0.00000 0.00797 -0.00235 0.00000 11 4YY 0.00720 0.00000 -0.00380 -0.01342 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00544 0.00000 13 4XY 0.00000 -0.02446 0.00000 0.00000 -0.01823 14 4XZ 0.00282 0.00000 0.00048 -0.00379 0.00000 15 4YZ 0.00000 -0.00515 0.00000 0.00000 -0.00690 16 2 C 1S -0.05891 -0.04450 -0.13165 -0.06783 0.09895 17 2S 0.10884 0.08521 0.26496 0.13719 -0.20541 18 2PX 0.07564 0.07492 -0.00343 -0.11508 0.00284 19 2PY -0.00969 0.04793 -0.08113 -0.16433 -0.14875 20 2PZ -0.00607 -0.00654 -0.00351 0.01957 0.00552 21 3S 0.03816 -0.01287 0.17511 0.10886 -0.17889 22 3PX -0.00536 -0.03691 -0.01209 -0.03221 0.02017 23 3PY 0.00230 0.02735 -0.00854 -0.02790 -0.03955 24 3PZ 0.00109 0.00275 0.00093 0.00668 -0.00049 25 4XX 0.01170 0.01443 -0.00542 -0.01368 -0.00550 26 4YY -0.00128 -0.00833 0.00771 0.00668 0.00350 27 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 0.01076 28 4XY 0.00253 0.00746 -0.00279 -0.01215 0.00198 29 4XZ -0.00172 -0.00202 -0.00111 0.00267 0.00224 30 4YZ -0.00059 -0.00085 -0.00018 0.00064 0.00082 31 3 C 1S -0.05891 0.04450 -0.13165 -0.06783 -0.09895 32 2S 0.10884 -0.08521 0.26496 0.13719 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2S 0.00245 0.00000 -0.01670 0.03985 0.00000 54 8 O 1S -0.13024 -0.15216 0.02056 0.07081 -0.02781 55 2S 0.28295 0.33477 -0.04955 -0.16679 0.06556 56 2PX -0.02429 -0.03385 -0.15633 0.11047 0.25312 57 2PY -0.08772 -0.06199 0.03181 -0.08970 -0.05712 58 2PZ 0.01463 0.01591 -0.00376 0.01785 0.00517 59 3S 0.28213 0.35684 -0.05033 -0.21265 0.08219 60 3PX -0.00836 -0.02416 -0.07409 0.04203 0.12091 61 3PY -0.05239 -0.03823 0.01263 -0.05058 -0.02369 62 3PZ 0.00753 0.00901 -0.00103 0.00866 0.00153 63 4XX 0.00331 0.00485 0.00584 -0.00031 -0.00922 64 4YY 0.00784 -0.00003 -0.00574 0.01011 0.00423 65 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 0.00040 66 4XY -0.00045 0.00172 0.01558 -0.00323 -0.01033 67 4XZ -0.00036 -0.00078 -0.00264 0.00075 0.00300 68 4YZ -0.00308 -0.00234 0.00087 -0.00283 -0.00084 69 9 O 1S -0.13024 0.15216 0.02056 0.07081 0.02781 70 2S 0.28296 -0.33477 -0.04955 -0.16679 -0.06556 71 2PX -0.02429 0.03385 -0.15634 0.11047 -0.25312 72 2PY 0.08772 -0.06199 -0.03180 0.08970 -0.05712 73 2PZ 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0.00058 0.00000 0.00000 79 4YY 0.00015 0.00000 -0.00024 0.00000 0.00000 80 4ZZ 0.00012 0.00000 0.00003 0.00000 0.00000 81 4XY 0.00007 0.00003 -0.00002 0.00000 0.00000 82 4XZ 0.00000 0.00003 0.00011 0.00000 0.00000 83 4YZ 0.00000 0.00001 -0.00002 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53914 57 2PY 0.00000 0.66470 58 2PZ 0.00000 0.00000 0.82411 59 3S 0.00000 0.00000 0.00000 0.73076 60 3PX 0.14001 0.00000 0.00000 0.00000 0.14728 61 3PY 0.00000 0.21208 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29537 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00034 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 72 2PY 0.00000 -0.00009 0.00000 -0.00119 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00119 0.00000 0.00594 0.00000 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00016 76 3PY 0.00000 -0.00630 0.00000 -0.00579 0.00000 77 3PZ 0.00000 0.00000 0.00041 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00030 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27082 62 3PZ 0.00000 0.42626 63 4XX 0.00000 0.00000 0.00097 64 4YY 0.00000 0.00000 -0.00013 0.00295 65 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00064 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00630 