Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7876. 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 22-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react _2_reopt_2.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; --------------- react_2_reopt_2 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99634 -0.038 -0.03956 C 1.14667 -0.71215 -0.08352 C 1.14434 0.63785 -0.08496 H -1.77416 -0.07921 1.00126 H 1.94632 -1.43533 -0.09937 H 1.97553 1.32448 -0.10303 H -1.69598 -0.07503 -1.00145 O -0.28783 -1.16625 -0.0532 O -0.3097 1.20273 -0.05532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3 estimate D2E/DX2 ! ! R2 R(1,7) 1.19 estimate D2E/DX2 ! ! R3 R(1,8) 1.3323 estimate D2E/DX2 ! ! R4 R(1,9) 1.4181 estimate D2E/DX2 ! ! R5 R(2,3) 1.35 estimate D2E/DX2 ! ! R6 R(2,5) 1.0783 estimate D2E/DX2 ! ! R7 R(2,8) 1.505 estimate D2E/DX2 ! ! R8 R(3,6) 1.0783 estimate D2E/DX2 ! ! R9 R(3,9) 1.5602 estimate D2E/DX2 ! ! A1 A(4,1,7) 107.1212 estimate D2E/DX2 ! ! A2 A(4,1,8) 107.4291 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.0461 estimate D2E/DX2 ! ! A4 A(7,1,8) 106.1424 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.6325 estimate D2E/DX2 ! ! A6 A(8,1,9) 118.9004 estimate D2E/DX2 ! ! A7 A(3,2,5) 132.2177 estimate D2E/DX2 ! ! A8 A(3,2,8) 107.4638 estimate D2E/DX2 ! ! A9 A(5,2,8) 120.3185 estimate D2E/DX2 ! ! A10 A(2,3,6) 129.4547 estimate D2E/DX2 ! ! A11 A(2,3,9) 111.3247 estimate D2E/DX2 ! ! A12 A(6,3,9) 119.2206 estimate D2E/DX2 ! ! A13 A(1,8,2) 104.5706 estimate D2E/DX2 ! ! A14 A(1,9,3) 97.7405 estimate D2E/DX2 ! ! D1 D(4,1,8,2) -124.3216 estimate D2E/DX2 ! ! D2 D(7,1,8,2) 121.3421 estimate D2E/DX2 ! ! D3 D(9,1,8,2) 0.011 estimate D2E/DX2 ! ! D4 D(4,1,9,3) 123.5314 estimate D2E/DX2 ! ! D5 D(7,1,9,3) -120.5862 estimate D2E/DX2 ! ! D6 D(8,1,9,3) -0.0093 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0009 estimate D2E/DX2 ! ! D8 D(5,2,3,9) 179.9992 estimate D2E/DX2 ! ! D9 D(8,2,3,6) -179.998 estimate D2E/DX2 ! ! D10 D(8,2,3,9) 0.0021 estimate D2E/DX2 ! ! D11 D(3,2,8,1) -0.0074 estimate D2E/DX2 ! ! D12 D(5,2,8,1) 179.9951 estimate D2E/DX2 ! ! D13 D(2,3,9,1) 0.0036 estimate D2E/DX2 ! ! D14 D(6,3,9,1) -179.9964 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996337 -0.037997 -0.039562 2 6 0 1.146675 -0.712150 -0.083517 3 6 0 1.144336 0.637847 -0.084965 4 1 0 -1.774156 -0.079210 1.001255 5 1 0 1.946325 -1.435330 -0.099375 6 1 0 1.975534 1.324479 -0.103029 7 1 0 -1.695980 -0.075026 -1.001450 8 8 0 -0.287827 -1.166249 -0.053202 9 8 0 -0.309700 1.202728 -0.055319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246979 0.000000 3 C 2.245286 1.350000 0.000000 4 H 1.300000 3.179402 3.195565 0.000000 5 H 3.258125 1.078277 2.222939 4.110040 0.000000 6 H 3.269921 2.198919 1.078276 4.153307 2.759966 7 H 1.190000 3.054376 3.068473 2.004235 3.991309 8 O 1.332338 1.504965 2.303662 2.121959 2.250771 9 O 1.418138 2.405946 1.560189 2.214575 3.471446 6 7 8 9 6 H 0.000000 7 H 4.030606 0.000000 8 O 3.365859 2.018127 0.000000 9 O 2.288972 2.109405 2.369078 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 -1.080741 -0.118683 -0.007754 2 6 0 1.114646 -0.597258 0.004837 3 6 0 0.990884 0.747057 0.005342 4 1 0 -1.879112 -0.233722 1.011741 5 1 0 1.976261 -1.245548 0.009375 6 1 0 1.757113 1.505704 0.010626 7 1 0 -1.748373 -0.214711 -0.988135 8 8 0 -0.273474 -1.178604 -0.004051 9 8 0 -0.508353 1.178802 -0.003219 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3318072 8.0675402 4.2374288 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.042304449751 -0.224279014946 -0.014653468142 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 -2.042304449751 -0.224279014946 -0.014653468142 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 -2.042304449751 -0.224279014946 -0.014653468142 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.042304449751 -0.224279014946 -0.014653468142 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.106374805138 -1.128653926081 0.009140552985 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 2.106374805138 -1.128653926081 0.009140552985 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 2.106374805138 -1.128653926081 0.009140552985 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.106374805138 -1.128653926081 0.009140552985 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.872499064526 1.411733238598 0.010095834623 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 1.872499064526 1.411733238598 0.010095834623 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 1.872499064526 1.411733238598 0.010095834623 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.872499064526 1.411733238598 0.010095834623 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.551006255713 -0.441669712361 1.911913376185 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 -3.551006255713 -0.441669712361 1.911913376185 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.734591801602 -2.353744141872 0.017716314391 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 3.734591801602 -2.353744141872 0.017716314391 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.320461688142 2.845368158321 0.020080636798 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 3.320461688142 2.845368158321 0.020080636798 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.303946955740 -0.405745412524 -1.867303748510 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 -3.303946955740 -0.405745412524 -1.867303748510 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.516791293304 -2.227239213518 -0.007655572030 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 -0.516791293304 -2.227239213518 -0.007655572030 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 -0.516791293304 -2.227239213518 -0.007655572030 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.516791293304 -2.227239213518 -0.007655572030 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.960648306417 2.227612878895 -0.006082439928 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 -0.960648306417 2.227612878895 -0.006082439928 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 -0.960648306417 2.227612878895 -0.006082439928 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.960648306417 2.227612878895 -0.006082439928 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 172.1658303328 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= 2.92D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.056898574 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0108 ********************************************************************** 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 -- -19.18930 -19.18886 -10.30318 -10.26966 -10.26574 Alpha occ. eigenvalues -- -1.10023 -1.00350 -0.77966 -0.63184 -0.60881 Alpha occ. eigenvalues -- -0.53712 -0.48304 -0.46831 -0.41984 -0.39853 Alpha occ. eigenvalues -- -0.36656 -0.34055 -0.32503 -0.21120 Alpha virt. eigenvalues -- 0.00265 0.04351 0.08845 0.09732 0.12174 Alpha virt. eigenvalues -- 0.14232 0.17276 0.20124 0.29679 0.34083 Alpha virt. eigenvalues -- 0.46495 0.51453 0.53434 0.56516 0.57576 Alpha virt. eigenvalues -- 0.59712 0.61090 0.69391 0.69754 0.75244 Alpha virt. eigenvalues -- 0.79089 0.81316 0.86643 0.88172 0.95866 Alpha virt. eigenvalues -- 0.99311 1.01092 1.05765 1.07128 1.12448 Alpha virt. eigenvalues -- 1.20764 1.30708 1.37269 1.40341 1.43441 Alpha virt. eigenvalues -- 1.49970 1.55783 1.63783 1.69468 1.71174 Alpha virt. eigenvalues -- 1.77711 1.86219 1.89764 1.97967 2.01083 Alpha virt. eigenvalues -- 2.09290 2.14135 2.20536 2.24570 2.29752 Alpha virt. eigenvalues -- 2.35760 2.50746 2.57830 2.63774 2.65633 Alpha virt. eigenvalues -- 2.68168 2.73784 2.93660 3.06490 3.88818 Alpha virt. eigenvalues -- 3.95375 4.09220 4.25966 4.30920 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18930 -19.18886 -10.30318 -10.26966 -10.26574 1 1 C 1S 0.00002 0.00002 0.99310 0.00005 0.00002 2 2S 0.00047 0.00029 0.04795 -0.00035 -0.00027 3 2PX 0.00020 0.00014 0.00141 0.00012 0.00011 4 2PY -0.00029 0.00031 -0.00014 0.00001 -0.00006 5 2PZ 0.00001 0.00001 0.00000 0.00000 0.00000 6 3S -0.00216 -0.00183 -0.01129 0.00229 0.00203 7 3PX -0.00081 -0.00040 -0.00028 0.00127 0.00108 8 3PY 0.00124 -0.00114 -0.00007 0.00024 -0.00002 9 3PZ 0.00000 0.00001 0.00025 -0.00003 -0.00003 10 4XX -0.00002 0.00007 -0.00862 0.00016 0.00011 11 4YY 0.00007 0.00026 -0.00824 0.00005 0.00003 12 4ZZ -0.00001 0.00003 -0.00889 -0.00014 -0.00012 13 4XY 0.00002 0.00006 -0.00020 -0.00002 0.00005 14 4XZ 0.00000 0.00000 0.00004 0.00001 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00001 -0.00014 0.98783 -0.09944 17 2S 0.00000 0.00004 -0.00037 0.04809 -0.00535 18 2PX -0.00027 0.00005 -0.00003 -0.00074 0.00009 19 2PY -0.00015 -0.00001 -0.00016 -0.00024 -0.00035 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00162 0.00016 0.00086 -0.01130 0.00642 22 3PX 0.00097 -0.00062 -0.00134 0.00058 -0.00050 23 3PY 0.00041 0.00019 0.00104 -0.00161 0.00245 24 3PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 25 4XX 0.00034 -0.00006 0.00019 -0.00900 0.00071 26 4YY 0.00015 -0.00008 -0.00002 -0.00902 0.00066 27 4ZZ 0.00007 -0.00001 -0.00013 -0.00948 0.00082 28 4XY 0.00018 0.00000 0.00000 -0.00014 0.00008 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00001 0.00001 -0.00012 0.09900 0.98789 32 2S 0.00006 -0.00008 -0.00031 0.00432 0.04817 33 2PX 0.00006 -0.00022 -0.00002 -0.00012 -0.00065 34 2PY 0.00002 0.00010 0.00016 0.00037 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00031 -0.00145 0.00001 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0.00022 -0.00835 -0.53855 0.60771 0.01198 46 4 H 1S 0.02979 0.11121 0.01081 0.02437 0.15011 47 2S -0.02772 -0.04720 -0.03507 -0.01517 -0.20429 48 5 H 1S 0.04244 0.11782 -0.00350 -0.00029 -0.00622 49 2S -0.33719 -0.16936 0.00562 0.00165 0.00796 50 6 H 1S 0.23060 -0.03787 0.00051 -0.00095 0.00116 51 2S -0.15878 -0.20781 0.00559 0.00041 0.00437 52 7 H 1S 0.09224 0.20468 -0.03336 -0.03927 -0.25390 53 2S -0.04089 -0.02886 0.04071 0.01304 0.21339 54 8 O 1S -0.00319 0.02078 -0.00028 0.00009 0.00077 55 2S 0.07977 -0.40041 0.01708 0.00664 0.05952 56 2PX -0.07846 0.24817 -0.00779 -0.00135 -0.01754 57 2PY 0.04866 -0.31196 0.00969 0.00209 0.01991 58 2PZ 0.00819 0.01713 -0.05641 -0.04347 0.09785 59 3S -0.14923 0.13684 -0.01971 -0.01454 -0.11960 60 3PX 0.52195 -0.26351 0.00843 -0.00085 0.02740 61 3PY -0.09727 0.16952 -0.00954 -0.00488 -0.04189 62 3PZ -0.02370 -0.05760 0.15333 0.22438 -0.39478 63 4XX -0.18400 0.18604 -0.00974 -0.00081 -0.01221 64 4YY 0.07902 -0.15643 0.00600 0.00269 0.02170 65 4ZZ 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0.00000 0.00000 0.00000 0.00000 76 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00056 0.00079 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00358 80 4ZZ 0.00000 0.00000 0.00000 -0.00033 -0.00722 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 0.52386 72 2PY 0.00000 0.62058 73 2PZ 0.00000 0.00000 0.83955 74 3S 0.00000 0.00000 0.00000 0.78821 75 3PX 0.14994 0.00000 0.00000 0.00000 0.17277 76 3PY 0.00000 0.18878 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29877 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00016 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01186 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.01025 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 0.23217 77 3PZ 0.00000 0.42588 78 4XX 0.00000 0.00000 0.00112 79 4YY 0.00000 0.00000 -0.00010 0.00304 80 4ZZ 0.00000 0.00000 0.00001 -0.00003 0.00062 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 0.00154 82 4XZ 0.00000 0.00043 83 4YZ 0.00000 0.00000 0.00140 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.69142 3 2PX 0.64938 4 2PY 0.57857 5 2PZ 0.70568 6 3S 0.49440 7 3PX 0.17200 8 3PY 0.06973 9 3PZ 0.34060 10 4XX 0.00025 11 4YY 0.01398 12 4ZZ -0.00126 13 4XY 0.02754 14 4XZ 0.02161 15 4YZ 0.01482 16 2 C 1S 1.99170 17 2S 0.71465 18 2PX 0.60231 19 2PY 0.74048 20 2PZ 0.62849 21 3S 0.48886 22 3PX 0.14810 23 3PY 0.15614 24 3PZ 0.43828 25 4XX 0.01397 26 4YY 0.00554 27 4ZZ -0.02577 28 4XY 0.01672 29 4XZ 0.00525 30 4YZ 0.00812 31 3 C 1S 1.99172 32 2S 0.71245 33 2PX 0.56747 34 2PY 0.76531 35 2PZ 0.62445 36 3S 0.51594 37 3PX 0.15339 38 3PY 0.17904 39 3PZ 0.43755 40 4XX 0.00967 41 4YY 0.00938 42 4ZZ -0.02575 43 4XY 0.01470 44 4XZ 0.00527 45 4YZ 0.00709 46 4 H 1S 0.48319 47 2S 0.44614 48 5 H 1S 0.52038 49 2S 0.28561 50 6 H 1S 0.52191 51 2S 0.29237 52 7 H 1S 0.51540 53 2S 0.37387 54 8 O 1S 1.99243 55 2S 0.90814 56 2PX 0.79293 57 2PY 0.96266 58 2PZ 1.14457 59 3S 0.98621 60 3PX 0.40506 61 3PY 0.53729 62 3PZ 0.68531 63 4XX 0.01221 64 4YY -0.00041 65 4ZZ -0.01472 66 4XY 0.01062 67 4XZ 0.00426 68 4YZ 0.00454 69 9 O 1S 1.99266 70 2S 0.91839 71 2PX 0.77678 72 2PY 0.90994 73 2PZ 1.14642 74 3S 1.03217 75 3PX 0.45407 76 3PY 0.51647 77 3PZ 0.70188 78 4XX 0.00926 79 4YY 0.00401 80 4ZZ -0.01753 81 4XY 0.00770 82 4XZ 0.00276 83 4YZ 0.00390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.670616 -0.051317 -0.038912 0.340105 0.004555 0.004533 2 C -0.051317 4.833841 0.616501 0.004755 0.366295 -0.039949 3 C -0.038912 0.616501 4.882811 0.004552 -0.038623 0.365805 4 H 0.340105 0.004755 0.004552 0.739913 -0.000097 -0.000077 5 H 0.004555 0.366295 -0.038623 -0.000097 0.496121 0.000931 6 H 0.004533 -0.039949 0.365805 -0.000077 0.000931 0.504490 7 H 0.355642 0.005254 0.004838 -0.064264 -0.000158 -0.000131 8 O 0.257621 0.233921 -0.050172 -0.052537 -0.024920 0.002609 9 O 0.227806 -0.036467 0.220881 -0.043022 0.001884 -0.023926 7 8 9 1 C 0.355642 0.257621 0.227806 2 C 0.005254 0.233921 -0.036467 3 C 0.004838 -0.050172 0.220881 4 H -0.064264 -0.052537 -0.043022 5 H -0.000158 -0.024920 0.001884 6 H -0.000131 0.002609 -0.023926 7 H 0.694526 -0.057943 -0.048495 8 O -0.057943 8.150189 -0.027663 9 O -0.048495 -0.027663 8.187865 Mulliken charges: 1 1 C 0.229350 2 C 0.067168 3 C 0.032320 4 H 0.070673 5 H 0.194011 6 H 0.185717 7 H 0.110731 8 O -0.431106 9 O -0.458864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.410754 2 C 0.261179 3 C 0.218037 8 O -0.431106 9 O -0.458864 Electronic spatial extent (au): = 314.3052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2718 Y= -0.1718 Z= -0.1262 Tot= 2.2818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9380 YY= -30.7767 ZZ= -30.2581 XY= 0.5625 XZ= 0.2770 YZ= 0.0301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3863 YY= -2.4525 ZZ= -1.9338 XY= 0.5625 XZ= 0.2770 YZ= 0.0301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1961 YYY= 1.0335 ZZZ= -0.5551 XYY= 7.7344 XXY= -1.3376 XXZ= -0.4361 XZZ= -2.2341 YZZ= -0.3700 YYZ= -0.0904 XYZ= -0.0379 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -184.3635 YYYY= -159.6413 ZZZZ= -38.2833 XXXY= -2.8941 XXXZ= 1.3254 YYYX= 1.0718 YYYZ= 0.1051 ZZZX= 0.8752 ZZZY= 0.1100 XXYY= -49.4368 XXZZ= -41.4704 YYZZ= -33.8276 XXYZ= 0.0793 YYXZ= 0.3282 ZZXY= -0.2595 N-N= 1.721658303328D+02 E-N=-9.686671052239D+02 KE= 2.642042016060D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.189304 29.027179 2 O -19.188859 29.031001 3 O -10.303180 15.891874 4 O -10.269662 15.883064 5 O -10.265741 15.885934 6 O -1.100227 2.355928 7 O -1.003501 2.757070 8 O -0.779661 1.753992 9 O -0.631841 1.895950 10 O -0.608813 1.697425 11 O -0.537117 1.327267 12 O -0.483040 1.350443 13 O -0.468314 1.783229 14 O -0.419838 1.818310 15 O -0.398531 1.816507 16 O -0.366564 2.435425 17 O -0.340551 2.264953 18 O -0.325030 1.132087 19 O -0.211203 1.994464 20 V 0.002654 1.596748 21 V 0.043510 2.306595 22 V 0.088453 1.663134 23 V 0.097316 1.472431 24 V 0.121736 1.062217 25 V 0.142319 1.255176 26 V 0.172762 1.697972 27 V 0.201239 2.461244 28 V 0.296787 2.327231 29 V 0.340832 1.738017 30 V 0.464954 1.767812 31 V 0.514530 1.986592 32 V 0.534343 2.475764 33 V 0.565165 2.842950 34 V 0.575760 1.800594 35 V 0.597116 2.384829 36 V 0.610903 2.173384 37 V 0.693913 2.066843 38 V 0.697543 2.079013 39 V 0.752437 2.212430 40 V 0.790892 2.470356 41 V 0.813161 2.786927 42 V 0.866433 2.494053 43 V 0.881721 2.592594 44 V 0.958661 3.552972 45 V 0.993109 2.468703 46 V 1.010915 2.401386 47 V 1.057646 3.057423 48 V 1.071281 2.479027 49 V 1.124478 2.555374 50 V 1.207638 3.130165 51 V 1.307076 3.360488 52 V 1.372693 2.504320 53 V 1.403414 2.511030 54 V 1.434414 2.679920 55 V 1.499701 2.720883 56 V 1.557825 2.658070 57 V 1.637834 2.789197 58 V 1.694682 2.840703 59 V 1.711738 3.208487 60 V 1.777106 3.444152 61 V 1.862188 3.323057 62 V 1.897636 3.368430 63 V 1.979671 3.667673 64 V 2.010832 3.545161 65 V 2.092900 3.253252 66 V 2.141350 3.724260 67 V 2.205361 3.957036 68 V 2.245698 3.488955 69 V 2.297519 3.533642 70 V 2.357599 3.621428 71 V 2.507462 3.762246 72 V 2.578305 4.311531 73 V 2.637744 4.606768 74 V 2.656330 4.348119 75 V 2.681680 4.411578 76 V 2.737837 4.440146 77 V 2.936599 4.704865 78 V 3.064896 4.743492 79 V 3.888182 10.705349 80 V 3.953753 10.777940 81 V 4.092201 10.046990 82 V 4.259656 10.083377 83 V 4.309200 10.037315 Total kinetic energy from orbitals= 2.642042016060D+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 -0.131656558 0.033096789 0.011311512 2 6 -0.057938794 0.030969639 0.001542280 3 6 -0.044936789 -0.007617183 0.001168583 4 1 0.037353544 0.006596627 -0.051732950 5 1 -0.004837416 -0.003722386 0.000202157 6 1 -0.005123575 0.005969629 0.000230919 7 1 0.017710155 0.006681455 0.035107487 8 8 0.103081033 -0.024366123 0.001246074 9 8 0.086348401 -0.047608447 0.000923939 ------------------------------------------------------------------- Cartesian Forces: Max 0.131656558 RMS 0.043760074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067421777 RMS 0.023814309 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 --- 0.01375 0.01602 0.02081 0.02297 0.06429 Eigenvalues --- 0.09778 0.13216 0.13463 0.16000 0.16000 Eigenvalues --- 0.18600 0.22500 0.23378 0.25410 0.26606 Eigenvalues --- 0.31289 0.36203 0.36203 0.40765 0.51619 Eigenvalues --- 0.57301 RFO step: Lambda=-6.30723630D-02 EMin= 1.37477207D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.04342373 RMS(Int)= 0.00111874 Iteration 2 RMS(Cart)= 0.00099612 RMS(Int)= 0.00050461 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00050461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.06398 0.00000 -0.17209 -0.17209 2.28455 R2 2.24877 -0.03900 0.00000 -0.08238 -0.08238 2.16639 R3 2.51775 0.05138 0.00000 0.05707 0.05725 2.57500 R4 2.67989 -0.00302 0.00000 0.00099 0.00142 2.68131 R5 2.55113 -0.03164 0.00000 -0.03959 -0.03996 2.51117 R6 2.03765 -0.00109 0.00000 -0.00172 -0.00172 2.03592 R7 2.84397 -0.05108 0.00000 -0.09113 -0.09145 2.75252 R8 2.03765 -0.00015 0.00000 -0.00024 -0.00024 2.03741 R9 2.94833 -0.06742 0.00000 -0.14089 -0.14082 2.80751 A1 1.86962 -0.00430 0.00000 -0.00781 -0.00871 1.86091 A2 1.87499 0.01718 0.00000 0.03436 0.03306 1.90805 A3 1.90321 0.00671 0.00000 0.00001 -0.00029 1.90292 A4 1.85254 0.02064 0.00000 0.05550 0.05543 1.90796 A5 1.87854 0.00916 0.00000 0.01673 0.01737 1.89592 A6 2.07520 -0.04628 0.00000 -0.09178 -0.09114 1.98406 A7 2.30763 -0.00280 0.00000 0.00360 0.00396 2.31159 A8 1.87560 0.01784 0.00000 0.02955 0.02884 1.90444 A9 2.09995 -0.01504 0.00000 -0.03316 -0.03280 2.06715 A10 2.25941 0.00744 0.00000 0.03019 0.03037 2.28978 A11 1.94298 0.00115 0.00000 -0.01223 -0.01258 1.93040 A12 2.08079 -0.00859 0.00000 -0.01796 -0.01779 2.06300 A13 1.82510 -0.00006 0.00000 0.01048 0.01018 1.83528 A14 1.70589 0.02735 0.00000 0.06398 0.06464 1.77053 D1 -2.16982 0.00845 0.00000 0.02837 0.02934 -2.14048 D2 2.11782 -0.00434 0.00000 -0.00487 -0.00614 2.11168 D3 0.00019 -0.00224 0.00000 -0.01078 -0.01005 -0.00985 D4 2.15603 -0.00417 0.00000 -0.01354 -0.01273 2.14330 D5 -2.10463 -0.00081 0.00000 -0.01375 -0.01378 -2.11840 D6 -0.00016 0.00220 0.00000 0.01052 0.00999 0.00983 D7 -0.00002 -0.00006 0.00000 -0.00026 -0.00025 -0.00026 D8 3.14158 0.00074 0.00000 0.00333 0.00335 -3.13826 D9 -3.14156 -0.00064 0.00000 -0.00302 -0.00316 3.13846 D10 0.00004 0.00015 0.00000 0.00056 0.00043 0.00047 D11 -0.00013 0.00112 0.00000 0.00554 0.00564 0.00551 D12 3.14151 0.00062 0.00000 0.00316 0.00319 -3.13849 D13 0.00006 -0.00126 0.00000 -0.00594 -0.00600 -0.00593 D14 -3.14153 -0.00056 0.00000 -0.00277 -0.00293 3.13873 Item Value Threshold Converged? Maximum Force 0.067422 0.000450 NO RMS Force 0.023814 0.000300 NO Maximum Displacement 0.126529 0.001800 NO RMS Displacement 0.043512 0.001200 NO Predicted change in Energy=-3.097323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015934 -0.048563 -0.041179 2 6 0 1.126684 -0.699481 -0.080655 3 6 0 1.127822 0.629369 -0.082267 4 1 0 -1.729989 -0.057673 0.934299 5 1 0 1.920937 -1.427264 -0.095117 6 1 0 1.939566 1.338744 -0.098571 7 1 0 -1.708570 -0.054177 -0.954674 8 8 0 -0.249634 -1.175276 -0.049573 9 8 0 -0.262013 1.153412 -0.051427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239657 0.000000 3 C 2.248770 1.328852 0.000000 4 H 1.208932 3.098811 3.110067 0.000000 5 H 3.244832 1.077365 2.204300 4.032957 0.000000 6 H 3.265408 2.194416 1.078150 4.059856 2.766073 7 H 1.146407 3.036280 3.045234 1.889097 3.974611 8 O 1.362633 1.456571 2.270506 2.099641 2.185624 9 O 1.418889 2.315718 1.485669 2.143207 3.380395 6 7 8 9 6 H 0.000000 7 H 3.997754 0.000000 8 O 3.333961 2.050504 0.000000 9 O 2.209868 2.089654 2.328722 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 -1.114425 -0.041064 -0.007917 2 6 0 1.040482 -0.651271 0.001517 3 6 0 1.016476 0.677364 0.001456 4 1 0 -1.850565 -0.065227 0.950744 5 1 0 1.848505 -1.363875 0.004627 6 1 0 1.814793 1.401993 0.004779 7 1 0 -1.785503 -0.058331 -0.937220 8 8 0 -0.326924 -1.153065 0.000155 9 8 0 -0.383380 1.174973 0.000686 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5145936 8.4443713 4.3714706 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 174.8057030595 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= 2.49D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 0.000202 -0.001677 0.034641 Ang= 3.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.091766698 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0099 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 -0.085182031 0.022783371 0.016781430 2 6 -0.037723262 0.002596465 0.000998275 3 6 -0.037074908 0.009961110 0.001102955 4 1 0.027538854 0.001880134 -0.035803826 5 1 -0.002687183 -0.002683588 0.000065316 6 1 -0.003470182 0.003395286 0.000094691 7 1 0.013464461 0.001408640 0.018256585 8 8 0.065045394 -0.014232951 -0.000771633 9 8 0.060088858 -0.025108467 -0.000723793 ------------------------------------------------------------------- Cartesian Forces: Max 0.085182031 RMS 0.028698029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048334810 RMS 0.015121002 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.49D-02 DEPred=-3.10D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0741D-01 Trust test= 1.13D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01359 0.01609 0.02091 0.02318 0.06967 Eigenvalues --- 0.09733 0.12637 0.12956 0.14099 0.16000 Eigenvalues --- 0.16096 0.22491 0.22844 0.24481 0.26055 Eigenvalues --- 0.30239 0.36203 0.36208 0.40710 0.53876 Eigenvalues --- 0.57089 RFO step: Lambda=-6.78584565D-03 EMin= 1.35918171D-02 Quartic linear search produced a step of 1.17508. Iteration 1 RMS(Cart)= 0.05263629 RMS(Int)= 0.01417002 Iteration 2 RMS(Cart)= 0.01377506 RMS(Int)= 0.00071818 Iteration 3 RMS(Cart)= 0.00003317 RMS(Int)= 0.00071739 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00071739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28455 -0.04517 -0.20222 -0.07356 -0.27579 2.00876 R2 2.16639 -0.02269 -0.09680 -0.00151 -0.09831 2.06809 R3 2.57500 0.03240 0.06727 0.01838 0.08592 2.66093 R4 2.68131 0.00282 0.00167 0.01982 0.02231 2.70363 R5 2.51117 -0.00536 -0.04696 0.04615 -0.00148 2.50968 R6 2.03592 -0.00017 -0.00203 0.00256 0.00053 2.03646 R7 2.75252 -0.03617 -0.10746 -0.04816 -0.15631 2.59621 R8 2.03741 -0.00038 -0.00028 -0.00174 -0.00202 2.03538 R9 2.80751 -0.04833 -0.16548 -0.07567 -0.24094 2.56656 A1 1.86091 0.00011 -0.01023 0.05739 0.04534 1.90625 A2 1.90805 0.00728 0.03885 -0.01667 0.02074 1.92880 A3 1.90292 0.00432 -0.00035 0.03517 0.03411 1.93703 A4 1.90796 0.00782 0.06513 -0.08277 -0.01921 1.88875 A5 1.89592 0.00547 0.02042 -0.00662 0.01216 1.90807 A6 1.98406 -0.02362 -0.10710 0.01687 -0.08986 1.89420 A7 2.31159 -0.00049 0.00465 0.00457 0.00980 2.32139 A8 1.90444 0.00870 0.03389 -0.00712 0.02562 1.93006 A9 2.06715 -0.00821 -0.03855 0.00256 -0.03541 2.03174 A10 2.28978 0.00361 0.03568 -0.01390 0.02195 2.31173 A11 1.93040 0.00264 -0.01478 0.02715 0.01201 1.94241 A12 2.06300 -0.00625 -0.02091 -0.01322 -0.03396 2.02904 A13 1.83528 -0.00163 0.01197 -0.01474 -0.00331 1.83198 A14 1.77053 0.01391 0.07596 -0.02190 0.05559 1.82612 D1 -2.14048 0.00501 0.03447 -0.02222 0.01328 -2.12720 D2 2.11168 -0.00366 -0.00721 -0.03494 -0.04221 2.06947 D3 -0.00985 -0.00032 -0.01180 0.02251 0.01045 0.00059 D4 2.14330 -0.00328 -0.01496 -0.00747 -0.02223 2.12107 D5 -2.11840 0.00217 -0.01619 0.07615 0.06009 -2.05832 D6 0.00983 0.00033 0.01174 -0.02342 -0.01152 -0.00170 D7 -0.00026 0.00001 -0.00029 0.00124 0.00101 0.00075 D8 -3.13826 0.00013 0.00393 -0.00912 -0.00519 3.13973 D9 3.13846 -0.00020 -0.00372 0.00757 0.00376 -3.14096 D10 0.00047 -0.00008 0.00051 -0.00280 -0.00245 -0.00198 D11 0.00551 0.00033 0.00663 -0.01155 -0.00472 0.00079 D12 -3.13849 0.00017 0.00375 -0.00623 -0.00241 -3.14090 D13 -0.00593 -0.00027 -0.00705 0.01526 0.00817 0.00223 D14 3.13873 -0.00019 -0.00344 0.00642 0.00295 -3.14151 Item Value Threshold Converged? Maximum Force 0.048335 0.000450 NO RMS Force 0.015121 0.000300 NO Maximum Displacement 0.164907 0.001800 NO RMS Displacement 0.063589 0.001200 NO Predicted change in Energy=-2.521153D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028560 -0.040014 -0.016698 2 6 0 1.076761 -0.698192 -0.077748 3 6 0 1.073982 0.629871 -0.076640 4 1 0 -1.648155 -0.044059 0.847034 5 1 0 1.866033 -1.431553 -0.101320 6 1 0 1.866817 1.358552 -0.099781 7 1 0 -1.658153 -0.051950 -0.911767 8 8 0 -0.207817 -1.183938 -0.040528 9 8 0 -0.192038 1.120373 -0.041714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.206650 0.000000 3 C 2.207493 1.328067 0.000000 4 H 1.062990 2.950980 2.952522 0.000000 5 H 3.212819 1.077647 2.208489 3.895386 0.000000 6 H 3.216535 2.203377 1.077078 3.901128 2.790106 7 H 1.094384 2.931377 2.937155 1.758846 3.870402 8 O 1.408101 1.373855 2.221310 2.040016 2.089465 9 O 1.430697 2.217730 1.358167 2.065442 3.278953 6 7 8 9 6 H 0.000000 7 H 3.882557 0.000000 8 O 3.282054 2.035664 0.000000 9 O 2.073399 2.069015 2.304365 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 -1.129966 0.087135 0.005058 2 6 0 0.915707 -0.740204 -0.000885 3 6 0 1.020948 0.583686 -0.000161 4 1 0 -1.770072 0.135523 0.852330 5 1 0 1.643048 -1.535371 -0.003683 6 1 0 1.870767 1.245427 -0.002779 7 1 0 -1.734970 0.124326 -0.906130 8 8 0 -0.404662 -1.119794 0.002919 9 8 0 -0.201451 1.175593 0.001605 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1822210 8.6285969 4.5740218 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 179.0622930546 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= 2.13D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998674 0.000351 -0.000743 0.051470 Ang= 5.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.107920548 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0080 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 -0.003071909 0.003983828 -0.024487649 2 6 0.013110103 -0.000996552 -0.000451137 3 6 0.020407535 -0.002968325 -0.001010789 4 1 -0.011955879 0.001871163 0.022647864 5 1 0.001185949 0.000590968 0.000034153 6 1 0.002115304 -0.000279467 -0.000033526 7 1 -0.003336076 0.002765928 -0.003561363 8 8 -0.000286152 -0.011148047 0.003462409 9 8 -0.018168876 0.006180506 0.003400039 ------------------------------------------------------------------- Cartesian Forces: Max 0.024487649 RMS 0.009501820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025364313 RMS 0.006997042 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.62D-02 DEPred=-2.52D-02 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 8.4853D-01 1.3473D+00 Trust test= 6.41D-01 RLast= 4.49D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01345 0.01645 0.02107 0.02338 0.07607 Eigenvalues --- 0.10075 0.12319 0.12448 0.16000 0.16059 Eigenvalues --- 0.21052 0.22450 0.23861 0.25755 0.28376 Eigenvalues --- 0.30727 0.36208 0.36219 0.40884 0.52653 Eigenvalues --- 0.57354 RFO step: Lambda=-2.39413692D-03 EMin= 1.34491229D-02 Quartic linear search produced a step of -0.19459. Iteration 1 RMS(Cart)= 0.02332286 RMS(Int)= 0.00045398 Iteration 2 RMS(Cart)= 0.00038090 RMS(Int)= 0.00025613 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00025613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00876 0.02536 0.05367 0.02444 0.07811 2.08687 R2 2.06809 0.00480 0.01913 -0.01189 0.00724 2.07532 R3 2.66093 0.01566 -0.01672 0.04071 0.02400 2.68493 R4 2.70363 0.00330 -0.00434 0.01229 0.00790 2.71153 R5 2.50968 0.00211 0.00029 0.00117 0.00148 2.51116 R6 2.03646 0.00047 -0.00010 0.00112 0.00102 2.03748 R7 2.59621 0.01378 0.03042 -0.00387 0.02660 2.62281 R8 2.03538 0.00137 0.00039 0.00256 0.00296 2.03834 R9 2.56656 0.02316 0.04688 0.00389 0.05074 2.61730 A1 1.90625 0.00126 -0.00882 0.02822 0.01938 1.92563 A2 1.92880 0.00102 -0.00404 -0.00170 -0.00649 1.92231 A3 1.93703 -0.00226 -0.00664 -0.02111 -0.02812 1.90891 A4 1.88875 0.00523 0.00374 0.03141 0.03534 1.92409 A5 1.90807 0.00032 -0.00237 0.00581 0.00402 1.91210 A6 1.89420 -0.00541 0.01748 -0.04153 -0.02427 1.86993 A7 2.32139 -0.00037 -0.00191 0.00202 0.00011 2.32150 A8 1.93006 -0.00179 -0.00499 -0.00116 -0.00613 1.92393 A9 2.03174 0.00216 0.00689 -0.00087 0.00602 2.03776 A10 2.31173 -0.00081 -0.00427 0.00564 0.00139 2.31312 A11 1.94241 -0.00170 -0.00234 -0.00853 -0.01094 1.93147 A12 2.02904 0.00252 0.00661 0.00291 0.00955 2.03859 A13 1.83198 0.00485 0.00064 0.02152 0.02217 1.85415 A14 1.82612 0.00406 -0.01082 0.02975 0.01874 1.84486 D1 -2.12720 0.00380 -0.00258 0.02914 0.02653 -2.10067 D2 2.06947 -0.00157 0.00821 -0.02365 -0.01596 2.05351 D3 0.00059 -0.00187 -0.00203 -0.02505 -0.02658 -0.02599 D4 2.12107 -0.00172 0.00433 -0.01499 -0.01006 2.11100 D5 -2.05832 -0.00137 -0.01169 0.01053 -0.00122 -2.05954 D6 -0.00170 0.00199 0.00224 0.02770 0.02938 0.02768 D7 0.00075 -0.00007 -0.00020 -0.00106 -0.00128 -0.00053 D8 3.13973 0.00071 0.00101 0.00407 0.00503 -3.13842 D9 -3.14096 -0.00056 -0.00073 -0.00038 -0.00117 3.14105 D10 -0.00198 0.00021 0.00048 0.00475 0.00514 0.00316 D11 0.00079 0.00106 0.00092 0.01301 0.01386 0.01465 D12 -3.14090 0.00066 0.00047 0.01357 0.01394 -3.12696 D13 0.00223 -0.00135 -0.00159 -0.01997 -0.02160 -0.01937 D14 -3.14151 -0.00072 -0.00057 -0.01573 -0.01640 3.12528 Item Value Threshold Converged? Maximum Force 0.025364 0.000450 NO RMS Force 0.006997 0.000300 NO Maximum Displacement 0.056669 0.001800 NO RMS Displacement 0.023244 0.001200 NO Predicted change in Energy=-2.753107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050752 -0.045093 -0.033434 2 6 0 1.097818 -0.700392 -0.076925 3 6 0 1.093349 0.628448 -0.078705 4 1 0 -1.675707 -0.039379 0.877022 5 1 0 1.888314 -1.433256 -0.099563 6 1 0 1.885399 1.360249 -0.103076 7 1 0 -1.683808 -0.039699 -0.930810 8 8 0 -0.202262 -1.184712 -0.037247 9 8 0 -0.203482 1.112924 -0.036425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246700 0.000000 3 C 2.247860 1.328849 0.000000 4 H 1.104324 3.006558 3.004509 0.000000 5 H 3.251073 1.078187 2.209758 3.949538 0.000000 6 H 3.255889 2.206175 1.078643 3.949813 2.793509 7 H 1.098214 2.983803 2.980789 1.807850 3.923395 8 O 1.420804 1.387929 2.228873 2.078152 2.106220 9 O 1.434880 2.232294 1.385017 2.080777 3.295850 6 7 8 9 6 H 0.000000 7 H 3.922274 0.000000 8 O 3.292338 2.074727 0.000000 9 O 2.104527 2.078420 2.297637 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 -1.156428 0.005140 -0.008750 2 6 0 0.985280 -0.673603 -0.001378 3 6 0 0.995375 0.655206 -0.003063 4 1 0 -1.802698 0.017781 0.886630 5 1 0 1.768035 -1.415064 -0.005374 6 1 0 1.795729 1.378306 -0.008534 7 1 0 -1.767930 0.017354 -0.920885 8 8 0 -0.320589 -1.143684 0.007387 9 8 0 -0.296722 1.153829 0.008526 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8495151 8.6534292 4.5038643 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 177.5104838237 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999331 -0.000252 -0.000036 -0.036585 Ang= -4.