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 74 3S -0.00579 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02568 0.00000 -0.00014 0.00003 0.00004 77 3PZ 0.00000 0.00397 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00003 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00000 0.00061 68 4YZ 0.00000 0.00000 0.00148 69 9 O 1S 0.00000 0.00000 0.00000 2.07554 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50670 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44883 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.53914 72 2PY 0.00000 0.66470 73 2PZ 0.00000 0.00000 0.82411 74 3S 0.00000 0.00000 0.00000 0.73076 75 3PX 0.14001 0.00000 0.00000 0.00000 0.14728 76 3PY 0.00000 0.21208 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29537 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27082 77 3PZ 0.00000 0.42626 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71050 3 2PX 0.67257 4 2PY 0.53051 5 2PZ 0.78001 6 3S 0.45825 7 3PX 0.18292 8 3PY 0.09874 9 3PZ 0.29803 10 4XX 0.00609 11 4YY 0.00369 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02008 15 4YZ 0.01138 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62553 19 2PY 0.77080 20 2PZ 0.64301 21 3S 0.44912 22 3PX 0.11663 23 3PY 0.16229 24 3PZ 0.43844 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.62553 34 2PY 0.77080 35 2PZ 0.64301 36 3S 0.44912 37 3PX 0.11663 38 3PY 0.16229 39 3PZ 0.43844 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53981 47 2S 0.32559 48 5 H 1S 0.52714 49 2S 0.30800 50 6 H 1S 0.52714 51 2S 0.30800 52 7 H 1S 0.53975 53 2S 0.30148 54 8 O 1S 1.99238 55 2S 0.90235 56 2PX 0.81763 57 2PY 0.96238 58 2PZ 1.13056 59 3S 1.00046 60 3PX 0.40389 61 3PY 0.56003 62 3PZ 0.68729 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01417 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90235 71 2PX 0.81763 72 2PY 0.96238 73 2PZ 1.13056 74 3S 1.00046 75 3PX 0.40389 76 3PY 0.56003 77 3PZ 0.68729 78 4XX 0.01030 79 4YY -0.00009 80 4ZZ -0.01417 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655110 -0.060699 -0.060699 0.352117 0.006379 0.006379 2 C -0.060699 4.824606 0.629360 0.007491 0.372554 -0.041800 3 C -0.060699 0.629360 4.824607 0.007491 -0.041800 0.372554 4 H 0.352117 0.007491 0.007491 0.673690 -0.000051 -0.000051 5 H 0.006379 0.372554 -0.041800 -0.000051 0.529479 0.000924 6 H 0.006379 -0.041800 0.372554 -0.000051 0.000924 0.529479 7 H 0.370653 0.004577 0.004577 -0.067026 -0.000197 -0.000197 8 O 0.264420 0.249820 -0.046102 -0.054131 -0.034818 0.002674 9 O 0.264420 -0.046102 0.249820 -0.054131 0.002674 -0.034818 7 8 9 1 C 0.370653 0.264420 0.264420 2 C 0.004577 0.249820 -0.046102 3 C 0.004577 -0.046102 0.249820 4 H -0.067026 -0.054131 -0.054131 5 H -0.000197 -0.034818 0.002674 6 H -0.000197 0.002674 -0.034818 7 H 0.593375 -0.032262 -0.032262 8 O -0.032262 8.165783 -0.042693 9 O -0.032262 -0.042693 8.165783 Mulliken charges: 1 1 C 0.201920 2 C 0.060193 3 C 0.060192 4 H 0.134601 5 H 0.164857 6 H 0.164857 7 H 0.158762 8 O -0.472691 9 O -0.472691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495283 2 C 0.225050 3 C 0.225049 8 O -0.472691 9 O -0.472691 APT charges: 1 1 C 0.770034 2 C 0.237572 3 C 0.237570 4 H -0.097170 5 H 0.082462 6 H 0.082462 7 H -0.046116 8 O -0.633407 9 O -0.633407 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626748 2 C 0.320033 3 C 0.320032 8 O -0.633407 9 O -0.633407 Electronic spatial extent (au): = 296.4289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5947 Y= 0.0000 Z= 0.3877 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0482 YY= -30.8550 ZZ= -29.5572 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7719 YY= -3.0348 ZZ= -1.7370 XY= 0.0000 XZ= -0.1000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1013 YYY= 0.0000 ZZZ= -0.8353 XYY= -6.3067 XXY= 0.0000 XXZ= -0.3975 XZZ= 3.2715 YZZ= 0.0000 YYZ= 0.3639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6537 YYYY= -155.0359 ZZZZ= -35.1757 XXXY= 0.0000 XXXZ= -3.0415 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7615 XXZZ= -36.6559 YYZZ= -32.2956 XXYZ= 0.0000 YYXZ= -0.0871 ZZXY= 0.0000 N-N= 1.776644346336D+02 E-N=-9.803345708709D+02 KE= 2.647884097290D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176764 29.026881 2 O -19.176760 29.027150 3 O -10.292832 15.888546 4 O -10.235172 15.873853 5 O -10.234271 15.887496 6 O -1.109328 2.289671 7 O -1.013654 2.786236 8 O -0.769479 1.767352 9 O -0.650073 1.926323 10 O -0.613118 1.765197 11 O -0.539381 1.341811 12 O -0.505176 1.277475 13 O -0.452067 1.631042 14 O -0.441426 1.749829 15 O -0.388717 2.034620 16 O -0.367149 2.411964 17 O -0.352464 1.370641 18 O -0.337691 2.362320 19 O -0.195935 1.975797 20 V 0.037949 1.654322 21 V 0.115624 1.811107 22 V 0.119245 1.063143 23 V 0.130576 1.302949 24 V 0.141136 1.851430 25 V 0.166525 1.457527 26 V 0.166781 1.208815 27 V 0.194715 2.514337 28 V 0.324174 1.770257 29 V 0.391482 2.409910 30 V 0.482856 1.804269 31 V 0.518159 2.099197 32 V 0.533222 2.400961 33 V 0.545188 2.660751 34 V 0.580444 1.856017 35 V 0.604320 2.568093 36 V 0.622944 2.167974 37 V 0.668655 2.012114 38 V 0.729483 2.130155 39 V 0.809668 2.683041 40 V 0.827846 2.796736 41 V 0.832540 2.634028 42 V 0.868417 2.432631 43 V 0.898917 2.691944 44 V 0.960073 3.301674 45 V 1.007022 2.498170 46 V 1.034365 2.498159 47 V 1.057472 3.079494 48 V 1.059633 2.787432 49 V 1.153653 2.738153 50 V 1.213439 2.662250 51 V 1.287066 3.091264 52 V 1.393893 2.491823 53 V 1.441278 2.704951 54 V 1.454397 2.736828 55 V 1.518224 2.852360 56 V 1.571295 2.712094 57 V 1.685376 2.815786 58 V 1.716440 2.747238 59 V 1.861158 3.318925 60 V 1.911330 3.618437 61 V 1.937153 3.621094 62 V 1.979418 3.840506 63 V 1.993200 3.554402 64 V 2.064072 3.604917 65 V 2.142406 3.557262 66 V 2.187353 3.889438 67 V 2.242714 3.531723 68 V 2.267508 3.591263 69 V 2.377986 3.637125 70 V 2.420484 3.728361 71 V 2.522631 3.775863 72 V 2.551328 4.350509 73 V 2.689560 4.423516 74 V 2.715789 4.283895 75 V 2.728561 4.876735 76 V 2.868656 4.609085 77 V 2.904533 4.699992 78 V 3.102634 4.777108 79 V 3.911328 10.626522 80 V 4.029257 11.035376 81 V 4.145974 10.298830 82 V 4.293935 10.139475 83 V 4.337293 10.004327 Total kinetic energy from orbitals= 2.647884097290D+02 Exact polarizability: 40.131 0.000 37.495 0.077 0.000 22.090 Approx polarizability: 51.837 0.000 68.277 -0.489 0.000 30.556 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 --- -0.0004 0.0008 0.0011 1.6130 5.3626 6.2565 Low frequencies --- 152.6196 509.6674 715.4944 Diagonal vibrational polarizability: 4.9484939 3.8899772 16.5776210 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 152.6195 509.6674 715.4944 Red. masses -- 2.6202 4.5514 1.4441 Frc consts -- 0.0360 0.6966 0.4356 IR Inten -- 11.3019 0.1349 44.2179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 0.07 0.00 0.04 0.00 -0.01 2 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 3 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 4 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.06 0.00 -0.01 5 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.02 0.05 -0.69 6 1 0.03 0.00 0.21 -0.03 0.01 -0.58 -0.02 -0.05 -0.69 7 1 0.25 0.00 0.54 0.00 -0.03 0.00 0.04 0.00 -0.01 8 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.09 -0.02 9 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 0.09 -0.02 4 5 6 A A A Frequencies -- 724.7293 780.2698 885.4645 Red. masses -- 3.6426 1.2719 8.1836 Frc consts -- 1.1272 0.4562 3.7804 IR Inten -- 13.0470 0.2019 15.