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110066686 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 0.002151297 0.004992781 0.003835466 2 6 -0.001355185 0.001838024 -0.000292084 3 6 0.000561226 -0.001075189 0.000066407 4 1 0.001683584 -0.000450162 -0.002745741 5 1 -0.000210755 0.000034820 0.000027657 6 1 -0.000408589 0.000029267 0.000109715 7 1 -0.000469558 -0.000372209 -0.000845170 8 8 0.000273180 -0.007603508 0.000104839 9 8 -0.002225201 0.002606176 -0.000261088 ------------------------------------------------------------------- Cartesian Forces: Max 0.007603508 RMS 0.002216344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004195148 RMS 0.001446024 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.15D-03 DEPred=-2.75D-03 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.4270D+00 4.0346D-01 Trust test= 7.80D-01 RLast= 1.34D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01335 0.01626 0.02102 0.02338 0.07809 Eigenvalues --- 0.09891 0.12186 0.12309 0.16000 0.16048 Eigenvalues --- 0.21768 0.22711 0.24986 0.25937 0.29897 Eigenvalues --- 0.35871 0.36208 0.36960 0.42026 0.47153 Eigenvalues --- 0.56602 RFO step: Lambda=-1.99139631D-04 EMin= 1.33454649D-02 Quartic linear search produced a step of -0.09987. Iteration 1 RMS(Cart)= 0.00523744 RMS(Int)= 0.00002950 Iteration 2 RMS(Cart)= 0.00002529 RMS(Int)= 0.00001890 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08687 -0.00322 -0.00780 -0.00197 -0.00977 2.07710 R2 2.07532 0.00096 -0.00072 0.00457 0.00385 2.07917 R3 2.68493 0.00361 -0.00240 0.00885 0.00646 2.69139 R4 2.71153 -0.00084 -0.00079 -0.00098 -0.00177 2.70976 R5 2.51116 0.00068 -0.00015 0.00063 0.00047 2.51163 R6 2.03748 -0.00018 -0.00010 -0.00033 -0.00043 2.03705 R7 2.62281 -0.00005 -0.00266 0.00458 0.00193 2.62473 R8 2.03834 -0.00028 -0.00030 -0.00024 -0.00054 2.03780 R9 2.61730 0.00023 -0.00507 0.00908 0.00400 2.62130 A1 1.92563 0.00003 -0.00194 -0.00178 -0.00372 1.92191 A2 1.92231 -0.00117 0.00065 -0.00450 -0.00381 1.91851 A3 1.90891 -0.00047 0.00281 -0.00326 -0.00041 1.90849 A4 1.92409 -0.00135 -0.00353 -0.00055 -0.00409 1.92000 A5 1.91210 -0.00069 -0.00040 -0.00128 -0.00171 1.91039 A6 1.86993 0.00375 0.00242 0.01170 0.01416 1.88409 A7 2.32150 -0.00084 -0.00001 -0.00314 -0.00316 2.31834 A8 1.92393 0.00192 0.00061 0.00644 0.00704 1.93097 A9 2.03776 -0.00108 -0.00060 -0.00330 -0.00390 2.03385 A10 2.31312 -0.00026 -0.00014 0.00013 0.00000 2.31312 A11 1.93147 0.00113 0.00109 0.00158 0.00266 1.93413 A12 2.03859 -0.00087 -0.00095 -0.00171 -0.00266 2.03593 A13 1.85415 -0.00420 -0.00221 -0.01172 -0.01392 1.84023 A14 1.84486 -0.00260 -0.00187 -0.00800 -0.00988 1.83498 D1 -2.10067 -0.00095 -0.00265 -0.00309 -0.00571 -2.10638 D2 2.05351 0.00068 0.00159 0.00250 0.00411 2.05762 D3 -0.02599 0.00004 0.00265 -0.00261 0.00004 -0.02595 D4 2.11100 0.00040 0.00101 -0.00152 -0.00054 2.11047 D5 -2.05954 -0.00029 0.00012 -0.00655 -0.00642 -2.06596 D6 0.02768 -0.00010 -0.00293 -0.00109 -0.00399 0.02369 D7 -0.00053 0.00002 0.00013 0.00108 0.00121 0.00067 D8 -3.13842 -0.00004 -0.00050 0.00095 0.00044 -3.13798 D9 3.14105 -0.00007 0.00012 -0.00648 -0.00638 3.13467 D10 0.00316 -0.00013 -0.00051 -0.00660 -0.00714 -0.00398 D11 0.01465 0.00001 -0.00138 0.00550 0.00412 0.01876 D12 -3.12696 -0.00006 -0.00139 -0.00069 -0.00210 -3.12905 D13 -0.01937 0.00017 0.00216 0.00478 0.00692 -0.01245 D14 3.12528 0.00012 0.00164 0.00467 0.00628 3.13156 Item Value Threshold Converged? Maximum Force 0.004195 0.000450 NO RMS Force 0.001446 0.000300 NO Maximum Displacement 0.015349 0.001800 NO RMS Displacement 0.005246 0.001200 NO Predicted change in Energy=-1.225326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045453 -0.043777 -0.032242 2 6 0 1.094022 -0.700426 -0.079031 3 6 0 1.091086 0.628668 -0.078233 4 1 0 -1.667918 -0.037943 0.873652 5 1 0 1.885901 -1.431507 -0.100138 6 1 0 1.883828 1.359407 -0.099106 7 1 0 -1.682609 -0.041249 -0.929224 8 8 0 -0.203984 -1.192834 -0.035478 9 8 0 -0.206005 1.118752 -0.039363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.238466 0.000000 3 C 2.240334 1.329098 0.000000 4 H 1.099154 2.995796 2.993753 0.000000 5 H 3.243955 1.077960 2.208287 3.939532 0.000000 6 H 3.248705 2.206153 1.078357 3.938749 2.790915 7 H 1.100250 2.977754 2.977643 1.802938 3.918477 8 O 1.424224 1.388949 2.235376 2.074462 2.104463 9 O 1.433945 2.236303 1.387133 2.075748 3.299028 6 7 8 9 6 H 0.000000 7 H 3.920511 0.000000 8 O 3.298021 2.076358 0.000000 9 O 2.104492 2.077935 2.311591 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 -1.150258 0.008072 -0.007223 2 6 0 0.981562 -0.674617 -0.003768 3 6 0 0.994809 0.654413 -0.001719 4 1 0 -1.793983 0.020867 0.883615 5 1 0 1.764749 -1.415297 -0.006763 6 1 0 1.796671 1.375433 -0.003005 7 1 0 -1.765813 0.019010 -0.919102 8 8 0 -0.323018 -1.151172 0.008412 9 8 0 -0.296770 1.160270 0.006778 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8964847 8.5800117 4.4951917 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 177.3854323373 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000152 0.000638 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110194563 A.U. after 9 cycles NFock= 9 Conv=0.77D-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 -0.002129986 0.003576360 0.000234142 2 6 -0.000670764 0.000571744 0.000269193 3 6 0.000001709 -0.000467382 -0.000240493 4 1 0.000123472 -0.000404103 -0.000083062 5 1 0.000240398 0.000080487 0.000000670 6 1 -0.000020052 -0.000053728 -0.000077770 7 1 0.000436829 -0.000312955 0.000048472 8 8 0.001813145 -0.002070470 -0.000235796 9 8 0.000205249 -0.000919953 0.000084643 ------------------------------------------------------------------- Cartesian Forces: Max 0.003576360 RMS 0.001010744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002472423 RMS 0.000490585 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 Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.28D-04 DEPred=-1.23D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-02 DXNew= 1.4270D+00 1.0011D-01 Trust test= 1.04D+00 RLast= 3.34D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01364 0.01647 0.02106 0.02337 0.07751 Eigenvalues --- 0.09986 0.12123 0.12397 0.15942 0.16075 Eigenvalues --- 0.21747 0.22310 0.25196 0.27967 0.29743 Eigenvalues --- 0.32402 0.36203 0.36249 0.41442 0.43964 Eigenvalues --- 0.57729 RFO step: Lambda=-3.71090574D-05 EMin= 1.36364422D-02 Quartic linear search produced a step of 0.02808. Iteration 1 RMS(Cart)= 0.00312359 RMS(Int)= 0.00001092 Iteration 2 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07710 -0.00014 -0.00027 -0.00138 -0.00166 2.07544 R2 2.07917 -0.00029 0.00011 -0.00109 -0.00098 2.07819 R3 2.69139 0.00247 0.00018 0.00776 0.00795 2.69934 R4 2.70976 -0.00064 -0.00005 -0.00103 -0.00108 2.70868 R5 2.51163 -0.00058 0.00001 -0.00115 -0.00114 2.51049 R6 2.03705 0.00012 -0.00001 0.00034 0.00033 2.03738 R7 2.62473 -0.00031 0.00005 -0.00104 -0.00098 2.62375 R8 2.03780 -0.00005 -0.00002 -0.00012 -0.00014 2.03766 R9 2.62130 -0.00010 0.00011 -0.00033 -0.00022 2.62108 A1 1.92191 0.00018 -0.00010 0.00333 0.00321 1.92512 A2 1.91851 -0.00018 -0.00011 -0.00298 -0.00309 1.91542 A3 1.90849 0.00056 -0.00001 0.00361 0.00360 1.91210 A4 1.92000 -0.00025 -0.00011 -0.00354 -0.00365 1.91635 A5 1.91039 0.00026 -0.00005 0.00087 0.00082 1.91120 A6 1.88409 -0.00058 0.00040 -0.00133 -0.00094 1.88315 A7 2.31834 -0.00036 -0.00009 -0.00226 -0.00235 2.31599 A8 1.93097 0.00026 0.00020 0.00175 0.00194 1.93291 A9 2.03385 0.00009 -0.00011 0.00054 0.00043 2.03428 A10 2.31312 -0.00016 0.00000 -0.00011 -0.00011 2.31301 A11 1.93413 0.00026 0.00007 0.00028 0.00035 1.93447 A12 2.03593 -0.00010 -0.00007 -0.00018 -0.00025 2.03568 A13 1.84023 -0.00035 -0.00039 -0.00179 -0.00218 1.83805 A14 1.83498 0.00040 -0.00028 0.00105 0.00076 1.83574 D1 -2.10638 -0.00012 -0.00016 -0.00165 -0.00181 -2.10819 D2 2.05762 -0.00007 0.00012 -0.00158 -0.00146 2.05616 D3 -0.02595 0.00010 0.00000 0.00021 0.00021 -0.02574 D4 2.11047 -0.00025 -0.00002 0.00268 0.00265 2.11312 D5 -2.06596 0.00048 -0.00018 0.00954 0.00936 -2.05660 D6 0.02369 -0.00002 -0.00011 0.00498 0.00487 0.02856 D7 0.00067 -0.00004 0.00003 -0.00177 -0.00173 -0.00106 D8 -3.13798 0.00001 0.00001 0.00251 0.00253 -3.13545 D9 3.13467 0.00010 -0.00018 0.00500 0.00482 3.13949 D10 -0.00398 0.00015 -0.00020 0.00928 0.00908 0.00510 D11 0.01876 -0.00016 0.00012 -0.00570 -0.00559 0.01318 D12 -3.12905 -0.00004 -0.00006 -0.00017 -0.00022 -3.12927 D13 -0.01245 -0.00010 0.00019 -0.00875 -0.00855 -0.02101 D14 3.13156 -0.00006 0.00018 -0.00522 -0.00504 3.12652 Item Value Threshold Converged? Maximum Force 0.002472 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.009165 0.001800 NO RMS Displacement 0.003122 0.001200 NO Predicted change in Energy=-1.866035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046734 -0.041439 -0.031302 2 6 0 1.093209 -0.700390 -0.076918 3 6 0 1.090767 0.628098 -0.079813 4 1 0 -1.669769 -0.041208 0.873153 5 1 0 1.886588 -1.430083 -0.098652 6 1 0 1.883770 1.358343 -0.103956 7 1 0 -1.679671 -0.038884 -0.930633 8 8 0 -0.203674 -1.194538 -0.036269 9 8 0 -0.205616 1.119193 -0.034772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239565 0.000000 3 C 2.240434 1.328493 0.000000 4 H 1.098276 2.995196 2.996109 0.000000 5 H 3.246113 1.078136 2.206762 3.939677 0.000000 6 H 3.248465 2.205470 1.078283 3.942223 2.788433 7 H 1.099732 2.975782 2.973900 1.803815 3.917375 8 O 1.428431 1.388431 2.235951 2.075248 2.104416 9 O 1.433373 2.235979 1.387015 2.077162 3.298516 6 7 8 9 6 H 0.000000 7 H 3.915833 0.000000 8 O 3.298364 2.077015 0.000000 9 O 2.104165 2.077630 2.313733 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 -1.151349 0.006043 -0.007899 2 6 0 0.983463 -0.670853 -0.001480 3 6 0 0.992244 0.657608 -0.004079 4 1 0 -1.796237 0.011450 0.881089 5 1 0 1.770983 -1.407183 -0.004051 6 1 0 1.791702 1.381169 -0.008676 7 1 0 -1.762116 0.013970 -0.922401 8 8 0 -0.318128 -1.154095 0.007391 9 8 0 -0.300683 1.159571 0.009458 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8956654 8.5708434 4.4926435 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 177.3392019104 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000124 0.000149 -0.001782 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110215767 A.U. after 9 cycles NFock= 9 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 -0.000342024 0.001686247 -0.000265761 2 6 -0.000358878 -0.000266564 -0.000386702 3 6 0.000182202 0.000070213 0.000275492 4 1 -0.000121388 -0.000021801 0.000164195 5 1 0.000131466 0.000072181 -0.000057091 6 1 0.000023053 -0.000013806 0.000057655 7 1 0.000097940 -0.000207163 0.000028569 8 8 0.000810374 -0.000455049 0.000274676 9 8 -0.000422744 -0.000864257 -0.000091034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001686247 RMS 0.000451044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890013 RMS 0.000233442 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 2 3 4 5 6 DE= -2.12D-05 DEPred=-1.87D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 1.4270D+00 6.7214D-02 Trust test= 1.14D+00 RLast= 2.24D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01376 0.01959 0.02245 0.02347 0.07888 Eigenvalues --- 0.09077 0.10703 0.12780 0.15595 0.16048 Eigenvalues --- 0.21604 0.22179 0.24863 0.26775 0.29243 Eigenvalues --- 0.30590 0.36149 0.36258 0.40678 0.42746 Eigenvalues --- 0.57719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.25367805D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16028 -0.16028 Iteration 1 RMS(Cart)= 0.00331165 RMS(Int)= 0.00001376 Iteration 2 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07544 0.00020 -0.00027 -0.00023 -0.00050 2.07494 R2 2.07819 -0.00008 -0.00016 -0.00057 -0.00073 2.07747 R3 2.69934 0.00089 0.00127 0.00581 0.00708 2.70643 R4 2.70868 -0.00078 -0.00017 -0.00242 -0.00259 2.70609 R5 2.51049 -0.00001 -0.00018 -0.00034 -0.00053 2.50996 R6 2.03738 0.00005 0.00005 0.00025 0.00030 2.03768 R7 2.62375 -0.00026 -0.00016 -0.00127 -0.00143 2.62232 R8 2.03766 0.00001 -0.00002 -0.00004 -0.00007 2.03759 R9 2.62108 0.00015 -0.00004 0.00057 0.00053 2.62161 A1 1.92512 0.00002 0.00052 0.00189 0.00240 1.92752 A2 1.91542 0.00006 -0.00049 -0.00120 -0.00170 1.91372 A3 1.91210 0.00005 0.00058 0.00093 0.00151 1.91361 A4 1.91635 -0.00016 -0.00059 -0.00335 -0.00394 1.91241 A5 1.91120 0.00026 0.00013 0.00243 0.00256 1.91376 A6 1.88315 -0.00024 -0.00015 -0.00074 -0.00090 1.88225 A7 2.31599 -0.00011 -0.00038 -0.00191 -0.00228 2.31371 A8 1.93291 -0.00008 0.00031 0.00092 0.00121 1.93412 A9 2.03428 0.00019 0.00007 0.00098 0.00105 2.03533 A10 2.31301 -0.00002 -0.00002 0.00004 0.00002 2.31303 A11 1.93447 -0.00002 0.00006 -0.00001 0.00003 1.93450 A12 2.03568 0.00003 -0.00004 0.00001 -0.00003 2.03565 A13 1.83805 0.00005 -0.00035 -0.00113 -0.00149 1.83656 A14 1.83574 0.00029 0.00012 0.00094 0.00105 1.83679 D1 -2.10819 -0.00005 -0.00029 -0.00593 -0.00622 -2.11441 D2 2.05616 -0.00002 -0.00023 -0.00536 -0.00559 2.05057 D3 -0.02574 -0.00010 0.00003 -0.00593 -0.00590 -0.03164 D4 2.11312 -0.00007 0.00043 -0.00217 -0.00175 2.11137 D5 -2.05660 0.00016 0.00150 0.00227 0.00378 -2.05282 D6 0.02856 -0.00003 0.00078 -0.00082 -0.00004 0.02852 D7 -0.00106 0.00005 -0.00028 0.00223 0.00195 0.00089 D8 -3.13545 -0.00007 0.00041 -0.00470 -0.00430 -3.13976 D9 3.13949 -0.00010 0.00077 -0.00522 -0.00445 3.13504 D10 0.00510 -0.00022 0.00146 -0.01216 -0.01071 -0.00561 D11 0.01318 0.00019 -0.00090 0.01101 0.01012 0.02329 D12 -3.12927 0.00007 -0.00004 0.00489 0.00484 -3.12443 D13 -0.02101 0.00014 -0.00137 0.00777 0.00640 -0.01461 D14 3.12652 0.00004 -0.00081 0.00206 0.00124 3.12776 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.009548 0.001800 NO RMS Displacement 0.003311 0.001200 NO Predicted change in Energy=-9.530996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047759 -0.039177 -0.030778 2 6 0 1.092522 -0.700677 -0.079181 3 6 0 1.090684 0.627535 -0.077722 4 1 0 -1.671488 -0.038006 0.872876 5 1 0 1.887339 -1.428951 -0.103704 6 1 0 1.883922 1.357490 -0.101366 7 1 0 -1.677478 -0.042657 -0.931893 8 8 0 -0.202980 -1.195675 -0.031325 9 8 0 -0.205893 1.119210 -0.036071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240698 0.000000 3 C 2.240456 1.328214 0.000000 4 H 1.098012 2.997549 2.996026 0.000000 5 H 3.248321 1.078294 2.205554 3.943817 0.000000 6 H 3.248140 2.205188 1.078249 3.941763 2.786444 7 H 1.099348 2.972037 2.973463 1.804785 3.913518 8 O 1.432179 1.387674 2.236026 2.077088 2.104541 9 O 1.432002 2.236007 1.387296 2.076849 3.298382 6 7 8 9 6 H 0.000000 7 H 3.915834 0.000000 8 O 3.298290 2.077165 0.000000 9 O 2.104368 2.077979 2.314892 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 -1.152215 0.000199 -0.008784 2 6 0 0.987726 -0.664150 -0.004445 3 6 0 0.987617 0.664061 -0.001584 4 1 0 -1.798316 0.001262 0.879012 5 1 0 1.781939 -1.393474 -0.009906 6 1 0 1.782167 1.392965 -0.004616 7 1 0 -1.759237 -0.001475 -0.925347 8 8 0 -0.309224 -1.157442 0.010505 9 8 0 -0.308941 1.157449 0.008211 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8936949 8.5658503 4.4909744 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 177.3068913473 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000149 0.000124 -0.003456 Ang= 0.40 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110219854 A.U. after 9 cycles NFock= 9 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 0.000882840 -0.000164344 -0.000296691 2 6 -0.000040791 -0.000498952 0.000282695 3 6 0.000200699 0.000372560 -0.000446710 4 1 -0.000213686 -0.000039338 0.000129216 5 1 0.000009017 0.000040107 0.000076648 6 1 0.000007359 0.000022207 -0.000050652 7 1 -0.000135337 0.000136137 -0.000014348 8 8 -0.000270869 0.000674290 -0.000059396 9 8 -0.000439232 -0.000542666 0.000379239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882840 RMS 0.000326488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000531526 RMS 0.000174509 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 2 3 4 5 6 7 DE= -4.09D-06 DEPred=-9.53D-06 R= 4.29D-01 Trust test= 4.29D-01 RLast= 2.35D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.01261 0.01908 0.02326 0.03194 0.07882 Eigenvalues --- 0.09865 0.10389 0.13089 0.15418 0.16064 Eigenvalues --- 0.20902 0.21785 0.25074 0.26524 0.29396 Eigenvalues --- 0.30402 0.36095 0.36244 0.38535 0.45429 Eigenvalues --- 0.57858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.45891096D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61685 0.49853 -0.11538 Iteration 1 RMS(Cart)= 0.00164702 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07494 0.00023 0.00000 0.00069 0.00069 2.07564 R2 2.07747 0.00009 0.00017 0.00014 0.00031 2.07778 R3 2.70643 -0.00053 -0.00180 0.00033 -0.00147 2.70496 R4 2.70609 -0.00049 0.00087 -0.00175 -0.00088 2.70521 R5 2.50996 0.00025 0.00007 0.00038 0.00045 2.51041 R6 2.03768 -0.00002 -0.00008 0.00001 -0.00006 2.03762 R7 2.62232 -0.00006 0.00043 -0.00051 -0.00007 2.62225 R8 2.03759 0.00002 0.00001 0.00003 0.00003 2.03763 R9 2.62161 0.00011 -0.00023 0.00050 0.00027 2.62188 A1 1.92752 -0.00010 -0.00055 -0.00042 -0.00097 1.92655 A2 1.91372 -0.00008 0.00029 -0.00036 -0.00007 1.91366 A3 1.91361 0.00004 -0.00016 0.00003 -0.00014 1.91347 A4 1.91241 0.00019 0.00109 0.00012 0.00121 1.91362 A5 1.91376 -0.00010 -0.00089 0.00074 -0.00015 1.91361 A6 1.88225 0.00005 0.00024 -0.00010 0.00014 1.88239 A7 2.31371 0.00005 0.00060 -0.00043 0.00017 2.31389 A8 1.93412 -0.00018 -0.00024 -0.00023 -0.00047 1.93365 A9 2.03533 0.00012 -0.00035 0.00066 0.00031 2.03564 A10 2.31303 0.00013 -0.00002 0.00026 0.00024 2.31327 A11 1.93450 -0.00024 0.00003 -0.00045 -0.00042 1.93408 A12 2.03565 0.00011 -0.00002 0.00019 0.00018 2.03583 A13 1.83656 0.00021 0.00032 0.00021 0.00054 1.83709 A14 1.83679 0.00015 -0.00032 0.00046 0.00015 1.83694 D1 -2.11441 -0.00005 0.00217 -0.00255 -0.00038 -2.11479 D2 2.05057 0.00001 0.00197 -0.00188 0.00009 2.05066 D3 -0.03164 -0.00001 0.00228 -0.00278 -0.00050 -0.03214 D4 2.11137 0.00010 0.00098 0.00269 0.00367 2.11504 D5 -2.05282 -0.00006 -0.00037 0.00266 0.00229 -2.05053 D6 0.02852 0.00014 0.00058 0.00317 0.00375 0.03227 D7 0.00089 -0.00005 -0.00095 -0.00014 -0.00108 -0.00019 D8 -3.13976 0.00013 0.00194 0.00103 0.00298 -3.13678 D9 3.13504 0.00006 0.00226 -0.00047 0.00180 3.13683 D10 -0.00561 0.00024 0.00515 0.00070 0.00585 0.00024 D11 0.02329 -0.00014 -0.00452 0.00132 -0.00320 0.02010 D12 -3.12443 -0.00005 -0.00188 0.00105 -0.00083 -3.12526 D13 -0.01461 -0.00023 -0.00344 -0.00243 -0.00586 -0.02047 D14 3.12776 -0.00008 -0.00106 -0.00146 -0.00252 3.12525 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.005224 0.001800 NO RMS Displacement 0.001648 0.001200 NO Predicted change in Energy=-3.629695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047398 -0.039403 -0.030826 2 6 0 1.092720 -0.700849 -0.078188 3 6 0 1.090780 0.627603 -0.079081 4 1 0 -1.672359 -0.039617 0.872424 5 1 0 1.887421 -1.429221 -0.102105 6 1 0 1.883810 1.357775 -0.103842 7 1 0 -1.677063 -0.040716 -0.932184 8 8 0 -0.203036 -1.195243 -0.032054 9 8 0 -0.206005 1.118762 -0.033306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240504 0.000000 3 C 2.240320 1.328454 0.000000 4 H 1.098379 2.997758 2.997580 0.000000 5 H 3.248052 1.078262 2.205831 3.943696 0.000000 6 H 3.247987 2.205541 1.078267 3.943620 2.786999 7 H 1.099512 2.972673 2.972439 1.804614 3.914400 8 O 1.431404 1.387638 2.235831 2.076647 2.104677 9 O 1.431536 2.235997 1.387438 2.076628 3.298391 6 7 8 9 6 H 0.000000 7 H 3.914300 0.000000 8 O 3.298179 2.077480 0.000000 9 O 2.104621 2.077591 2.314007 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 -1.151899 -0.000382 -0.009441 2 6 0 0.988082 -0.663937 -0.003193 3 6 0 0.987472 0.664516 -0.003330 4 1 0 -1.799450 -0.000496 0.877754 5 1 0 1.782416 -1.393089 -0.007494 6 1 0 1.781592 1.393910 -0.007634 