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.05 0.00 0.01 0.00 0.00 -0.26 0.00 2 6 0.11 0.01 0.07 0.00 -0.01 -0.11 -0.19 0.33 0.00 3 6 0.11 -0.01 0.07 0.00 -0.01 0.11 0.19 0.33 0.00 4 1 -0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 5 1 -0.13 -0.22 -0.53 0.06 0.01 0.70 -0.20 0.34 0.16 6 1 -0.13 0.22 -0.53 -0.06 0.01 -0.70 0.20 0.34 -0.16 7 1 -0.08 0.00 0.04 0.00 -0.01 0.00 0.00 0.24 0.00 8 8 -0.01 0.26 0.00 0.01 0.00 -0.01 -0.28 -0.18 0.00 9 8 -0.01 -0.26 0.00 -0.01 0.00 0.01 0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 943.9601 1008.9151 1023.8429 Red. masses -- 3.4676 4.6313 5.4006 Frc consts -- 1.8205 2.7776 3.3355 IR Inten -- 90.8674 15.8305 15.8748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 0.12 2 6 0.05 0.03 -0.02 0.32 -0.03 0.01 -0.22 0.00 0.02 3 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.22 0.00 0.02 4 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 0.08 5 1 0.33 0.32 -0.10 0.50 0.16 0.01 -0.32 -0.08 -0.01 6 1 -0.33 0.32 0.10 -0.50 0.16 -0.01 -0.32 0.08 -0.01 7 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 0.05 8 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -0.07 9 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 -0.01 -0.17 -0.07 10 11 12 A A A Frequencies -- 1121.0463 1167.2058 1205.5274 Red. masses -- 1.7688 1.5617 2.3232 Frc consts -- 1.3097 1.2535 1.9893 IR Inten -- 34.1600 14.4593 171.1794 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 3 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 4 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 5 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 7 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.10 0.00 0.02 8 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 9 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 13 14 15 A A A Frequencies -- 1220.6208 1315.5652 1466.7251 Red. masses -- 1.0788 1.2804 1.3628 Frc consts -- 0.9470 1.3057 1.7274 IR Inten -- 0.7432 2.4711 8.3140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 3 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 4 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 5 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 7 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 8 8 0.01 0.01 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 9 8 -0.01 0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.4273 1702.6836 2973.7640 Red. masses -- 1.1056 5.8154 1.0725 Frc consts -- 1.6003 9.9333 5.5879 IR Inten -- 7.2734 29.6362 125.8518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 0.03 0.00 -0.01 -0.04 0.00 -0.07 2 6 0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 0.65 0.00 -0.27 0.04 0.00 0.00 0.33 0.00 0.92 5 1 0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 7 1 0.45 0.00 0.54 0.07 0.00 0.03 0.11 0.00 -0.13 8 8 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.3536 3300.8447 3326.2106 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2766 6.9878 7.2551 IR Inten -- 50.2905 1.4521 