7 1 0 -1.758623 -0.000543 -0.926399 8 8 0 -0.308912 -1.157064 0.009936 9 8 0 -0.309571 1.156943 0.010009 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8935120 8.5697844 4.4920245 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 177.3244095972 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 0.000045 -0.000189 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110224030 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 0.000347220 0.000021270 -0.000026246 2 6 -0.000079607 -0.000128183 -0.000086791 3 6 0.000132436 0.000125804 -0.000059263 4 1 -0.000096366 -0.000004664 -0.000027220 5 1 0.000004476 0.000017120 0.000005762 6 1 -0.000011710 0.000011367 0.000007188 7 1 -0.000041318 0.000004413 -0.000033896 8 8 -0.000093618 0.000268668 0.000123186 9 8 -0.000161513 -0.000315796 0.000097279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347220 RMS 0.000126765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240253 RMS 0.000070123 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 2 3 4 5 6 7 8 DE= -4.18D-06 DEPred=-3.63D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 1.4270D+00 3.5433D-02 Trust test= 1.15D+00 RLast= 1.18D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00947 0.01815 0.02325 0.04016 0.08025 Eigenvalues --- 0.09836 0.10499 0.13441 0.15500 0.16067 Eigenvalues --- 0.21532 0.22136 0.24998 0.27329 0.29553 Eigenvalues --- 0.30146 0.33865 0.36254 0.36271 0.43598 Eigenvalues --- 0.58197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.63465132D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69325 -0.46430 -0.30249 0.07354 Iteration 1 RMS(Cart)= 0.00202073 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07564 0.00003 0.00049 -0.00025 0.00023 2.07587 R2 2.07778 0.00005 0.00012 0.00028 0.00040 2.07818 R3 2.70496 -0.00022 0.00002 -0.00016 -0.00014 2.70482 R4 2.70521 -0.00024 -0.00112 -0.00051 -0.00163 2.70358 R5 2.51041 0.00004 0.00028 -0.00007 0.00020 2.51062 R6 2.03762 -0.00001 0.00000 -0.00001 -0.00001 2.03761 R7 2.62225 -0.00003 -0.00030 0.00004 -0.00026 2.62199 R8 2.03763 0.00000 0.00002 -0.00005 -0.00003 2.03760 R9 2.62188 0.00002 0.00032 0.00005 0.00037 2.62225 A1 1.92655 -0.00005 -0.00036 -0.00044 -0.00080 1.92576 A2 1.91366 0.00001 -0.00021 0.00005 -0.00015 1.91350 A3 1.91347 0.00002 -0.00001 0.00058 0.00057 1.91404 A4 1.91362 0.00002 0.00021 -0.00032 -0.00011 1.91351 A5 1.91361 0.00001 0.00042 0.00023 0.00065 1.91426 A6 1.88239 -0.00001 -0.00004 -0.00010 -0.00015 1.88224 A7 2.31389 0.00001 -0.00023 -0.00022 -0.00045 2.31344 A8 1.93365 -0.00004 -0.00019 0.00020 0.00001 1.93366 A9 2.03564 0.00004 0.00042 0.00002 0.00044 2.03608 A10 2.31327 0.00008 0.00018 0.00040 0.00058 2.31384 A11 1.93408 -0.00013 -0.00031 -0.00047 -0.00079 1.93329 A12 2.03583 0.00005 0.00013 0.00007 0.00021 2.03603 A13 1.83709 0.00008 0.00019 -0.00012 0.00006 1.83715 A14 1.83694 0.00011 0.00029 0.00036 0.00064 1.83757 D1 -2.11479 -0.00007 -0.00155 -0.00403 -0.00559 -2.12037 D2 2.05066 -0.00003 -0.00111 -0.00332 -0.00444 2.04622 D3 -0.03214 -0.00005 -0.00171 -0.00336 -0.00507 -0.03721 D4 2.11504 0.00006 0.00195 0.00369 0.00563 2.12067 D5 -2.05053 0.00002 0.00177 0.00366 0.00543 -2.04510 D6 0.03227 0.00004 0.00223 0.00335 0.00558 0.03785 D7 -0.00019 0.00000 -0.00018 -0.00001 -0.00018 -0.00037 D8 -3.13678 0.00002 0.00089 0.00027 0.00116 -3.13562 D9 3.13683 -0.00002 -0.00013 -0.00032 -0.00045 3.13639 D10 0.00024 -0.00001 0.00094 -0.00004 0.00090 0.00114 D11 0.02010 0.00003 0.00051 0.00214 0.00265 0.02274 D12 -3.12526 0.00001 0.00055 0.00188 0.00243 -3.12283 D13 -0.02047 -0.00002 -0.00197 -0.00209 -0.00406 -0.02453 D14 3.12525 -0.00001 -0.00109 -0.00186 -0.00295 3.12229 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.006243 0.001800 NO RMS Displacement 0.002021 0.001200 NO Predicted change in Energy=-1.001899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047193 -0.039089 -0.030273 2 6 0 1.092654 -0.700968 -0.078320 3 6 0 1.091073 0.627592 -0.079570 4 1 0 -1.675168 -0.039879 0.871035 5 1 0 1.887436 -1.429201 -0.103520 6 1 0 1.883827 1.357988 -0.105838 7 1 0 -1.674751 -0.040552 -0.933356 8 8 0 -0.203001 -1.194960 -0.029319 9 8 0 -0.206007 1.118161 -0.030003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240388 0.000000 3 C 2.240329 1.328561 0.000000 4 H 1.098503 2.999859 3.000209 0.000000 5 H 3.248049 1.078256 2.205712 3.946152 0.000000 6 H 3.247832 2.205904 1.078252 3.946487 2.787192 7 H 1.099723 2.970820 2.970716 1.804391 3.912308 8 O 1.431328 1.387498 2.235811 2.076566 2.104828 9 O 1.430671 2.235640 1.387635 2.076381 3.298024 6 7 8 9 6 H 0.000000 7 H 3.912056 0.000000 8 O 3.298220 2.077496 0.000000 9 O 2.104917 2.077468 2.313123 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 -1.151732 -0.000224 -0.011007 2 6 0 0.988097 -0.663859 -0.003496 3 6 0 0.987637 0.664702 -0.004102 4 1 0 -1.803032 -0.000937 0.873593 5 1 0 1.782669 -1.392740 -0.008307 6 1 0 1.781404 1.394451 -0.009282 7 1 0 -1.755494 -0.000719 -0.930171 8 8 0 -0.308800 -1.156797 0.011397 9 8 0 -0.309894 1.156326 0.011828 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8926894 8.5740169 4.4930845 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 177.3408600979 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000171 -0.000063 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110226067 A.U. after 8 cycles NFock= 8 Conv=0.85D-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 0.000046289 -0.000230847 0.000028666 2 6 0.000016823 0.000030436 -0.000157568 3 6 -0.000058358 -0.000060240 -0.000008439 4 1 -0.000006081 0.000024658 -0.000084769 5 1 -0.000021454 -0.000022494 -0.000001734 6 1 -0.000019986 0.000009399 0.000017543 7 1 0.000026702 0.000021909 -0.000039787 8 8 -0.000038794 0.000108180 0.000175259 9 8 0.000054858 0.000118998 0.000070830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230847 RMS 0.000078853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120717 RMS 0.000041473 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -2.04D-06 DEPred=-1.00D-06 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 1.4270D+00 4.4078D-02 Trust test= 2.03D+00 RLast= 1.47D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.01755 0.02325 0.04052 0.08025 Eigenvalues --- 0.09756 0.11729 0.13564 0.15917 0.16064 Eigenvalues --- 0.21750 0.22132 0.25515 0.28136 0.29470 Eigenvalues --- 0.30691 0.36170 0.36254 0.42186 0.54611 Eigenvalues --- 0.59228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.87768814D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80973 0.10924 -0.57214 -0.39755 0.05073 Iteration 1 RMS(Cart)= 0.00596789 RMS(Int)= 0.00003258 Iteration 2 RMS(Cart)= 0.00003326 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07587 -0.00007 0.00074 -0.00057 0.00017 2.07604 R2 2.07818 0.00002 0.00041 0.00044 0.00084 2.07902 R3 2.70482 -0.00012 0.00059 -0.00001 0.00058 2.70540 R4 2.70358 0.00007 -0.00298 -0.00088 -0.00387 2.69971 R5 2.51062 -0.00002 0.00046 -0.00006 0.00041 2.51102 R6 2.03761 0.00000 0.00002 0.00000 0.00002 2.03763 R7 2.62199 -0.00003 -0.00072 -0.00023 -0.00095 2.62104 R8 2.03760 -0.00001 -0.00001 -0.00009 -0.00009 2.03751 R9 2.62225 -0.00004 0.00074 0.00011 0.00085 2.62311 A1 1.92576 0.00000 -0.00086 -0.00059 -0.00146 1.92430 A2 1.91350 0.00002 -0.00062 -0.00001 -0.00061 1.91289 A3 1.91404 -0.00003 0.00068 0.00048 0.00118 1.91522 A4 1.91351 0.00000 -0.00016 -0.00017 -0.00032 1.91319 A5 1.91426 -0.00002 0.00124 0.00031 0.00155 1.91582 A6 1.88224 0.00003 -0.00025 -0.00001 -0.00031 1.88193 A7 2.31344 0.00004 -0.00088 -0.00017 -0.00104 2.31240 A8 1.93366 -0.00001 -0.00010 0.00018 0.00005 1.93371 A9 2.03608 -0.00003 0.00098 -0.00001 0.00098 2.03706 A10 2.31384 0.00001 0.00069 0.00059 0.00129 2.31514 A11 1.93329 0.00003 -0.00103 -0.00043 -0.00149 1.93180 A12 2.03603 -0.00004 0.00033 -0.00016 0.00018 2.03621 A13 1.83715 0.00001 0.00014 -0.00029 -0.00020 1.83695 A14 1.83757 -0.00006 0.00098 0.00015 0.00107 1.83864 D1 -2.12037 -0.00006 -0.00694 -0.00941 -0.01634 -2.13671 D2 2.04622 -0.00007 -0.00537 -0.00857 -0.01395 2.03228 D3 -0.03721 -0.00006 -0.00662 -0.00883 -0.01545 -0.05266 D4 2.12067 0.00007 0.00719 0.00911 0.01630 2.13697 D5 -2.04510 0.00003 0.00734 0.00889 0.01624 -2.02886 D6 0.03785 0.00004 0.00770 0.00885 0.01656 0.05441 D7 -0.00037 0.00001 -0.00038 -0.00004 -0.00042 -0.00079 D8 -3.13562 0.00001 0.00206 0.00118 0.00323 -3.13239 D9 3.13639 -0.00004 -0.00050 -0.00120 -0.00171 3.13468 D10 0.00114 -0.00004 0.00193 0.00002 0.00193 0.00308 D11 0.02274 0.00006 0.00300 0.00555 0.00853 0.03128 D12 -3.12283 0.00002 0.00289 0.00458 0.00746 -3.11537 D13 -0.02453 0.00000 -0.00602 -0.00558 -0.01161 -0.03614 D14 3.12229 0.00000 -0.00402 -0.00458 -0.00861 3.11368 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.018246 0.001800 NO RMS Displacement 0.005968 0.001200 NO Predicted change in Energy=-2.910688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046680 -0.038187 -0.028653 2 6 0 1.092385 -0.701340 -0.078860 3 6 0 1.091458 0.627435 -0.080891 4 1 0 -1.682981 -0.040341 0.866906 5 1 0 1.887418 -1.429170 -0.107963 6 1 0 1.883455 1.358411 -0.111521 7 1 0 -1.667467 -0.040085 -0.936943 8 8 0 -0.202665 -1.194540 -0.020892 9 8 0 -0.206054 1.116909 -0.020347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240065 0.000000 3 C 2.239959 1.328776 0.000000 4 H 1.098594 3.005670 3.006952 0.000000 5 H 3.248086 1.078268 2.205427 3.953096 0.000000 6 H 3.247006 2.206679 1.078204 3.953896 2.787586 7 H 1.100169 2.964852 2.964806 1.803916 3.905634 8 O 1.431634 1.386997 2.235609 2.076463 2.105013 9 O 1.428625 2.235038 1.388088 2.075515 3.297396 6 7 8 9 6 H 0.000000 7 H 3.904634 0.000000 8 O 3.298131 2.077875 0.000000 9 O 2.105394 2.077141 2.311452 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 -1.151273 -0.002005 -0.015710 2 6 0 0.989411 -0.661734 -0.004617 3 6 0 0.986415 0.667038 -0.006235 4 1 0 -1.813053 -0.005509 0.861185 5 1 0 1.786117 -1.388287 -0.011092 6 1 0 1.777793 1.399285 -0.013840 7 1 0 -1.745686 -0.004549 -0.941473 8 8 0 -0.305978 -1.157017 0.015931 9 8 0 -0.313083 1.154424 0.017143 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8925853 8.5814520 4.4955804 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 177.3771934344 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000022 0.000506 -0.001172 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110229575 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 -0.000517499 -0.000967555 0.000177191 2 6 0.000288833 0.000385008 -0.000319344 3 6 -0.000372480 -0.000351063 0.000091499 4 1 0.000142543 0.000075545 -0.000183369 5 1 -0.000078691 -0.000091272 -0.000017347 6 1 -0.000010759 0.000000008 0.000037139 7 1 0.000158720 0.000044041 -0.000090698 8 8 -0.000167438 -0.000099700 0.000285422 9 8 0.000556770 0.001004989 0.000019508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004989 RMS 0.000354364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826439 RMS 0.000180713 Search for a local minimum. Step number 10 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -3.51D-06 DEPred=-2.91D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 1.4270D+00 1.3042D-01 Trust test= 1.20D+00 RLast= 4.35D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.01750 0.02325 0.03790 0.08028 Eigenvalues --- 0.09633 0.12062 0.13407 0.15969 0.16080 Eigenvalues --- 0.21644 0.22712 0.25559 0.28119 0.29460 Eigenvalues --- 0.30825 0.36190 0.36261 0.41112 0.58275 Eigenvalues --- 0.88107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.55525745D-06. DidBck=T Rises=F RFO-DIIS coefs: -2.52666 8.85295 -3.49682 -1.01267 -0.81680 Iteration 1 RMS(Cart)= 0.00440285 RMS(Int)= 0.00003779 Iteration 2 RMS(Cart)= 0.00001772 RMS(Int)= 0.00003500 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07604 -0.00023 0.00150 -0.00134 0.00016 2.07620 R2 2.07902 -0.00001 -0.00087 0.00052 -0.00035 2.07867 R3 2.70540 -0.00011 0.00030 -0.00018 0.00010 2.70550 R4 2.69971 0.00083 0.00121 -0.00183 -0.00063 2.69908 R5 2.51102 -0.00013 0.00005 -0.00001 0.00005 2.51108 R6 2.03763 0.00000 -0.00001 0.00000 0.00000 2.03763 R7 2.62104 0.00012 0.00065 -0.00116 -0.00051 2.62054 R8 2.03751 -0.00001 0.00018 -0.00023 -0.00005 2.03746 R9 2.62311 -0.00014 -0.00010 -0.00008 -0.00018 2.62293 A1 1.92430 0.00010 0.00109 -0.00153 -0.00045 1.92385 A2 1.91289 0.00005 -0.00016 0.00016 0.00002 1.91291 A3 1.91522 -0.00011 -0.00011 0.00017 0.00008 1.91530 A4 1.91319 -0.00004 -0.00048 0.00054 0.00009 1.91327 A5 1.91582 -0.00009 -0.00019 0.00031 0.00013 1.91595 A6 1.88193 0.00009 -0.00015 0.00040 0.00015 1.88208 A7 2.31240 0.00008 -0.00029 0.00015 -0.00013 2.31227 A8 1.93371 0.00008 0.00000 -0.00001 -0.00005 1.93366 A9 2.03706 -0.00016 0.00031 -0.00014 0.00019 2.03725 A10 2.31514 -0.00013 -0.00105 0.00103 -0.00001 2.31513 A11 1.93180 0.00027 0.00031 -0.00020 0.00006 1.93185 A12 2.03621 -0.00014 0.00078 -0.00083 -0.00003 2.03618 A13 1.83695 -0.00010 0.00081 -0.00046 0.00025 1.83720 A14 1.83864 -0.00035 0.00076 -0.00038 0.00027 1.83891 D1 -2.13671 -0.00004 0.02208 -0.01087 0.01123 -2.12549 D2 2.03228 -0.00016 0.02116 -0.00943 0.01172 2.04400 D3 -0.05266 -0.00008 0.02175 -0.01034 0.01142 -0.04124 D4 2.13697 0.00007 -0.02219 0.01058 -0.01163 2.12535 D5 -2.02886 0.00007 -0.02106 0.00898 -0.01205 -2.04091 D6 0.05441 0.00002 -0.02184 0.01005 -0.01178 0.04263 D7 -0.00079 0.00003 0.00011 0.00003 0.00014 -0.00065 D8 -3.13239 -0.00002 -0.00327 0.00135 -0.00195 -3.13433 D9 3.13468 -0.00006 0.00331 -0.00184 0.00145 3.13613 D10 0.00308 -0.00011 -0.00007 -0.00052 -0.00063 0.00245 D11 0.03128 0.00013 -0.01358 0.00679 -0.00681 0.02447 D12 -3.11537 0.00005 -0.01094 0.00525 -0.00572 -3.12110 D13 -0.03614 0.00006 0.01383 -0.00602 0.00780 -0.02834 D14 3.11368 0.00002 0.01106 -0.00495 0.00608 3.11977 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.012913 0.001800 NO RMS Displacement 0.004403 0.001200 NO Predicted change in Energy=-1.359112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046641 -0.038073 -0.029946 2 6 0 1.092452 -0.701436 -0.078319 3 6 0 1.091484 0.627366 -0.080105 4 1 0 -1.677448 -0.040108 0.869596 5 1 0 1.887713 -1.429131 -0.104387 6 1 0 1.883553 1.358352 -0.107541 7 1 0 -1.673331 -0.040167 -0.933949 8 8 0 -0.202644 -1.194531 -0.027331 9 8 0 -0.206268 1.116819 -0.027181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240114 0.000000 3 C 2.239845 1.328804 0.000000 4 H 1.098679 3.001373 3.002405 0.000000 5 H 3.248233 1.078267 2.205392 3.948215 0.000000 6 H 3.246854 2.206677 1.078178 3.948572 2.787489 7 H 1.099985 2.969669 2.969656 1.803550 3.911321 8 O 1.431689 1.386728 2.235366 2.076588 2.104891 9 O 1.428289 2.235025 1.387993 2.075346 3.297359 6 7 8 9 6 H 0.000000 7 H 3.910273 0.000000 8 O 3.297858 2.077843 0.000000 9 O 2.105266 2.076806 2.311353 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 -1.151272 -0.003403 -0.012299 2 6 0 0.990286 -0.660490 -0.003618 3 6 0 0.985469 0.668304 -0.004906 4 1 0 -1.805937 -0.007706 0.870022 5 1 0 1.788092 -1.385846 -0.008659 6 1 0 1.775841 1.401614 -0.010829 7 1 0 -1.753514 -0.006902 -0.932766 8 8 0 -0.304258 -1.157391 0.012468 9 8 0 -0.314665 1.153938 0.013429 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8936798 8.5827903 4.4957559 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 177.3881227758 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000380 -0.000671 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110223453 A.U. after 8 cycles NFock= 8 Conv=0.95D-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 -0.000644791 -0.001074807 0.000139386 2 6 0.000405168 0.000515272 -0.000257266 3 6 -0.000268816 -0.000390256 0.000072248 4 1 0.000110900 0.000055999 -0.000088596 5 1 -0.000084956 -0.000099116 -0.000014176 6 1 0.000000834 0.000012948 0.000027211 7 1 0.000167514 0.000033559 -0.000102243 8 8 -0.000311605 -0.000199845 0.000221065 9 8 0.000625752 0.001146245 0.000002371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146245 RMS 0.000398537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023600 RMS 0.000204944 Search for a local minimum. Step number 11 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= 6.12D-06 DEPred=-1.36D-05 R=-4.50D-01 Trust test=-4.50D-01 RLast= 3.16D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- -0.00191 0.01739 0.02324 0.02937 0.06494 Eigenvalues --- 0.08018 0.09619 0.13003 0.14464 0.15920 Eigenvalues --- 0.18386 0.20977 0.22909 0.25387 0.27394 Eigenvalues --- 0.29566 0.31353 0.36156 0.36270 0.37074 Eigenvalues --- 0.58583 Use linear search instead of GDIIS. RFO step: Lambda=-1.91447000D-03 EMin=-1.90977614D-03 I= 1 Eig= -1.91D-03 Dot1= -5.67D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.67D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.87D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07571715 RMS(Int)= 0.00928040 Iteration 2 RMS(Cart)= 0.00899521 RMS(Int)= 0.00258184 Iteration 3 RMS(Cart)= 0.00005970 RMS(Int)= 0.00258122 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00258122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07620 -0.00014 0.00000 -0.01451 -0.01451 2.06169 R2 2.07867 -0.00001 0.00000 0.00931 0.00931 2.08798 R3 2.70550 -0.00011 0.00000 -0.00576 -0.00704 2.69846 R4 2.69908 0.00102 0.00000 -0.02804 -0.02902 2.67006 R5 2.51108 -0.00016 0.00000 0.00380 0.00520 2.51627 R6 2.03763 0.00000 0.00000 -0.00003 -0.00003 2.03760 R7 2.62054 0.00030 0.00000 -0.01657 -0.01618 2.60436 R8 2.03746 0.00001 0.00000 -0.00177 -0.00177 2.03569 R9 2.62293 -0.00007 0.00000 -0.00214 -0.00156 2.62137 A1 1.92385 0.00012 0.00000 -0.01346 -0.01358 1.91027 A2 1.91291 0.00004 0.00000 0.00346 0.00573 1.91863 A3 1.91530 -0.00008 0.00000 -0.00035 0.00147 1.91677 A4 1.91327 -0.00005 0.00000 0.00465 0.00626 1.91954 A5 1.91595 -0.00009 0.00000 0.00546 0.00751 1.92346 A6 1.88208 0.00006 0.00000 0.00061 -0.00712 1.87497 A7 2.31227 0.00007 0.00000 -0.00117 0.00012 2.31239 A8 1.93366 0.00013 0.00000 -0.00669 -0.01015 1.92351 A9 2.03725 -0.00020 0.00000 0.00767 0.00889 2.04613 A10 2.31513 -0.00011 0.00000 0.00426 0.00563 2.32076 A11 1.93185 0.00024 0.00000 -0.00288 -0.00598 1.92587 A12 2.03618 -0.00013 0.00000 -0.00157 -0.00020 2.03598 A13 1.83720 -0.00011 0.00000 -0.00001 -0.00836 1.82884 A14 1.83891 -0.00032 0.00000 -0.00233 -0.00996 1.82896 D1 -2.12549 -0.00002 0.00000 -0.22909 -0.22822 -2.35371 D2 2.04400 -0.00016 0.00000 -0.21758 -0.21902 1.82498 D3 -0.04124 -0.00006 0.00000 -0.22718 -0.22742 -0.26866 D4 2.12535 0.00004 0.00000 0.22247 0.22091 2.34626 D5 -2.04091 0.00008 0.00000 0.20904 0.20979 -1.83112 D6 0.04263 0.00001 0.00000 0.21814 0.21739 0.26002 D7 -0.00065 0.00002 0.00000 0.00271 0.00246 0.00180 D8 -3.13433 -0.00002 0.00000 0.03384 0.03323 -3.10111 D9 3.13613 -0.00005 0.00000 -0.04728 -0.04703 3.08909 D10 0.00245 -0.00009 0.00000 -0.01615 -0.01626 -0.01381 D11 0.02447 0.00009 0.00000 0.15232 0.15098 0.17545 D12 -3.12110 0.00004 0.00000 0.11103 0.10992 -3.01117 D13 -0.02834 0.00005 0.00000 -0.12787 -0.12740 -0.15574 D14 3.11977 0.00002 0.00000 -0.10228 -0.10224 3.01753 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.246254 0.001800 NO RMS Displacement 0.082557 0.001200 NO Predicted change in Energy=-3.731076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033827 -0.035242 -0.005614 2 6 0 1.083924 -0.705951 -0.095764 3 6 0 1.082143 0.625595 -0.091377 4 1 0 -1.766277 -0.032550 0.802960 5 1 0 1.875923 -1.432946 -0.178495 6 1 0 1.865214 1.361166 -0.170009 7 1 0 -1.558970 -0.042108 -0.977731 8 8 0 -0.193156 -1.184401 0.102980 9 8 0 -0.206104 1.105528 0.093887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.223251 0.000000 3 C 2.218421 1.331554 0.000000 4 H 1.091000 3.063466 3.057204 0.000000 5 H 3.232663 1.078253 2.208000 4.023678 0.000000 6 H 3.222021 2.211086 1.077241 4.009594 2.794146 7 H 1.104914 2.864165 2.864774 1.792743 3.791002 8 O 1.427965 1.378168 2.222667 2.071579 2.102877 9 O 1.412934 2.231949 1.387170 2.057218 3.294371 6 7 8 9 6 H 0.000000 7 H 3.787694 0.000000 8 O 3.285015 2.082839 0.000000 9 O 2.103651 2.072603 2.289983 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 -1.135515 -0.057058 -0.076232 2 6 0 1.016424 -0.613810 -0.031152 3 6 0 0.943308 0.715717 -0.024201 4 1 0 -1.917468 -0.097688 0.683492 5 1 0 1.849768 -1.297240 -0.064169 6 1 0 1.689437 1.492269 -0.050750 7 1 0 -1.596041 -0.086516 -1.080165 8 8 0 -0.243425 -1.160506 0.083961 9 8 0 -0.377950 1.125516 0.078676 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9863483 8.6378508 4.5592241 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 178.1797542832 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999651 -0.000071 0.007032 -0.025452 Ang= -3.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110158414 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0086 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 -0.005407908 -0.004078535 -0.001570319 2 6 0.004745386 0.005656216 0.000314546 3 6 0.002483772 -0.001453705 -0.001418023 4 1 -0.001111279 -0.000882631 0.002869145 5 1 -0.000040344 -0.000165856 0.000068740 6 1 0.000732414 0.000205165 -0.000422329 7 1 0.001980381 -0.000484633 -0.001001474 8 8 -0.006629235 -0.005878385 0.000030599 9 8 0.003246812 0.007082363 0.001129115 ------------------------------------------------------------------- Cartesian Forces: Max 0.007082363 RMS 0.003161841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008369637 RMS 0.002094930 Search for a local minimum. Step number 12 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 11 12 10 ITU= 0 -1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56313. Iteration 1 RMS(Cart)= 0.04439907 RMS(Int)= 0.00155474 Iteration 2 RMS(Cart)= 0.00179155 RMS(Int)= 0.00057294 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00057294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06169 0.00287 0.00808 0.00000 0.00808 2.06977 R2 2.08798 -0.00006 -0.00505 0.00000 -0.00505 2.08294 R3 2.69846 0.00062 0.00390 0.00000 0.00418 2.70265 R4 2.67006 0.00837 0.01670 0.00000 0.01692 2.68698 R5 2.51627 -0.00083 -0.00296 0.00000 -0.00327 2.51301 R6 2.03760 0.00008 0.00002 0.00000 0.00002 2.03762 R7 2.60436 0.00727 0.00940 0.00000 0.00931 2.61367 R8 2.03569 0.00070 0.00102 0.00000 0.00102 2.03672 R9 2.62137 0.00204 0.00098 0.00000 0.00084 2.62221 A1 1.91027 0.00165 0.00790 0.00000 0.00793 1.91820 A2 1.91863 -0.00104 -0.00323 0.00000 -0.00371 1.91492 A3 1.91677 0.00092 -0.00087 0.00000 -0.00124 1.91553 A4 1.91954 -0.00112 -0.00357 0.00000 -0.00396 1.91558 A5 1.92346 -0.00071 -0.00431 0.00000 -0.00480 1.91867 A6 1.87497 0.00025 0.00392 0.00000 0.00563 1.88060 A7 2.31239 -0.00106 0.00000 0.00000 -0.00028 2.31212 A8 1.92351 0.00247 0.00574 0.00000 0.00652 1.93003 A9 2.04613 -0.00138 -0.00511 0.00000 -0.00538 2.04075 A10 2.32076 -0.00023 -0.00317 0.00000 -0.00347 2.31729 A11 1.92587 -0.00031 0.00334 0.00000 0.00402 1.92989 A12 2.03598 0.00054 0.00013 0.00000 -0.00017 2.03581 A13 1.82884 -0.00202 0.00457 0.00000 0.00643 1.83527 A14 1.82896 -0.00029 0.00546 0.00000 0.00715 1.83611 D1 -2.35371 0.00015 0.12220 0.00000 0.12203 -2.23168 D2 1.82498 -0.00052 0.11673 0.00000 0.11708 1.94206 D3 -0.26866 0.00083 0.12163 0.00000 0.12177 -0.14689 D4 2.34626 -0.00046 -0.11785 0.00000 -0.11752 2.22874 D5 -1.83112 0.00172 -0.11135 0.00000 -0.11153 -1.94265 D6 0.26002 0.00012 -0.11579 0.00000 -0.11568 0.14434 D7 0.00180 -0.00008 -0.00146 0.00000 -0.00140 0.00040 D8 -3.10111 0.00010 -0.01762 0.00000 -0.01748 -3.11859 D9 3.08909 0.00055 0.02567 0.00000 0.02563 3.11472 D10 -0.01381 0.00073 0.00951 0.00000 0.00955 -0.00427 D11 0.17545 -0.00054 -0.08119 0.00000 -0.08091 0.09454 D12 -3.01117 -0.00003 -0.05868 0.00000 -0.05844 -3.06961 D13 -0.15574 -0.00019 0.06735 0.00000 0.06727 -0.08846 D14 3.01753 -0.00003 0.05415 0.00000 0.05417 3.07169 Item Value Threshold Converged? Maximum Force 0.008370 0.000450 NO RMS Force 0.002095 0.000300 NO Maximum Displacement 0.131756 0.001800 NO RMS Displacement 0.044225 0.001200 NO Predicted change in Energy=-7.864636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041841 -0.036864 -0.018579 2 6 0 1.089767 -0.703321 -0.086363 3 6 0 1.088274 0.626504 -0.085506 4 1 0 -1.721451 -0.036734 0.840351 5 1 0 1.884181 -1.430504 -0.138877 6 1 0 1.876907 1.359314 -0.137127 7 1 0 -1.621742 -0.040837 -0.955935 8 8 0 -0.198928 -1.191084 0.033258 9 8 0 -0.206297 1.112617 0.029616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234392 0.000000 3 C 2.232023 1.329826 0.000000 4 H 1.095277 3.034153 3.031774 0.000000 5 H 3.243194 1.078261 2.206264 3.987740 0.000000 6 H 3.237662 2.208309 1.077783 3.981532 2.789829 7 H 1.102242 2.923579 2.923556 1.799056 3.858789 8 O 1.430179 1.383097 2.230386 2.074126 2.103877 9 O 1.421887 2.234024 1.387615 2.067364 3.296355 6 7 8 9 6 H 0.000000 7 H 3.856347 0.000000 8 O 3.292818 2.079896 0.000000 9 O 2.104377 2.074910 2.303716 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 -1.145896 -0.025711 -0.042182 2 6 0 1.001878 -0.641264 -0.016274 3 6 0 0.968707 0.688147 -0.014152 4 1 0 -1.862617 -0.043470 0.785844 5 1 0 1.814915 -1.349284 -0.034324 6 1 0 1.741191 1.439567 -0.030102 7 1 0 -1.683541 -0.041518 -1.004276 8 8 0 -0.278874 -1.159711 0.045735 9 8 0 -0.340887 1.143170 0.044078 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9282561 8.6068275 4.5179335 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 177.6946830599 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000033 0.002875 -0.011193 Ang= 1.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.000083 -0.003794 0.014933 Ang= 1.77 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110252961 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0087 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 -0.002886219 -0.002234357 -0.000689901 2 6 0.002110294 0.002641941 -0.000035984 3 6 0.000893351 -0.000825306 -0.000567458 4 1 -0.000397145 -0.000358481 0.001074197 5 1 -0.000090637 -0.000135943 0.000016271 6 1 0.000304092 0.000091387 -0.000140886 7 1 0.000794669 -0.000186112 -0.000518641 8 8 -0.002615899 -0.002513375 0.000275070 9 8 0.001887495 0.003520245 0.000587332 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520245 RMS 0.001479396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004160089 RMS 0.000951054 Search for a local minimum. Step number 13 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 11 12 10 13 ITU= 0 0 -1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.01750 0.02326 0.03705 0.07965 Eigenvalues --- 0.09353 0.10681 0.13322 0.15706 0.15831 Eigenvalues --- 0.20537 0.21558 0.22438 0.26059 0.30898 Eigenvalues --- 0.31183 0.36220 0.36279 0.37388 0.59155 Eigenvalues --- 1.21099 RFO step: Lambda=-5.99366908D-05 EMin= 2.80786047D-04 Quartic linear search produced a step of 0.00089. Iteration 1 RMS(Cart)= 0.03880059 RMS(Int)= 0.00125707 Iteration 2 RMS(Cart)= 0.00139230 RMS(Int)= 0.00056223 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00056223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06977 0.00109 -0.00001 -0.00624 -0.00624 2.06353 R2 2.08294 0.00002 0.00000 0.00415 0.00415 2.08709 R3 2.70265 0.00036 0.00000 0.00268 0.00240 2.70505 R4 2.68698 0.00416 -0.00001 -0.00904 -0.00928 2.67770 R5 2.51301 -0.00050 0.00000 0.00105 0.00136 2.51437 R6 2.03762 0.00002 0.00000 0.00012 0.00012 2.03774 R7 2.61367 0.00310 -0.00001 -0.00467 -0.00458 2.60910 R8 2.03672 0.00029 0.00000 -0.00058 -0.00058 2.03613 R9 2.62221 0.00075 0.00000 0.00122 0.00134 2.62355 A1 1.91820 0.00064 -0.00001 -0.00074 -0.00077 1.91743 A2 1.91492 -0.00036 0.00000 0.00070 0.00118 1.91610 A3 1.91553 0.00037 0.00000 0.00111 0.00152 1.91705 A4 1.91558 -0.00039 0.00000 0.00034 0.00071 1.91628 A5 1.91867 -0.00018 0.00000 0.00140 0.00184 1.92051 A6 1.88060 -0.00010 0.00000 -0.00283 -0.00452 1.87607 A7 2.31212 -0.00038 0.00000 -0.00074 -0.00046 2.31166 A8 1.93003 0.00109 0.00000 -0.00233 -0.00306 1.92697 A9 2.04075 -0.00071 0.00000 0.00262 0.00290 2.04365 A10 2.31729 -0.00014 0.00000 0.00174 0.00204 2.31933 A11 1.92989 -0.00002 0.00000 -0.00155 -0.00224 1.92765 A12 2.03581 0.00016 0.00000 -0.00048 -0.00018 2.03563 A13 1.83527 -0.00080 0.00000 -0.00605 -0.00783 1.82744 A14 1.83611 -0.00018 0.00000 -0.00557 -0.00728 1.82882 D1 -2.23168 -0.00006 -0.00008 -0.10476 -0.10464 -2.33631 D2 1.94206 -0.00038 -0.00008 -0.10451 -0.10488 1.83718 D3 -0.14689 0.00011 -0.00008 -0.10470 -0.10481 -0.25170 D4 2.22874 -0.00016 0.00008 0.10194 0.10171 2.33044 D5 -1.94265 0.00076 0.00008 0.10264 0.10290 -1.83975 D6 0.14434 0.00013 0.00008 0.10215 0.10210 0.24644 D7 0.00040 -0.00003 0.00000 0.00064 0.00059 0.00099 D8 -3.11859 0.00007 0.00001 0.01702 0.01688 -3.10171 D9 3.11472 0.00014 -0.00002 -0.02047 -0.02046 3.09426 D10 -0.00427 0.00023 -0.00001 -0.00409 -0.00417 -0.00844 D11 0.09454 -0.00009 0.00006 0.06759 0.06737 0.16191 D12 -3.06961 0.00005 0.00004 0.05009 0.04988 -3.01973 D13 -0.08846 -0.00016 -0.00005 -0.06205 -0.06201 -0.15047 D14 3.07169 -0.00008 -0.00004 -0.04864 -0.04869 3.02300 Item Value Threshold Converged? Maximum Force 0.004160 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.113621 0.001800 NO RMS Displacement 0.039002 0.001200 NO Predicted change in Energy=-2.103138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037059 -0.035154 -0.006825 2 6 0 1.084857 -0.704896 -0.093817 3 6 0 1.083171 0.625649 -0.091609 4 1 0 -1.761952 -0.034817 0.809837 5 1 0 1.877684 -1.431552 -0.172465 6 1 0 1.867867 1.360066 -0.168004 7 1 0 -1.564828 -0.040640 -0.976989 8 8 0 -0.194822 -1.188257 0.093384 9 8 0 -0.206049 1.108692 0.087327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.226803 0.000000 3 C 2.222436 1.330547 0.000000 4 H 1.091973 3.061032 3.056721 0.000000 5 H 3.236215 1.078327 2.206777 4.020290 0.000000 6 H 3.226641 2.209678 1.077475 4.009670 2.791639 7 H 1.104441 2.870898 2.870494 1.797676 3.799050 8 O 1.431451 1.380674 2.226599 2.073554 2.103604 9 O 1.416978 2.233462 1.388322 2.061666 3.295797 6 7 8 9 6 H 0.000000 7 H 3.794710 0.000000 8 O 3.288915 2.083180 0.000000 9 O 2.104640 2.073647 2.296985 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 -1.138957 -0.048367 -0.072165 2 6 0 1.012610 -0.620619 -0.028150 3 6 0 0.950090 0.708452 -0.023891 4 1 0 -1.912374 -0.084603 0.697847 5 1 0 1.841113 -1.310147 -0.058532 6 1 0 1.703690 1.478094 -0.050158 7 1 0 -1.604724 -0.073504 -1.073274 8 8 0 -0.252831 -1.162450 0.078342 9 8 0 -0.368439 1.131622 0.075327 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9642447 8.6095248 4.5433858 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 177.9257940545 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.000151 0.003412 -0.011004 Ang= -1.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110289909 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0087 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 -0.003084954 -0.003942584 -0.001382413 2 6 0.003367004 0.003684875 0.000154860 3 6 0.001482211 -0.000469872 -0.000918302 4 1 -0.000889285 -0.000608284 0.002034973 5 1 -0.000042369 -0.000117306 0.000014103 6 1 0.000587328 0.000138060 -0.000320430 7 1 0.001457763 -0.000428285 -0.000505124 8 8 -0.005515307 -0.003006642 0.000043537 9 8 0.002637608 0.004750039 0.000878796 ------------------------------------------------------------------- Cartesian Forces: Max 0.005515307 RMS 0.002221716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006018611 RMS 0.001486011 Search for a local minimum. Step number 14 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 6 7 8 9 11 12 10 13 14 DE= -3.69D-05 DEPred=-2.10D-05 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 7.1352D-01 8.4106D-01 Trust test= 1.76D+00 RLast= 2.80D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 -1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.01759 0.02327 0.03679 0.07854 Eigenvalues --- 0.08811 0.09698 0.13163 0.15565 0.15827 Eigenvalues --- 0.20469 0.22013 0.22373 0.26411 0.30699 Eigenvalues --- 0.31704 0.36215 0.36277 0.38065 0.57488 Eigenvalues --- 0.63822 RFO step: Lambda=-2.13720745D-04 EMin= 6.20589560D-04 Quartic linear search produced a step of -0.07193. Iteration 1 RMS(Cart)= 0.02994382 RMS(Int)= 0.00075448 Iteration 2 RMS(Cart)= 0.00083836 RMS(Int)= 0.00024576 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00024576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06353 0.00211 0.00045 -0.00029 0.00016 2.06369 R2 2.08709 -0.00025 -0.00030 0.00143 0.00114 2.08823 R3 2.70505 -0.00084 -0.00017 0.00862 0.00836 2.71342 R4 2.67770 0.00602 0.00067 0.00542 0.00597 2.68367 R5 2.51437 -0.00037 -0.00010 -0.00131 -0.00128 2.51309 R6 2.03774 0.00005 -0.00001 0.00035 0.00034 2.03809 R7 2.60910 0.00520 0.00033 0.00655 0.00695 2.61605 R8 2.03613 0.00054 0.00004 0.00065 0.00070 2.03683 R9 2.62355 0.00105 -0.00010 0.00457 0.00450 2.62804 A1 1.91743 0.00110 0.00006 0.01330 0.01334 1.93077 A2 1.91610 -0.00074 -0.00008 -0.00212 -0.00202 1.91408 A3 1.91705 0.00060 -0.00011 0.00317 0.00327 1.92032 A4 1.91628 -0.00085 -0.00005 -0.00715 -0.00705 1.90924 A5 1.92051 -0.00040 -0.00013 -0.00342 -0.00346 1.91705 A6 1.87607 0.00027 0.00033 -0.00423 -0.00466 1.87142 A7 2.31166 -0.00069 0.00003 -0.00144 -0.00126 2.31040 A8 1.92697 0.00164 0.00022 0.00214 0.00207 1.92904 A9 2.04365 -0.00093 -0.00021 -0.00103 -0.00110 2.04255 A10 2.31933 -0.00008 -0.00015 -0.00026 -0.00027 2.31906 A11 1.92765 -0.00049 0.00016 -0.00128 -0.00147 1.92618 A12 2.03563 0.00057 0.00001 0.00106 0.00121 2.03683 A13 1.82744 -0.00125 0.00056 -0.01218 -0.01230 1.81514 A14 1.82882 -0.00012 0.00052 -0.00892 -0.00923 1.81959 D1 -2.33631 0.00003 0.00753 -0.07834 -0.07066 -2.40697 D2 1.83718 -0.00032 0.00754 -0.08892 -0.08141 1.75578 D3 -0.25170 0.00048 0.00754 -0.07822 -0.07060 -0.32230 D4 2.33044 -0.00024 -0.00732 0.07889 0.07148 2.40192 D5 -1.83975 0.00125 -0.00740 0.09526 0.08798 -1.75177 D6 0.24644 0.00016 -0.00734 0.08215 0.07482 0.32126 D7 0.00099 -0.00004 -0.00004 -0.00092 -0.00095 0.00004 D8 -3.10171 0.00006 -0.00121 0.01522 0.01396 -3.08775 D9 3.09426 0.00039 0.00147 -0.00972 -0.00822 3.08604 D10 -0.00844 0.00049 0.00030 0.00642 0.00669 -0.00175 D11 0.16191 -0.00029 -0.00485 0.04470 0.03980 0.20170 D12 -3.01973 0.00005 -0.00359 0.03738 0.03375 -2.98598 D13 -0.15047 -0.00011 0.00446 -0.05556 -0.05101 -0.20148 D14 3.02300 -0.00002 0.00350 -0.04231 -0.03876 2.98424 Item Value Threshold Converged? Maximum Force 0.006019 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.095764 0.001800 NO RMS Displacement 0.030155 0.001200 NO Predicted change in Energy=-1.056389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036967 -0.034061 0.002646 2 6 0 1.079918 -0.703971 -0.097124 3 6 0 1.079124 0.625900 -0.097701 4 1 0 -1.792687 -0.037804 0.790976 5 1 0 1.870993 -1.430449 -0.195168 6 1 0 1.862557 1.359658 -0.195566 7 1 0 -1.514152 -0.039277 -0.994040 8 8 0 -0.195460 -1.190027 0.134371 9 8 0 -0.204457 1.109122 0.132442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.222597 