1.6060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.01 0.00 0.00 0.52 -0.48 -0.03 0.51 -0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 -0.48 0.03 0.51 0.48 -0.03 7 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60055 210.81881 397.24062 X 0.00000 0.99999 0.00426 Y 1.00000 0.00000 0.00000 Z 0.00000 -0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42963 0.41084 0.21804 Rotational constants (GHZ): 8.95207 8.56063 4.54319 Zero-point vibrational energy 180803.2 (Joules/Mol) 43.21301 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.59 733.30 1029.44 1042.72 1122.63 (Kelvin) 1273.98 1358.15 1451.60 1473.08 1612.93 1679.35 1734.48 1756.20 1892.80 2110.29 2255.18 2449.78 4278.58 4482.29 4749.17 4785.67 Zero-point correction= 0.068864 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074059 Thermal correction to Gibbs Free Energy= 0.041836 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068643 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.818 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.103 8.280 4.740 Vibration 1 0.619 1.900 2.639 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571244D-19 -19.243179 -44.309056 Total V=0 0.270481D+13 12.432137 28.626053 Vib (Bot) 0.511214D-31 -31.291397 -72.051105 Vib (Bot) 1 0.132758D+01 0.123060 0.283357 Vib (Bot) 2 0.319694D+00 -0.495265 -1.140390 Vib (V=0) 0.242057D+01 0.383918 0.884004 Vib (V=0) 1 0.191861D+01 0.282988 0.651603 Vib (V=0) 2 0.109347D+01 0.038806 0.089354 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465129D+05 4.667574 10.747486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004199 -0.000000010 -0.000013287 2 6 0.000004296 -0.000005012 -0.000001194 3 6 0.000004538 0.000004820 -0.000001731 4 1 0.000006847 -0.000000043 0.000000254 5 1 0.000000428 0.000000496 0.000000605 6 1 0.000000496 -0.000000463 0.000000526 7 1 -0.000004822 0.000000063 -0.000002147 8 8 -0.000007774 -0.000001224 0.000008329 9 8 -0.000008208 0.000001374 0.000008645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013287 RMS 0.000004860 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006030 RMS 0.000003105 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00281 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09254 0.10351 0.10680 0.11507 0.12082 Eigenvalues --- 0.20763 0.26509 0.26676 0.29227 0.32175 Eigenvalues --- 0.34982 0.37904 0.38482 0.38965 0.42465 Eigenvalues --- 0.58841 Angle between quadratic step and forces= 72.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08616 0.00000 0.00000 -0.00001 -0.00001 2.08616 R2 2.06618 0.00001 0.00000 0.00002 0.00002 2.06620 R3 2.69850 0.00000 0.00000 0.00000 0.00000 2.69849 R4 2.69850 0.00000 0.00000 0.00000 0.00000 2.69849 R5 2.51354 0.00001 0.00000 0.00001 0.00001 2.51355 R6 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R7 2.62559 0.00000 0.00000 0.00001 0.00001 2.62560 R8 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 R9 2.62559 0.00001 0.00000 0.00001 0.00001 2.62560 A1 1.93582 0.00000 0.00000 0.00001 0.00001 1.93583 A2 1.91023 -0.00001 0.00000 -0.00004 -0.00004 1.91019 A3 1.91023 -0.00001 0.00000 -0.00004 -0.00004 1.91019 A4 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A5 1.91592 0.00000 0.00000 0.00002 0.00002 1.91594 A6 1.87469 0.00001 0.00000 0.00003 0.00003 1.87472 A7 2.31359 0.00000 0.00000 -0.00001 -0.00001 2.31358 A8 1.92805 0.00000 0.00000 0.00001 0.00001 1.92806 A9 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A10 2.31359 0.00000 0.00000 -0.00001 -0.00001 2.31358 A11 1.92805 0.00000 0.00000 0.00001 0.00001 1.92806 A12 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A13 1.81619 0.00000 0.00000 0.00002 0.00002 1.81621 A14 1.81619 0.00000 0.00000 0.00002 0.00002 1.81621 D1 -1.75493 0.00000 0.00000 -0.00014 -0.00014 -1.75507 D2 2.39976 0.00000 0.00000 -0.00014 -0.00014 2.39962 D3 0.31742 0.00000 0.00000 -0.00020 -0.00020 0.31723 D4 1.75492 0.00000 0.00000 0.00014 0.00014 1.75507 D5 -2.39976 0.00000 0.00000 0.00014 0.00014 -2.39962 D6 -0.31743 0.00000 0.00000 0.00020 0.00020 -0.31723 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09276 0.00000 0.00000 0.00005 0.00005 3.09281 D9 -3.09276 0.00000 0.00000 -0.00005 -0.00005 -3.09281 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.19850 0.00000 0.00000 0.00012 0.00012 -0.19838 D12 2.98342 0.00000 0.00000 0.00008 0.00008 2.98351 D13 0.19851 0.00000 0.00000 -0.00013 -0.00013 0.19838 D14 -2.98342 0.00000 0.00000 -0.00009 -0.00009 -2.98351 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.305015D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9143 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4481 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.448 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7742 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7742 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4117 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5587 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.4694 -DE/DX = 0.0 ! ! A9 A(5,2,8) 116.919 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5588 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.4694 -DE/DX = 0.0 ! ! A12 A(6,3,9) 116.919 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.06 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.06 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -100.5498 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 137.4962 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 18.187 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 100.5497 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -137.4963 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -18.1871 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 177.202 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) -177.2022 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) -0.0002 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -11.3734 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) 170.9375 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) 11.3738 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) -170.9374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d)|C3H4O2|OHC15|23-Ja n-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-1.1413919051,-0.0000000249,0.219 1050611|C,0.9737298601,-0.6650542897,0.0866507777|C,0.9737303141,0.665 0544351,0.0866634707|H,-1.5043621381,-0.0000070594,1.2616783355|H,1.76 7932874,-1.3944238846,0.1008521247|H,1.7679336857,1.394423353,0.100877 849|H,-1.977618114,0.0000051842,-0.4853075746|O,-0.3250493837,-1.15093 74922,-0.0001348352|O,-0.325048193,1.1509397785,-0.0001182088||Version =EM64W-G09RevD.01|State=1-A|HF=-267.1104792|RMSD=5.982e-009|RMSF=4.860 e-006|ZeroPoint=0.0688643|Thermal=0.0731144|Dipole=0.2388809,-0.000002 8,0.14469|DipoleDeriv=1.0324782,0.0000008,-0.1523703,0.000001,0.534197 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JOSH BILLINGS Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 19:46:28 2018.