0.000000 3 C 2.218887 1.329871 0.000000 4 H 1.092058 3.079669 3.078562 0.000000 5 H 3.231913 1.078510 2.205703 4.041595 0.000000 6 H 3.223194 2.209249 1.077844 4.035712 2.790120 7 H 1.105041 2.824088 2.823289 1.806618 3.746033 8 O 1.435878 1.384352 2.230698 2.076026 2.106330 9 O 1.420136 2.233746 1.390700 2.066780 3.296094 6 7 8 9 6 H 0.000000 7 H 3.741222 0.000000 8 O 3.293203 2.082423 0.000000 9 O 2.107820 2.074387 2.299168 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 -1.136655 -0.037909 -0.094509 2 6 0 1.005276 -0.628104 -0.033404 3 6 0 0.954736 0.700805 -0.032519 4 1 0 -1.949522 -0.072945 0.633921 5 1 0 1.828164 -1.324216 -0.071697 6 1 0 1.715321 1.463620 -0.069546 7 1 0 -1.536052 -0.056915 -1.124672 8 8 0 -0.264927 -1.162247 0.099651 9 8 0 -0.359830 1.134961 0.099672 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9605660 8.5710329 4.5490567 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 177.7612007626 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= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000272 0.002930 0.004232 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110410868 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0087 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 0.000453740 -0.004529737 -0.000644850 2 6 0.001931017 0.000950194 0.000166996 3 6 0.000091043 0.000909649 -0.000107781 4 1 -0.000311891 -0.000153878 0.000932760 5 1 -0.000030627 -0.000053177 -0.000061687 6 1 0.000432858 -0.000020103 -0.000250585 7 1 0.000824946 -0.000226893 0.000213932 8 8 -0.004797047 0.000728609 -0.000467718 9 8 0.001405960 0.002395336 0.000218934 ------------------------------------------------------------------- Cartesian Forces: Max 0.004797047 RMS 0.001493166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003189538 RMS 0.000931049 Search for a local minimum. Step number 15 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 12 13 14 15 DE= -1.21D-04 DEPred=-1.06D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.2000D+00 6.2128D-01 Trust test= 1.15D+00 RLast= 2.07D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 -1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.01763 0.02327 0.03598 0.07725 Eigenvalues --- 0.08198 0.10446 0.13103 0.15318 0.15828 Eigenvalues --- 0.20150 0.21738 0.23412 0.27123 0.30773 Eigenvalues --- 0.32383 0.35904 0.36267 0.36647 0.41097 Eigenvalues --- 0.59435 RFO step: Lambda=-1.37526233D-04 EMin= 1.30984110D-03 Quartic linear search produced a step of 0.08249. Iteration 1 RMS(Cart)= 0.01906071 RMS(Int)= 0.00032887 Iteration 2 RMS(Cart)= 0.00033797 RMS(Int)= 0.00017650 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06369 0.00089 0.00001 0.00438 0.00439 2.06808 R2 2.08823 -0.00055 0.00009 -0.00398 -0.00389 2.08434 R3 2.71342 -0.00319 0.00069 -0.00631 -0.00571 2.70770 R4 2.68367 0.00306 0.00049 0.01721 0.01765 2.70132 R5 2.51309 0.00053 -0.00011 -0.00169 -0.00170 2.51139 R6 2.03809 0.00002 0.00003 -0.00013 -0.00010 2.03799 R7 2.61605 0.00269 0.00057 0.00906 0.00967 2.62571 R8 2.03683 0.00032 0.00006 0.00100 0.00106 2.03789 R9 2.62804 -0.00004 0.00037 -0.00146 -0.00105 2.62699 A1 1.93077 0.00054 0.00110 0.00591 0.00700 1.93777 A2 1.91408 -0.00047 -0.00017 -0.00070 -0.00070 1.91338 A3 1.92032 -0.00003 0.00027 -0.00388 -0.00350 1.91682 A4 1.90924 -0.00058 -0.00058 -0.00148 -0.00196 1.90727 A5 1.91705 -0.00036 -0.00029 -0.00634 -0.00648 1.91057 A6 1.87142 0.00089 -0.00038 0.00646 0.00557 1.87699 A7 2.31040 -0.00020 -0.00010 0.00227 0.00224 2.31263 A8 1.92904 0.00052 0.00017 0.00335 0.00328 1.93232 A9 2.04255 -0.00030 -0.00009 -0.00487 -0.00490 2.03765 A10 2.31906 -0.00004 -0.00002 -0.00450 -0.00444 2.31462 A11 1.92618 -0.00057 -0.00012 0.00403 0.00370 1.92987 A12 2.03683 0.00062 0.00010 0.00089 0.00108 2.03791 A13 1.81514 -0.00044 -0.00101 0.00594 0.00438 1.81952 A14 1.81959 -0.00032 -0.00076 0.00322 0.00195 1.82154 D1 -2.40697 0.00009 -0.00583 0.06111 0.05532 -2.35166 D2 1.75578 0.00008 -0.00672 0.05518 0.04835 1.80413 D3 -0.32230 0.00031 -0.00582 0.05985 0.05399 -0.26831 D4 2.40192 0.00002 0.00590 -0.05495 -0.04918 2.35274 D5 -1.75177 0.00045 0.00726 -0.05425 -0.04696 -1.79873 D6 0.32126 0.00008 0.00617 -0.05576 -0.04967 0.27160 D7 0.00004 0.00003 -0.00008 -0.00062 -0.00075 -0.00071 D8 -3.08775 -0.00006 0.00115 -0.01056 -0.00951 -3.09726 D9 3.08604 0.00037 -0.00068 0.01673 0.01601 3.10206 D10 -0.00175 0.00028 0.00055 0.00679 0.00725 0.00550 D11 0.20170 -0.00018 0.00328 -0.04012 -0.03697 0.16473 D12 -2.98598 0.00010 0.00278 -0.02553 -0.02293 -3.00891 D13 -0.20148 0.00021 -0.00421 0.03199 0.02775 -0.17373 D14 2.98424 0.00016 -0.00320 0.02404 0.02073 3.00498 Item Value Threshold Converged? Maximum Force 0.003190 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.058567 0.001800 NO RMS Displacement 0.019028 0.001200 NO Predicted change in Energy=-6.899021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041505 -0.037841 -0.002617 2 6 0 1.083521 -0.701318 -0.091788 3 6 0 1.082335 0.627648 -0.094618 4 1 0 -1.775371 -0.041242 0.809234 5 1 0 1.874340 -1.429451 -0.178385 6 1 0 1.870434 1.358361 -0.183598 7 1 0 -1.539882 -0.038997 -0.986585 8 8 0 -0.201108 -1.193509 0.103379 9 8 0 -0.203896 1.115440 0.105815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.227979 0.000000 3 C 2.227563 1.328969 0.000000 4 H 1.094382 3.069333 3.070968 0.000000 5 H 3.235680 1.078458 2.205889 4.027766 0.000000 6 H 3.234428 2.206793 1.078405 4.029453 2.787819 7 H 1.102984 2.849838 2.848867 1.811195 3.774051 8 O 1.432854 1.389466 2.236749 2.074670 2.107734 9 O 1.429476 2.235418 1.390145 2.074185 3.297923 6 7 8 9 6 H 0.000000 7 H 3.771956 0.000000 8 O 3.299346 2.076833 0.000000 9 O 2.108462 2.076275 2.308952 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 -1.142296 -0.000466 -0.079743 2 6 0 0.984291 -0.662726 -0.025614 3 6 0 0.982535 0.666239 -0.028437 4 1 0 -1.929178 -0.004364 0.680832 5 1 0 1.779563 -1.390402 -0.058790 6 1 0 1.774419 1.397408 -0.064085 7 1 0 -1.573263 -0.001808 -1.095046 8 8 0 -0.310285 -1.155668 0.082550 9 8 0 -0.314555 1.153279 0.084932 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9291532 8.5444892 4.5223401 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 177.4461808168 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= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.000120 -0.001583 0.018513 Ang= 2.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110444690 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 0.001639150 -0.001093181 -0.000183044 2 6 -0.000385487 -0.001309231 -0.000381099 3 6 -0.000712301 0.000998299 0.000288259 4 1 0.000049508 0.000175451 -0.000395267 5 1 0.000024074 0.000065206 -0.000065035 6 1 0.000043523 -0.000108388 0.000049094 7 1 -0.000345498 0.000059972 0.000139443 8 8 -0.000271779 0.002223027 0.000430495 9 8 -0.000041191 -0.001011155 0.000117153 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223027 RMS 0.000722809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001623932 RMS 0.000401846 Search for a local minimum. Step number 16 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 12 10 13 14 15 16 DE= -3.38D-05 DEPred=-6.90D-05 R= 4.90D-01 Trust test= 4.90D-01 RLast= 1.40D-01 DXMaxT set to 7.14D-01 ITU= 0 1 1 0 0 -1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- -1.85276 0.00038 0.01775 0.02326 0.03916 Eigenvalues --- 0.07751 0.08417 0.11496 0.13280 0.14974 Eigenvalues --- 0.15984 0.19746 0.21920 0.25583 0.27885 Eigenvalues --- 0.30880 0.32185 0.36187 0.36280 0.42726 Eigenvalues --- 0.57934 Use linear search instead of GDIIS. RFO step: Lambda=-1.85276244D+00 EMin=-1.85276022D+00 I= 1 Eig= -1.85D+00 Dot1= 1.22D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.22D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.82D-04. Quartic linear search produced a step of -0.33633. Iteration 1 RMS(Cart)= 0.07161101 RMS(Int)= 0.03638641 Iteration 2 RMS(Cart)= 0.03427105 RMS(Int)= 0.00239194 Iteration 3 RMS(Cart)= 0.00143410 RMS(Int)= 0.00195750 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00195750 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00195750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06808 -0.00033 -0.00148 0.15854 0.15706 2.22514 R2 2.08434 0.00003 0.00131 0.00803 0.00934 2.09368 R3 2.70770 -0.00162 0.00192 -0.42591 -0.42639 2.28131 R4 2.70132 -0.00079 -0.00594 -0.03732 -0.04322 2.65810 R5 2.51139 0.00048 0.00057 0.13233 0.13428 2.64566 R6 2.03799 -0.00002 0.00003 -0.00455 -0.00452 2.03347 R7 2.62571 -0.00073 -0.00325 0.17314 0.16780 2.79351 R8 2.03789 -0.00005 -0.00036 0.02995 0.02960 2.06749 R9 2.62699 -0.00063 0.00035 -0.02146 -0.01819 2.60880 A1 1.93777 -0.00030 -0.00235 -0.03392 -0.03664 1.90113 A2 1.91338 0.00009 0.00023 -0.05342 -0.05383 1.85955 A3 1.91682 -0.00027 0.00118 0.00781 0.01072 1.92754 A4 1.90727 0.00023 0.00066 0.02049 0.02182 1.92910 A5 1.91057 0.00019 0.00218 0.04684 0.04758 1.95815 A6 1.87699 0.00008 -0.00187 0.01395 0.00893 1.88592 A7 2.31263 0.00018 -0.00075 -0.03810 -0.03880 2.27383 A8 1.93232 -0.00052 -0.00110 -0.03570 -0.03698 1.89535 A9 2.03765 0.00033 0.00165 0.07441 0.07613 2.11377 A10 2.31462 0.00000 0.00149 0.03144 0.03066 2.34528 A11 1.92987 -0.00022 -0.00124 -0.18302 -0.17969 1.75018 A12 2.03791 0.00022 -0.00036 0.15109 0.14836 2.18627 A13 1.81952 0.00050 -0.00147 0.06660 0.05998 1.87951 A14 1.82154 0.00009 -0.00066 0.12842 0.13126 1.95280 D1 -2.35166 -0.00011 -0.01860 -0.00766 -0.02387 -2.37553 D2 1.80413 0.00006 -0.01626 0.05508 0.04055 1.84469 D3 -0.26831 -0.00034 -0.01816 -0.02017 -0.03575 -0.30406 D4 2.35274 0.00019 0.01654 0.00747 0.02533 2.37807 D5 -1.79873 -0.00023 0.01579 0.00069 0.01818 -1.78055 D6 0.27160 0.00019 0.01670 0.05912 0.07884 0.35044 D7 -0.00071 0.00005 0.00025 -0.00393 -0.00268 -0.00338 D8 -3.09726 0.00000 0.00320 0.00746 0.01023 -3.08704 D9 3.10206 -0.00013 -0.00539 0.01810 0.01264 3.11470 D10 0.00550 -0.00018 -0.00244 0.02948 0.02554 0.03104 D11 0.16473 0.00030 0.01243 0.00322 0.01632 0.18105 D12 -3.00891 0.00016 0.00771 0.01908 0.02742 -2.98149 D13 -0.17373 0.00004 -0.00933 -0.02806 -0.03657 -0.21031 D14 3.00498 0.00001 -0.00697 -0.01693 -0.02297 2.98200 Item Value Threshold Converged? Maximum Force 0.001624 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.270044 0.001800 NO RMS Displacement 0.088743 0.001200 NO Predicted change in Energy=-3.342963D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016408 -0.085554 -0.022556 2 6 0 1.069973 -0.693411 -0.090264 3 6 0 1.151951 0.704139 -0.104518 4 1 0 -1.810279 -0.108910 0.846766 5 1 0 1.843858 -1.436587 -0.172173 6 1 0 1.973060 1.421548 -0.194452 7 1 0 -1.547762 -0.092118 -0.994729 8 8 0 -0.344010 -1.080768 0.099123 9 8 0 -0.171514 1.030753 0.113640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.174180 0.000000 3 C 2.309137 1.400025 0.000000 4 H 1.177496 3.084723 3.215710 0.000000 5 H 3.166827 1.076066 2.250782 4.019163 0.000000 6 H 3.352286 2.302059 1.094068 4.211899 2.861141 7 H 1.107926 2.834103 2.952109 1.860188 3.739957 8 O 1.207218 1.478262 2.337789 1.911393 2.233153 9 O 1.406604 2.134387 1.380518 2.126465 3.198622 6 7 8 9 6 H 0.000000 7 H 3.915075 0.000000 8 O 3.422949 1.903407 0.000000 9 O 2.201554 2.093651 2.118604 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 -1.057463 0.330042 -0.096389 2 6 0 0.687195 -0.964704 -0.013580 3 6 0 1.250773 0.316726 -0.033320 4 1 0 -1.862653 0.610747 0.715627 5 1 0 1.157850 -1.932137 -0.035357 6 1 0 2.274025 0.702056 -0.071551 7 1 0 -1.495986 0.477060 -1.103158 8 8 0 -0.782136 -0.832069 0.079870 9 8 0 0.112602 1.088305 0.089402 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0752909 8.0516664 4.6483298 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 180.2523817592 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= 2.60D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982699 0.002288 0.003155 0.185168 Ang= 21.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.043559092 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0078 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 -0.139243145 0.144021238 0.010360755 2 6 0.003392638 0.045334591 -0.006097603 3 6 -0.041471014 -0.102956062 0.006350202 4 1 0.013698088 0.017224616 -0.026580355 5 1 -0.006825083 -0.008913145 0.000129206 6 1 -0.013948797 -0.003734616 0.002933507 7 1 -0.006915955 0.015946276 -0.006957172 8 8 0.194961719 -0.190189814 0.019317851 9 8 -0.003648450 0.083266916 0.000543609 ------------------------------------------------------------------- Cartesian Forces: Max 0.194961719 RMS 0.071515105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238186095 RMS 0.045833765 Search for a local minimum. Step number 17 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 12 10 13 14 15 17 16 ITU= 0 0 1 1 0 0 -1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99148. Iteration 1 RMS(Cart)= 0.06888088 RMS(Int)= 0.03469800 Iteration 2 RMS(Cart)= 0.03483025 RMS(Int)= 0.00035663 Iteration 3 RMS(Cart)= 0.00033659 RMS(Int)= 0.00001653 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22514 -0.02920 -0.15572 0.00000 -0.15572 2.06942 R2 2.09368 0.00933 -0.00926 0.00000 -0.00926 2.08442 R3 2.28131 0.23819 0.42276 0.00000 0.42278 2.70409 R4 2.65810 0.00616 0.04285 0.00000 0.04286 2.70095 R5 2.64566 -0.04026 -0.13313 0.00000 -0.13315 2.51252 R6 2.03347 0.00124 0.00448 0.00000 0.00448 2.03795 R7 2.79351 -0.05076 -0.16637 0.00000 -0.16636 2.62715 R8 2.06749 -0.01316 -0.02935 0.00000 -0.02935 2.03814 R9 2.60880 0.00999 0.01804 0.00000 0.01801 2.62681 A1 1.90113 -0.00535 0.03633 0.00000 0.03633 1.93746 A2 1.85955 0.02790 0.05338 0.00000 0.05338 1.91293 A3 1.92754 -0.00939 -0.01063 0.00000 -0.01064 1.91690 A4 1.92910 0.01389 -0.02164 0.00000 -0.02164 1.90745 A5 1.95815 -0.00802 -0.04717 0.00000 -0.04716 1.91099 A6 1.88592 -0.01709 -0.00886 0.00000 -0.00883 1.87709 A7 2.27383 0.01000 0.03847 0.00000 0.03847 2.31230 A8 1.89535 0.00270 0.03666 0.00000 0.03666 1.93201 A9 2.11377 -0.01274 -0.07548 0.00000 -0.07548 2.03829 A10 2.34528 -0.03509 -0.03040 0.00000 -0.03038 2.31490 A11 1.75018 0.08321 0.17816 0.00000 0.17812 1.92831 A12 2.18627 -0.04806 -0.14710 0.00000 -0.14708 2.03919 A13 1.87951 -0.02319 -0.05947 0.00000 -0.05943 1.82008 A14 1.95280 -0.04611 -0.13014 0.00000 -0.13017 1.82263 D1 -2.37553 0.00273 0.02366 0.00000 0.02364 -2.35188 D2 1.84469 -0.01464 -0.04021 0.00000 -0.04022 1.80446 D3 -0.30406 -0.00221 0.03545 0.00000 0.03543 -0.26864 D4 2.37807 0.00629 -0.02512 0.00000 -0.02513 2.35294 D5 -1.78055 -0.01277 -0.01802 0.00000 -0.01804 -1.79859 D6 0.35044 -0.01219 -0.07817 0.00000 -0.07820 0.27224 D7 -0.00338 -0.00147 0.00265 0.00000 0.00265 -0.00074 D8 -3.08704 -0.00245 -0.01014 0.00000 -0.01013 -3.09717 D9 3.11470 -0.00372 -0.01253 0.00000 -0.01253 3.10216 D10 0.03104 -0.00469 -0.02532 0.00000 -0.02531 0.00573 D11 0.18105 -0.00134 -0.01618 0.00000 -0.01618 0.16487 D12 -2.98149 -0.00300 -0.02719 0.00000 -0.02719 -3.00868 D13 -0.21031 -0.00543 0.03626 0.00000 0.03626 -0.17405 D14 2.98200 -0.00627 0.02278 0.00000 0.02277 3.00477 Item Value Threshold Converged? Maximum Force 0.238186 0.000450 NO RMS Force 0.045834 0.000300 NO Maximum Displacement 0.267450 0.001800 NO RMS Displacement 0.087981 0.001200 NO Predicted change in Energy=-1.074469D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041290 -0.038105 -0.002671 2 6 0 1.083341 -0.701357 -0.091917 3 6 0 1.083033 0.628207 -0.094766 4 1 0 -1.775587 -0.041645 0.809743 5 1 0 1.873892 -1.429738 -0.178609 6 1 0 1.871504 1.358709 -0.183800 7 1 0 -1.540041 -0.039201 -0.986497 8 8 0 -0.202481 -1.192558 0.103337 9 8 0 -0.203502 1.114781 0.106016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.227537 0.000000 3 C 2.228273 1.329567 0.000000 4 H 1.095090 3.069476 3.072222 0.000000 5 H 3.235102 1.078437 2.206270 4.027697 0.000000 6 H 3.235470 2.207604 1.078539 4.031054 2.788453 7 H 1.103027 2.849711 2.849761 1.811620 3.773754 8 O 1.430944 1.390230 2.237628 2.073228 2.108809 9 O 1.429282 2.234613 1.390050 2.074610 3.297143 6 7 8 9 6 H 0.000000 7 H 3.773210 0.000000 8 O 3.300428 2.075340 0.000000 9 O 2.109299 2.076438 2.307341 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 -1.141947 0.009384 -0.079907 2 6 0 0.978238 -0.671632 -0.025522 3 6 0 0.989250 0.657887 -0.028482 4 1 0 -1.929397 0.012489 0.681101 5 1 0 1.766714 -1.406640 -0.058613 6 1 0 1.788018 1.381726 -0.064156 7 1 0 -1.573162 0.011823 -1.095148 8 8 0 -0.321895 -1.151961 0.082550 9 8 0 -0.303783 1.155307 0.084985 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9258578 8.5512317 4.5234650 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 177.4620554358 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000013 0.000031 0.004599 Ang= 0.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983540 -0.002284 -0.003116 -0.180647 Ang= -20.82 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110447919 A.U. after 8 cycles NFock= 8 Conv=0.22D-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 0.000947540 -0.000710196 0.000119036 2 6 -0.000510005 -0.000822707 -0.000402033 3 6 -0.001066938 -0.000018981 0.000348201 4 1 0.000277629 0.000298930 -0.000728736 5 1 -0.000042828 -0.000007140 -0.000061417 6 1 -0.000088826 -0.000143383 0.000074436 7 1 -0.000379355 0.000177611 0.000108371 8 8 0.000894949 0.001627637 0.000440362 9 8 -0.000032166 -0.000401769 0.000101779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627637 RMS 0.000561616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001282596 RMS 0.000381456 Search for a local minimum. Step number 18 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 12 10 13 14 15 17 16 18 ITU= 0 0 0 1 1 0 0 -1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00071 0.01760 0.02325 0.03415 0.07045 Eigenvalues --- 0.07993 0.10431 0.13071 0.14930 0.15445 Eigenvalues --- 0.19004 0.22091 0.24688 0.27180 0.29208 Eigenvalues --- 0.31121 0.35811 0.36265 0.37101 0.40543 Eigenvalues --- 0.59851 RFO step: Lambda=-7.79554749D-04 EMin=-7.14529062D-04 I= 1 Eig= -7.15D-04 Dot1= 1.33D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.33D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.66D-06. Quartic linear search produced a step of -0.07766. Iteration 1 RMS(Cart)= 0.08031401 RMS(Int)= 0.01098247 Iteration 2 RMS(Cart)= 0.01165339 RMS(Int)= 0.00259338 Iteration 3 RMS(Cart)= 0.00008668 RMS(Int)= 0.00259176 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00259176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06942 -0.00073 -0.00010 -0.00526 -0.00536 2.06406 R2 2.08442 0.00007 -0.00001 0.00321 0.00320 2.08762 R3 2.70409 -0.00066 0.00028 -0.00964 -0.01022 2.69387 R4 2.70095 -0.00077 0.00003 0.01881 0.01762 2.71857 R5 2.51252 -0.00008 -0.00009 -0.00064 0.00057 2.51309 R6 2.03795 -0.00002 0.00000 0.00020 0.00020 2.03815 R7 2.62715 -0.00128 -0.00011 0.01511 0.01552 2.64267 R8 2.03814 -0.00017 -0.00002 0.00117 0.00115 2.03930 R9 2.62681 -0.00058 0.00001 0.00221 0.00261 2.62942 A1 1.93746 -0.00033 0.00002 0.01929 0.01918 1.95664 A2 1.91293 0.00027 0.00004 0.00440 0.00655 1.91948 A3 1.91690 -0.00035 -0.00001 -0.00212 0.00012 1.91702 A4 1.90745 0.00031 -0.00001 -0.00311 -0.00164 1.90581 A5 1.91099 0.00012 -0.00003 -0.00861 -0.00720 1.90379 A6 1.87709 0.00000 -0.00001 -0.01083 -0.01868 1.85841 A7 2.31230 0.00029 0.00003 0.00510 0.00668 2.31899 A8 1.93201 -0.00053 0.00002 -0.00560 -0.00873 1.92328 A9 2.03829 0.00023 -0.00005 0.00003 0.00153 2.03982 A10 2.31490 -0.00022 -0.00002 -0.00716 -0.00560 2.30930 A11 1.92831 0.00036 0.00012 -0.00069 -0.00391 1.92440 A12 2.03919 -0.00014 -0.00010 0.00684 0.00819 2.04738 A13 1.82008 0.00042 -0.00004 -0.02428 -0.03204 1.78804 A14 1.82263 -0.00033 -0.00008 -0.03061 -0.03869 1.78393 D1 -2.35188 -0.00009 0.00002 -0.20671 -0.20527 -2.55716 D2 1.80446 -0.00005 -0.00003 -0.23136 -0.23229 1.57218 D3 -0.26864 -0.00036 0.00003 -0.21314 -0.21240 -0.48104 D4 2.35294 0.00024 -0.00002 0.21754 0.21629 2.56923 D5 -1.79859 -0.00032 -0.00001 0.23458 0.23554 -1.56305 D6 0.27224 0.00011 -0.00005 0.21984 0.21927 0.49151 D7 -0.00074 0.00004 0.00000 -0.00146 -0.00125 -0.00199 D8 -3.09717 -0.00001 -0.00001 0.02737 0.02705 -3.07012 D9 3.10216 -0.00014 -0.00001 -0.01700 -0.01594 3.08622 D10 0.00573 -0.00019 -0.00002 0.01183 0.01236 0.01809 D11 0.16487 0.00030 -0.00001 0.12646 0.12544 0.29031 D12 -3.00868 0.00015 -0.00002 0.11377 0.11354 -2.89514 D13 -0.17405 0.00002 0.00002 -0.14289 -0.14100 -0.31505 D14 3.00477 -0.00001 0.00002 -0.11875 -0.11711 2.88766 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.285761 0.001800 NO RMS Displacement 0.089498 0.001200 NO Predicted change in Energy=-2.530521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030137 -0.042506 0.021243 2 6 0 1.067710 -0.699413 -0.099807 3 6 0 1.063539 0.630434 -0.105939 4 1 0 -1.853796 -0.044261 0.738599 5 1 0 1.845252 -1.431431 -0.250927 6 1 0 1.844181 1.358630 -0.263704 7 1 0 -1.388823 -0.037575 -1.023616 8 8 0 -0.202403 -1.184681 0.227252 9 8 0 -0.196654 1.109894 0.237736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.201623 0.000000 3 C 2.202839 1.329867 0.000000 4 H 1.092252 3.109236 3.111157 0.000000 5 H 3.204849 1.078545 2.209838 4.072636 0.000000 6 H 3.210309 2.205745 1.079149 4.080165 2.790091 7 H 1.104722 2.706660 2.702303 1.822538 3.605430 8 O 1.425534 1.398443 2.237916 2.071021 2.117176 9 O 1.438606 2.232968 1.391432 2.080638 3.296439 6 7 8 9 6 H 0.000000 7 H 3.602662 0.000000 8 O 3.301208 2.070776 0.000000 9 O 2.116205 2.080615 2.294606 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 -1.121359 0.045769 -0.148421 2 6 0 0.945189 -0.705898 -0.041072 3 6 0 1.002322 0.622709 -0.050330 4 1 0 -2.016701 0.086139 0.475877 5 1 0 1.700304 -1.473267 -0.105922 6 1 0 1.827791 1.313849 -0.124428 7 1 0 -1.364834 0.059616 -1.225890 8 8 0 -0.373552 -1.131113 0.148024 9 8 0 -0.264382 1.160886 0.154389 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9867644 8.4998985 4.5905990 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 177.6742755382 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 0.000433 0.008865 0.018579 Ang= 2.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109800496 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004719457 0.003357373 0.004707310 2 6 -0.002964581 -0.004424814 0.000498505 3 6 0.000200222 0.001912078 0.002525945 4 1 0.000885510 0.000369405 -0.000605101 5 1 0.000230866 0.000274568 -0.000104262 6 1 -0.000156473 -0.000124077 0.000513371 7 1 -0.000575225 0.000511128 0.000608804 8 8 0.002509117 0.002713855 -0.002917554 9 8 -0.004848892 -0.004589517 -0.005227018 ------------------------------------------------------------------- Cartesian Forces: Max 0.005227018 RMS 0.002660821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006769861 RMS 0.001522141 Search for a local minimum. Step number 19 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 12 10 13 14 15 17 16 19 18 ITU= 0 0 0 0 1 1 0 0 -1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85827. Iteration 1 RMS(Cart)= 0.07758473 RMS(Int)= 0.00416466 Iteration 2 RMS(Cart)= 0.00505083 RMS(Int)= 0.00031564 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00031561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06406 -0.00107 0.00460 0.00000 0.00460 2.06866 R2 2.08762 -0.00039 -0.00275 0.00000 -0.00275 2.08487 R3 2.69387 -0.00090 0.00877 0.00000 0.00889 2.70276 R4 2.71857 -0.00677 -0.01512 0.00000 -0.01498 2.70359 R5 2.51309 0.00185 -0.00049 0.00000 -0.00064 2.51244 R6 2.03815 -0.00001 -0.00018 0.00000 -0.00018 2.03798 R7 2.64267 -0.00376 -0.01332 0.00000 -0.01338 2.62929 R8 2.03930 -0.00027 -0.00099 0.00000 -0.00099 2.03831 R9 2.62942 -0.00030 -0.00224 0.00000 -0.00229 2.62714 A1 1.95664 -0.00029 -0.01647 0.00000 -0.01645 1.94020 A2 1.91948 0.00059 -0.00563 0.00000 -0.00586 1.91362 A3 1.91702 -0.00049 -0.00010 0.00000 -0.00035 1.91667 A4 1.90581 -0.00035 0.00141 0.00000 0.00120 1.90701 A5 1.90379 -0.00077 0.00618 0.00000 0.00598 1.90977 A6 1.85841 0.00139 0.01603 0.00000 0.01698 1.87540 A7 2.31899 0.00035 -0.00574 0.00000 -0.00593 2.31306 A8 1.92328 -0.00140 0.00749 0.00000 0.00788 1.93116 A9 2.03982 0.00105 -0.00131 0.00000 -0.00150 2.03832 A10 2.30930 0.00031 0.00481 0.00000 0.00462 2.31392 A11 1.92440 -0.00034 0.00336 0.00000 0.00376 1.92816 A12 2.04738 0.00008 -0.00703 0.00000 -0.00721 2.04017 A13 1.78804 0.00086 0.02750 0.00000 0.02845 1.81649 A14 1.78393 0.00045 0.03321 0.00000 0.03420 1.81813 D1 -2.55716 0.00019 0.17618 0.00000 0.17602 -2.38113 D2 1.57218 0.00039 0.19936 0.00000 0.19949 1.77166 D3 -0.48104 0.00072 0.18230 0.00000 0.18227 -0.29877 D4 2.56923 -0.00047 -0.18563 0.00000 -0.18550 2.38373 D5 -1.56305 -0.00166 -0.20216 0.00000 -0.20229 -1.76534 D6 0.49151 -0.00171 -0.18819 0.00000 -0.18819 0.30332 D7 -0.00199 0.00007 0.00107 0.00000 0.00105 -0.00094 D8 -3.07012 -0.00080 -0.02321 0.00000 -0.02319 -3.09332 D9 3.08622 -0.00013 0.01368 0.00000 0.01357 3.09979 D10 0.01809 -0.00100 -0.01061 0.00000 -0.01068 0.00741 D11 0.29031 -0.00067 -0.10766 0.00000 -0.10757 0.18274 D12 -2.89514 -0.00084 -0.09745 0.00000 -0.09745 -2.99259 D13 -0.31505 0.00154 0.12102 0.00000 0.12082 -0.19422 D14 2.88766 0.00080 0.10051 0.00000 0.10034 2.98800 Item Value Threshold Converged? Maximum Force 0.006770 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.247533 0.001800 NO RMS Displacement 0.077094 0.001200 NO Predicted change in Energy=-2.288103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040197 -0.038759 0.000856 2 6 0 1.081623 -0.701010 -0.092999 3 6 0 1.080822 0.628511 -0.096402 4 1 0 -1.787708 -0.042107 0.800580 5 1 0 1.870798 -1.429773 -0.188754 6 1 0 1.868717 1.358521 -0.195091 7 1 0 -1.519812 -0.039057 -0.992707 8 8 0 -0.202603 -1.191849 0.120836 9 8 0 -0.202771 1.114614 0.124518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.224749 0.000000 3 C 2.225630 1.329526 0.000000 4 H 1.094688 3.076637 3.079410 0.000000 5 H 3.231836 1.078452 2.206609 4.035971 0.000000 6 H 3.233043 2.207172 1.078625 4.040119 2.788302 7 H 1.103267 2.831099 2.830602 1.813189 3.751888 8 O 1.430237 1.391361 2.237874 2.072804 2.109845 9 O 1.430679 2.234608 1.390220 2.075352 3.297231 6 7 8 9 6 H 0.000000 7 H 3.751205 0.000000 8 O 3.300691 2.074596 0.000000 9 O 2.110143 2.076955 2.306465 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 -1.139856 0.013832 -0.089349 2 6 0 0.974390 -0.675869 -0.027829 3 6 0 0.991075 0.653547 -0.031653 4 1 0 -1.943741 0.021113 0.653657 5 1 0 1.758936 -1.414874 -0.065498 6 1 0 1.793469 1.373205 -0.072749 7 1 0 -1.545612 0.018508 -1.115282 8 8 0 -0.328276 -1.149826 0.091796 9 8 0 -0.298812 1.156449 0.094811 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9322281 8.5435162 4.5299004 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 177.4728704642 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000030 0.001176 0.002287 Ang= 0.29 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.000400 -0.007698 -0.016293 Ang= -2.07 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110457722 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 0.001523151 -0.000107910 0.000481033 2 6 -0.000940147 -0.001373794 -0.000411669 3 6 -0.001000520 0.000295605 0.000529256 4 1 0.000368704 0.000320451 -0.000809093 5 1 -0.000011293 0.000030548 -0.000055762 6 1 -0.000115150 -0.000135706 0.000137704 7 1 -0.000450239 0.000218854 0.000132308 8 8 0.001231816 0.001873664 0.000280949 9 8 -0.000606321 -0.001121712 -0.000284727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873664 RMS 0.000742924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001721552 RMS 0.000503980 Search for a local minimum. Step number 20 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 12 13 14 15 17 16 19 18 20 ITU= 0 0 0 0 0 1 1 0 0 -1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.01787 0.02326 0.03358 0.08023 Eigenvalues --- 0.08311 0.11524 0.13060 0.15171 0.15328 Eigenvalues --- 0.20122 0.21571 0.25038 0.27898 0.30305 Eigenvalues --- 0.32423 0.35827 0.36258 0.36372 0.43108 Eigenvalues --- 0.57294 RFO step: Lambda=-4.48738889D-05 EMin= 1.98105332D-03 Quartic linear search produced a step of -0.00360. Iteration 1 RMS(Cart)= 0.00786384 RMS(Int)= 0.00005676 Iteration 2 RMS(Cart)= 0.00006103 RMS(Int)= 0.00002447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06866 -0.00084 0.00000 -0.00390 -0.00390 2.06476 R2 2.08487 0.00008 0.00000 0.00080 0.00080 2.08567 R3 2.70276 -0.00068 0.00000 -0.00384 -0.00385 2.69891 R4 2.70359 -0.00163 -0.00001 -0.00390 -0.00392 2.69967 R5 2.51244 0.00018 0.00000 0.00096 0.00097 2.51341 R6 2.03798 -0.00002 0.00000 -0.00004 -0.00004 2.03794 R7 2.62929 -0.00172 -0.00001 -0.00440 -0.00441 2.62488 R8 2.03831 -0.00019 0.00000 -0.00047 -0.00047 2.03784 R9 2.62714 -0.00062 0.00000 -0.00168 -0.00167 2.62546 A1 1.94020 -0.00037 -0.00001 -0.00294 -0.00296 1.93724 A2 1.91362 0.00029 0.00000 0.00307 0.00309 1.91671 A3 1.91667 -0.00040 0.00000 -0.00097 -0.00096 1.91571 A4 1.90701 0.00030 0.00000 0.00259 0.00260 1.90961 A5 1.90977 0.00007 0.00000 -0.00062 -0.00059 1.90918 A6 1.87540 0.00013 0.00001 -0.00105 -0.00111 1.87429 A7 2.31306 0.00031 0.00000 0.00169 0.00170 2.31476 A8 1.93116 -0.00066 0.00000 -0.00344 -0.00349 1.92767 A9 2.03832 0.00035 0.00000 0.00143 0.00144 2.03976 A10 2.31392 -0.00014 0.00000 -0.00010 -0.00009 2.31383 A11 1.92816 0.00026 0.00000 0.00074 0.00071 1.92887 A12 2.04017 -0.00012 0.00000 -0.00064 -0.00063 2.03954 A13 1.81649 0.00047 0.00001 -0.00036 -0.00044 1.81605 A14 1.81813 -0.00024 0.00002 -0.00306 -0.00309 1.81504 D1 -2.38113 -0.00009 0.00011 -0.02222 -0.02211 -2.40325 D2 1.77166 -0.00001 0.00012 -0.02218 -0.02209 1.74957 D3 -0.29877 -0.00034 0.00011 -0.02228 -0.02219 -0.32096 D4 2.38373 0.00021 -0.00011 0.01949 0.01936 2.40309 D5 -1.76534 -0.00046 -0.00012 0.01481 0.01469 -1.75065 D6 0.30332 0.00001 -0.00011 0.01697 0.01684 0.32015 D7 -0.00094 0.00005 0.00000 0.00148 0.00148 0.00054 D8 -3.09332 -0.00005 -0.00001 0.00156 0.00155 -3.09177 D9 3.09979 -0.00019 0.00001 -0.00859 -0.00857 3.09122 D10 0.00741 -0.00028 -0.00001 -0.00851 -0.00850 -0.00109 D11 0.18274 0.00028 -0.00006 0.01874 0.01865 0.20139 D12 -2.99259 0.00009 -0.00006 0.01046 0.01040 -2.98219 D13 -0.19422 0.00013 0.00007 -0.00546 -0.00538 -0.19960 D14 2.98800 0.00005 0.00006 -0.00540 -0.00533 2.98267 Item Value Threshold Converged? Maximum Force 0.001722 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.025659 0.001800 NO RMS Displacement 0.007872 0.001200 NO Predicted change in Energy=-2.250779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037415 -0.039349 0.003300 2 6 0 1.080035 -0.701908 -0.096351 3 6 0 1.078160 0.628131 -0.096408 4 1 0 -1.792905 -0.039294 0.792642 5 1 0 1.868141 -1.431123 -0.197076 6 1 0 1.864785 1.358786 -0.197702 7 1 0 -1.508385 -0.040459 -0.994855 8 8 0 -0.200171 -1.188952 0.134414 9 8 0 -0.203376 1.113260 0.132872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220925 0.000000 3 C 2.220615 1.330041 0.000000 4 H 1.092624 3.079473 3.078780 0.000000 5 H 3.227916 1.078430 2.207880 4.039800 0.000000 6 H 3.227685 2.207389 1.078376 4.039073 2.789912 7 H 1.103688 2.818642 2.818588 1.810000 3.737824 8 O 1.428200 1.389026 2.233653 2.071661 2.108660 9 O 1.428606 2.234842 1.389336 2.071299 3.297565 6 7 8 9 6 H 0.000000 7 H 3.737863 0.000000 8 O 3.296258 2.075021 0.000000 9 O 2.108756 2.075062 2.302215 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 -1.136862 -0.003864 -0.094709 2 6 0 0.983376 -0.662043 -0.032247 3 6 0 0.978740 0.667990 -0.031692 4 1 0 -1.950593 -0.005919 0.634443 5 1 0 1.778399 -1.389581 -0.072721 6 1 0 1.769289 1.400316 -0.072018 7 1 0 -1.529988 -0.005207 -1.126009 8 8 0 -0.309728 -1.151857 0.099500 9 8 0 -0.317601 1.150344 0.099024 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9560943 8.5571322 4.5440370 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 177.6700955079 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= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000115 0.000647 -0.007676 Ang= 0.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110477514 A.U. after 10 cycles NFock= 10 Conv=0.86D-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 0.000707692 0.000163255 -0.000263607 2 6 0.000082427 -0.000042366 0.000101849 3 6 0.000245221 0.000375378 -0.000063878 4 1 -0.000296470 -0.000074615 0.000290643 5 1 0.000067989 0.000113763 -0.000023114 6 1 0.000082394 -0.000043547 -0.000038673 7 1 -0.000171572 -0.000016348 -0.000077762 8 8 -0.000553424 -0.000027304 0.000045842 9 8 -0.000164257 -0.000448215 0.000028699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707692 RMS 0.000243497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414956 RMS 0.000138046 Search for a local minimum. Step number 21 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 12 13 14 15 17 16 19 18 20 21 DE= -1.98D-05 DEPred=-2.25D-05 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 5.60D-02 DXNew= 1.2000D+00 1.6788D-01 Trust test= 8.79D-01 RLast= 5.60D-02 DXMaxT set to 7.14D-01 ITU= 1 0 0 0 0 0 1 1 0 0 -1 1 1 1 0 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00254 0.01797 0.02326 0.03632 0.07803 Eigenvalues --- 0.08114 0.10948 0.13155 0.14884 0.15350 Eigenvalues --- 0.19756 0.21838 0.24017 0.26945 0.31001 Eigenvalues --- 0.32114 0.36170 0.36281 0.39860 0.44042 Eigenvalues --- 0.57627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-1.54473638D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88612 0.11388 Iteration 1 RMS(Cart)= 0.00168264 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06476 0.00041 0.00044 0.00150 0.00194 2.06670 R2 2.08567 0.00014 -0.00009 0.00069 0.00060 2.08627 R3 2.69891 -0.00022 0.00044 -0.00050 -0.00006 2.69884 R4 2.69967 -0.00019 0.00045 -0.00252 -0.00208 2.69760 R5 2.51341 0.00009 -0.00011 0.00060 0.00049 2.51391 R6 2.03794 -0.00003 0.00000 -0.00005 -0.00005 2.03789 R7 2.62488 0.00038 0.00050 0.00014 0.00064 2.62552 R8 2.03784 0.00003 0.00005 -0.00002 0.00004 2.03787 R9 2.62546 0.00004 0.00019 -0.00015 0.00004 2.62551 A1 1.93724 -0.00007 0.00034 -0.00187 -0.00153 1.93570 A2 1.91671 -0.00012 -0.00035 -0.00073 -0.00109 1.91563 A3 1.91571 0.00005 0.00011 0.00029 0.00040 1.91611 A4 1.90961 0.00005 -0.00030 0.00076 0.00046 1.91007 A5 1.90918 0.00004 0.00007 0.00139 0.00145 1.91063 A6 1.87429 0.00004 0.00013 0.00025 0.00038 1.87467 A7 2.31476 -0.00017 -0.00019 -0.00127 -0.00146 2.31330 A8 1.92767 0.00006 0.00040 0.00007 0.00047 1.92814 A9 2.03976 0.00010 -0.00016 0.00124 0.00108 2.04084 A10 2.31383 0.00004 0.00001 0.00021 0.00021 2.31405 A11 1.92887 -0.00026 -0.00008 -0.00114 -0.00122 1.92765 A12 2.03954 0.00022 0.00007 0.00096 0.00103 2.04058 A13 1.81605 -0.00008 0.00005 -0.00007 -0.00001 1.81604 A14 1.81504 0.00023 0.00035 0.00126 0.00161 1.81666 D1 -2.40325 -0.00001 0.00252 0.00086 0.00338 -2.39987 D2 1.74957 0.00011 0.00252 0.00316 0.00568 1.75525 D3 -0.32096 0.00001 0.00253 0.00095 0.00348 -0.31748 D4 2.40309 -0.00001 -0.00220 -0.00129 -0.00349 2.39960 D5 -1.75065 -0.00004 -0.00167 -0.00253 -0.00420 -1.75486 D6 0.32015 0.00008 -0.00192 -0.00072 -0.00264 0.31752 D7 0.00054 -0.00001 -0.00017 -0.00028 -0.00045 0.00009 D8 -3.09177 -0.00001 -0.00018 -0.00104 -0.00121 -3.09298 D9 3.09122 0.00002 0.00098 0.00078 0.00176 3.09298 D10 -0.00109 0.00003 0.00097 0.00003 0.00099 -0.00009 D11 0.20139 -0.00002 -0.00212 -0.00072 -0.00284 0.19855 D12 -2.98219 0.00000 -0.00118 0.00009 -0.00109 -2.98328 D13 -0.19960 -0.00004 0.00061 0.00046 0.00107 -0.19854 D14 2.98267 -0.00003 0.00061 -0.00016 0.00045 2.98312 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.006296 0.001800 NO RMS Displacement 0.001682 0.001200 NO Predicted change in Energy=-2.003288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037328 -0.038941 0.002494 2 6 0 1.080276 -0.702028 -0.095513 3 6 0 1.078951 0.628273 -0.096114 4 1 0 -1.792139 -0.039590 0.793908 5 1 0 1.869149 -1.430431 -0.195830 6 1 0 1.865812 1.358745 -0.197091 7 1 0 -1.511717 -0.040204 -0.994391 8 8 0 -0.200799 -1.189177 0.132245 9 8 0 -0.203336 1.112444 0.131128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221156 0.000000 3 C 2.221156 1.330302 0.000000 4 H 1.093653 3.079068 3.079178 0.000000 5 H 3.228496 1.078404 2.207401 4.039684 0.000000 6 H 3.228248 2.207752 1.078395 4.039558 2.789178 7 H 1.104004 2.822130 2.822290 1.810152 3.741749 8 O 1.428167 1.389367 2.234509 2.071645 2.109625 9 O 1.427507 2.234129 1.389359 2.071414 3.296712 6 7 8 9 6 H 0.000000 7 H 3.741717 0.000000 8 O 3.297158 2.075561 0.000000 9 O 2.109447 2.075392 2.301623 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 -1.136890 0.000396 -0.093868 2 6 0 0.981265 -0.665240 -0.031556 3 6 0 0.981567 0.665062 -0.031496 4 1 0 -1.949485 0.000293 0.638093 5 1 0 1.774606 -1.394562 -0.072239 6 1 0 1.774683 1.394617 -0.072160 7 1 0 -1.534399 0.000192 -1.123825 8 8 0 -0.313959 -1.150927 0.098225 9 8 0 -0.313674 1.150696 0.098231 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519806 8.5613496 4.5434068 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 177.6671695188 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000049 -0.000147 0.001689 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110478911 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 -0.000185021 -0.000221940 0.000135252 2 6 0.000073221 0.000196267 -0.000005036 3 6 -0.000040140 -0.000269946 -0.000018392 4 1 0.000106456 0.000015870 -0.000127254 5 1 -0.000015889 -0.000014671 0.000008788 6 1 0.000010066 -0.000021719 0.000002691 7 1 0.000024708 0.000013334 0.000016772 8 8 0.000007986 0.000050795 -0.000036937 9 8 0.000018612 0.000252011 0.000024115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269946 RMS 0.000108684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186001 RMS 0.000057745 Search for a local minimum. Step number 22 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 12 13 14 15 17 16 19 18 20 21 22 DE= -1.40D-06 DEPred=-2.00D-06 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 1.2000D+00 3.4581D-02 Trust test= 6.98D-01 RLast= 1.15D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 0 0 0 1 1 0 0 -1 1 1 1 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00241 0.01795 0.02324 0.03696 0.08071 Eigenvalues --- 0.08945 0.10221 0.13186 0.14808 0.15348 Eigenvalues --- 0.20683 0.23017 0.25845 0.27561 0.30924 Eigenvalues --- 0.31831 0.36142 0.36281 0.39662 0.43232 Eigenvalues --- 0.57872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-2.33916204D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73600 0.23539 0.02861 Iteration 1 RMS(Cart)= 0.00023981 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06670 -0.00017 -0.00040 -0.00018 -0.00058 2.06613 R2 2.08627 -0.00003 -0.00018 0.00011 -0.00007 2.08620 R3 2.69884 -0.00004 0.00013 -0.00041 -0.00028 2.69856 R4 2.69760 0.00015 0.00066 0.00018 0.00084 2.69843 R5 2.51391 -0.00019 -0.00016 -0.00021 -0.00037 2.51353 R6 2.03789 0.00000 0.00001 -0.00003 -0.00002 2.03787 R7 2.62552 -0.00001 -0.00004 0.00015 0.00010 2.62563 R8 2.03787 -0.00001 0.00000 -0.00001 0.00000 2.03787 R9 2.62551 0.00008 0.00004 0.00012 0.00015 2.62566 A1 1.93570 0.00000 0.00049 -0.00035 0.00014 1.93584 A2 1.91563 0.00003 0.00020 0.00008 0.00027 1.91590 A3 1.91611 0.00000 -0.00008 -0.00008 -0.00016 1.91595 A4 1.91007 0.00000 -0.00020 0.00030 0.00011 1.91018 A5 1.91063 -0.00002 -0.00037 -0.00005 -0.00042 1.91022 A6 1.87467 -0.00001 -0.00007 0.00012 0.00005 1.87472 A7 2.31330 0.00002 0.00034 -0.00005 0.00029 2.31359 A8 1.92814 0.00001 -0.00002 -0.00006 -0.00008 1.92805 A9 2.04084 -0.00003 -0.00033 0.00012 -0.00021 2.04063 A10 2.31405 -0.00007 -0.00005 -0.00035 -0.00041 2.31364 A11 1.92765 0.00009 0.00030 0.00011 0.00041 1.92807 A12 2.04058 -0.00002 -0.00025 0.00024 -0.00001 2.04056 A13 1.81604 0.00003 0.00002 0.00019 0.00020 1.81625 A14 1.81666 -0.00011 -0.00034 -0.00006 -0.00040 1.81626 D1 -2.39987 0.00000 -0.00026 0.00074 0.00048 -2.39939 D2 1.75525 -0.00002 -0.00087 0.00093 0.00007 1.75532 D3 -0.31748 0.00001 -0.00028 0.00076 0.00048 -0.31701 D4 2.39960 0.00001 0.00037 -0.00060 -0.00023 2.39936 D5 -1.75486 0.00000 0.00069 -0.00112 -0.00043 -1.75529 D6 0.31752 -0.00002 0.00021 -0.00072 -0.00050 0.31701 D7 0.00009 0.00000 0.00008 -0.00010 -0.00002 0.00007 D8 -3.09298 0.00001 0.00028 -0.00008 0.00019 -3.09279 D9 3.09298 0.00001 -0.00022 0.00011 -0.00011 3.09287 D10 -0.00009 0.00002 -0.00002 0.00013 0.00011 0.00002 D11 0.19855 -0.00001 0.00022 -0.00054 -0.00032 0.19823 D12 -2.98328 0.00000 -0.00001 -0.00037 -0.00038 -2.98366 D13 -0.19854 0.00000 -0.00013 0.00040 0.00027 -0.19827 D14 2.98312 0.00001 0.00003 0.00043 0.00046 2.98358 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000623 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-2.410108D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0937 -DE/DX = -0.0002 ! ! R2 R(1,7) 1.104 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4282 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4275 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.3303 -DE/DX = -0.0002 ! ! 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 = 0.0001 ! ! A1 A(4,1,7) 110.9076 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7574 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.785 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4391 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4712 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4105 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5421 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.474 -DE/DX = 0.0 ! ! A9 A(5,2,8) 116.9313 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5851 -DE/DX = -0.0001 ! ! A11 A(2,3,9) 110.4464 -DE/DX = 0.0001 ! ! A12 A(6,3,9) 116.9164 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.0516 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.0867 -DE/DX = -0.0001 ! ! D1 D(4,1,8,2) -137.5025 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 100.5684 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -18.1905 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 137.4868 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -100.5458 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) 18.1924 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0053 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) -177.2146 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 177.2146 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) -0.0053 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) 11.3763 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) -170.9296 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) -11.3752 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) 170.9201 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037328 -0.038941 0.002494 2 6 0 1.080276 -0.702028 -0.095513 3 6 0 1.078951 0.628273 -0.096114 4 1 0 -1.792139 -0.039590 0.793908 5 1 0 1.869149 -1.430431 -0.195830 6 1 0 1.865812 1.358745 -0.197091 7 1 0 -1.511717 -0.040204 -0.994391 8 8 0 -0.200799 -1.189177 0.132245 9 8 0 -0.203336 1.112444 0.131128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221156 0.000000 3 C 2.221156 1.330302 0.000000 4 H 1.093653 3.079068 3.079178 0.000000 5 H 3.228496 1.078404 2.207401 4.039684 0.000000 6 H 3.228248 2.207752 1.078395 4.039558 2.789178 7 H 1.104004 2.822130 2.822290 1.810152 3.741749 8 O 1.428167 1.389367 2.234509 2.071645 2.109625 9 O 1.427507 2.234129 1.389359 2.071414 3.296712 6 7 8 9 6 H 0.000000 7 H 3.741717 0.000000 8 O 3.297158 2.075561 0.000000 9 O 2.109447 2.075392 2.301623 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 -1.136890 0.000396 -0.093868 2 6 0 0.981265 -0.665240 -0.031556 3 6 0 0.981567 0.665062 -0.031496 4 1 0 -1.949485 0.000293 0.638093 5 1 0 1.774606 -1.394562 -0.072239 6 1 0 1.774683 1.394617 -0.072160 7 1 0 -1.534399 0.000192 -1.123825 8 8 0 -0.313959 -1.150927 0.098225 9 8 0 -0.313674 1.150696 0.098231 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519806 8.5613496 4.5434068 ********************************************************************** 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 -- -19.17677 -19.17676 -10.29285 -10.23520 -10.23430 Alpha occ. eigenvalues -- -1.10939 -1.01369 -0.76947 -0.65002 -0.61316 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45212 -0.44142 -0.38870 Alpha occ. eigenvalues -- -0.36716 -0.35243 -0.33770 -0.19591 Alpha virt. eigenvalues -- 0.03790 0.11565 0.11923 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16675 0.19482 0.32413 0.39147 Alpha virt. eigenvalues -- 0.48287 0.51817 0.53327 0.54518 0.58046 Alpha virt. eigenvalues -- 0.60425 0.62291 0.66873 0.72946 0.80955 Alpha virt. eigenvalues -- 0.82779 0.83249 0.86842 0.89884 0.96007 Alpha virt. eigenvalues -- 1.00702 1.03430 1.05749 1.05955 1.15364 Alpha virt. eigenvalues -- 1.21343 1.28704 1.39392 1.44129 1.45441 Alpha virt. eigenvalues -- 1.51810 1.57128 1.68534 1.71649 1.86113 Alpha virt. eigenvalues -- 1.91144 1.93714 1.97962 1.99312 2.06397 Alpha virt. eigenvalues -- 2.14234 2.18734 2.24271 2.26758 2.37798 Alpha virt. eigenvalues -- 2.42052 2.52256 2.55128 2.68952 2.71605 Alpha virt. eigenvalues -- 2.72847 2.86873 2.90457 3.10246 3.91140 Alpha virt. eigenvalues -- 4.02932 4.14589 4.29387 4.33728 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17676 -10.29285 -10.23520 -10.23430 1 1 C 1S 0.00002 0.00002 0.99304 0.00001 0.00000 2 2S 0.00023 0.00028 0.04864 -0.00046 0.00000 3 2PX 0.00017 0.00021 0.00103 0.00016 0.00000 4 2PY 0.00033 -0.00026 0.00000 0.00000 0.00001 5 2PZ 0.00006 0.00007 0.00016 0.00008 0.00000 6 3S -0.00176 -0.00219 -0.01355 0.00268 0.00000 7 3PX -0.00048 -0.00059 -0.00058 0.00191 0.00000 8 3PY -0.00093 0.00075 0.00000 0.00000 0.00029 9 3PZ -0.00022 -0.00028 0.00044 -0.00030 0.00000 10 4XX 0.00011 0.00013 -0.00871 0.00026 0.00000 11 4YY 0.00023 0.00029 -0.00873 0.00005 0.00000 12 4ZZ 0.00003 0.00003 -0.00882 -0.00011 0.00000 13 4XY 0.00015 -0.00012 0.00000 0.00000 -0.00007 14 4XZ 0.00003 0.00003 0.00000 0.00008 0.00000 15 4YZ 0.00005 -0.00004 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00000 -0.00010 0.70096 0.70300 17 2S 0.00001 0.00028 -0.00034 0.03422 0.03501 18 2PX 0.00010 -0.00034 -0.00006 -0.00078 -0.00077 19 2PY -0.00003 -0.00015 -0.00015 -0.00042 0.00010 20 2PZ 0.00000 0.00005 0.00000 0.00003 0.00006 21 3S 0.00064 -0.00201 0.00055 -0.00467 -0.01147 22 3PX -0.00099 0.00134 -0.00114 0.00018 -0.00014 23 3PY 0.00020 0.00049 0.00080 0.00012 -0.00280 24 3PZ 0.00006 -0.00017 -0.00001 0.00005 -0.00001 25 4XX -0.00006 0.00011 0.00018 -0.00651 -0.00618 26 4YY -0.00013 0.00007 -0.00001 -0.00658 -0.00629 27 4ZZ -0.00004 0.00001 -0.00012 -0.00695 -0.00681 28 4XY 0.00003 0.00010 -0.00002 0.00002 -0.00004 29 4XZ 0.00001 -0.00001 0.00001 -0.00005 -0.00006 30 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00000 -0.00001 -0.00010 0.70267 -0.70129 32 2S 0.00027 0.00007 -0.00034 0.03431 -0.03492 33 2PX -0.00036 0.00003 -0.00006 -0.00078 0.00077 34 2PY 0.00014 0.00006 0.00015 0.00042 0.00010 35 2PZ 0.00004 0.00001 0.00000 0.00003 -0.00006 36 3S -0.00210 0.00019 0.00055 -0.00470 0.01146 37 3PX 0.00153 -0.00068 -0.00114 0.00018 0.00014 38 3PY -0.00043 -0.00030 -0.00080 -0.00011 -0.00280 39 3PZ -0.00018 0.00002 -0.00001 0.00005 0.00001 40 4XX 0.00012 -0.00004 0.00018 -0.00652 0.00616 41 4YY 0.00009 -0.00011 -0.00001 -0.00660 0.00627 42 4ZZ 0.00002 -0.00003 -0.00012 -0.00697 0.00679 43 4XY -0.00010 -0.00006 0.00002 -0.00002 -0.00004 44 4XZ -0.00001 0.00001 0.00001 -0.00005 0.00006 45 4YZ 0.00002 0.00001 0.00001 -0.00001 -0.00001 46 4 H 1S 0.00011 0.00013 -0.00019 -0.00001 0.00000 47 2S 0.00008 0.00011 0.00235 0.00035 0.00000 48 5 H 1S 0.00008 0.00008 0.00008 -0.00043 -0.00031 49 2S 0.00028 -0.00008 0.00066 0.00115 0.00121 50 6 H 1S 0.00006 0.00010 0.00008 -0.00043 0.00031 51 2S -0.00014 0.00026 0.00066 0.00115 -0.00120 52 7 H 1S 0.00008 0.00010 -0.00007 -0.00024 0.00000 53 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 54 8 O 1S -0.10841 0.98679 -0.00007 0.00004 -0.00005 55 2S -0.00274 0.02565 0.00000 0.00043 0.00011 56 2PX -0.00005 0.00029 0.00010 -0.00003 -0.00003 57 2PY -0.00012 0.00088 0.00001 0.00007 -0.00003 58 2PZ 0.00001 -0.00017 0.00001 -0.00004 0.00001 59 3S -0.00174 0.01279 0.00124 -0.00178 0.00047 60 3PX -0.00014 0.00024 -0.00058 -0.00030 -0.00073 61 3PY 0.00001 0.00040 -0.00046 -0.00099 -0.00019 62 3PZ 0.00007 -0.00007 -0.00001 0.00034 0.00005 63 4XX 0.00091 -0.00813 -0.00023 -0.00019 -0.00051 64 4YY 0.00087 -0.00818 -0.00054 0.00014 -0.00013 65 4ZZ 0.00093 -0.00807 0.00010 0.00040 0.00020 66 4XY -0.00001 0.00001 0.00024 -0.00011 -0.00028 67 4XZ -0.00002 -0.00001 -0.00002 0.00005 0.00009 68 4YZ 0.00000 0.00002 0.00011 0.00010 0.00004 69 9 O 1S 0.98679 0.10843 -0.00007 0.00004 0.00005 70 2S 0.02563 0.00290 0.00000 0.00043 -0.00011 71 2PX 0.00029 0.00002 0.00010 -0.00003 0.00003 72 2PY -0.00089 -0.00008 -0.00001 -0.00007 -0.00003 73 2PZ -0.00017 -0.00003 0.00001 -0.00004 -0.00001 74 3S 0.01287 0.00108 0.00123 -0.00178 -0.00048 75 3PX 0.00027 -0.00008 -0.00058 -0.00030 0.00073 76 3PY -0.00039 -0.00010 0.00046 0.00099 -0.00019 77 3PZ -0.00008 0.00005 -0.00001 0.00034 -0.00005 78 4XX -0.00814 -0.00088 -0.00023 -0.00019 0.00051 79 4YY -0.00817 -0.00093 -0.00054 0.00014 0.00013 80 4ZZ -0.00808 -0.00084 0.00010 0.00040 -0.00019 81 4XY -0.00001 0.00001 -0.00024 0.00011 -0.00028 82 4XZ 0.00000 -0.00002 -0.00002 0.00005 -0.00009 83 4YZ -0.00002 0.00000 -0.00011 -0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10939 -1.01369 -0.76947 -0.65002 -0.61316 1 1 C 1S -0.08253 -0.00002 0.11311 -0.12821 0.00016 2 2S 0.15891 0.00003 -0.23781 0.26930 -0.00032 3 2PX 0.08475 -0.00003 0.01016 -0.08633 0.00032 4 2PY 0.00017 -0.12695 -0.00012 0.00011 0.21814 5 2PZ 0.01568 -0.00001 -0.01363 -0.02189 0.00009 6 3S 0.02884 -0.00001 -0.16667 0.25458 -0.00035 7 3PX -0.01161 0.00000 0.01385 -0.03059 0.00009 8 3PY 0.00000 -0.00553 0.00000 0.00002 0.05634 9 3PZ -0.00605 -0.00001 0.00129 -0.01579 0.00003 10 4XX 0.00705 0.00000 0.00798 -0.00235 0.00000 11 4YY 0.00720 0.00001 -0.00380 -0.01342 0.00002 12 4ZZ -0.00952 0.00000 0.00175 0.00543 -0.00003 13 4XY 0.00004 -0.02447 -0.00002 0.00001 0.01824 14 4XZ 0.00282 0.00000 0.00048 -0.00378 0.00001 15 4YZ 0.00001 -0.00516 -0.00001 0.00001 0.00690 16 2 C 1S -0.05887 -0.04457 -0.13159 -0.06794 -0.09894 17 2S 0.10876 0.08536 0.26485 0.13740 0.20540 18 2PX -0.07558 -0.07502 0.00346 0.11514 0.00276 19 2PY 0.00973 -0.04791 0.08111 0.16419 -0.14875 20 2PZ 0.00606 0.00654 0.00351 -0.01957 0.00552 21 3S 0.03815 -0.01280 0.17510 0.10909 0.17884 22 3PX 0.00534 0.03691 0.01205 0.03222 0.02016 23 3PY -0.00229 -0.02735 0.00859 0.02791 -0.03954 24 3PZ -0.00109 -0.00275 -0.00093 -0.00668 -0.00049 25 4XX 0.01169 0.01445 -0.00542 -0.01368 0.00551 26 4YY -0.00127 -0.00834 0.00771 0.00668 -0.00350 27 4ZZ -0.00925 -0.00681 -0.01406 -0.00433 -0.01076 28 4XY 0.00252 0.00746 -0.00279 -0.01215 -0.00198 29 4XZ -0.00171 -0.00202 -0.00112 0.00266 -0.00225 30 4YZ -0.00059 -0.00085 -0.00018 0.00064 -0.00082 31 3 C 1S -0.05893 0.04442 -0.13168 -0.06777 0.09895 32 2S 0.10887 -0.08507 0.26503 0.13706 -0.20543 33 2PX -0.07570 0.07483 0.00331 0.11511 -0.00283 34 2PY -0.00965 -0.04792 -0.08099 -0.16446 -0.14871 35 2PZ 0.00607 -0.00652 0.00351 -0.01959 -0.00550 36 3S 0.03815 0.01291 0.17512 0.10873 -0.17889 37 3PX 0.00536 -0.03690 0.01210 0.03223 -0.02018 38 3PY 0.00230 -0.02734 -0.00850 -0.02792 -0.03956 39 3PZ -0.00109 0.00275 -0.00093 -0.00669 0.00050 40 4XX 0.01172 -0.01443 -0.00541 -0.01370 -0.00550 41 4YY -0.00129 0.00834 0.00770 0.00669 0.00350 42 4ZZ -0.00926 0.00679 -0.01407 -0.00431 0.01076 43 4XY -0.00253 0.00745 0.00278 0.01216 -0.00198 44 4XZ -0.00172 0.00201 -0.00112 0.00267 0.00224 45 4YZ 0.00059 -0.00085 0.00018 -0.00064 -0.00082 46 4 H 1S 0.02421 0.00002 -0.07767 0.11906 -0.00022 47 2S 0.00245 0.00002 -0.01669 0.03982 -0.00010 48 5 H 1S 0.01196 0.01360 0.07128 0.04558 0.12895 49 2S -0.00529 -0.01473 0.01204 0.01180 0.05314 50 6 H 1S 0.01198 -0.01357 0.07133 0.04535 -0.12899 51 2S -0.00528 0.01473 0.01202 0.01168 -0.05314 52 7 H 1S 0.02494 0.00002 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71 72 73 74 75 V V V V V Eigenvalues -- 2.52256 2.55128 2.68952 2.71605 2.72847 1 1 C 1S 0.00027 0.07818 0.00020 0.00292 -0.00008 2 2S -0.00129 -0.41792 0.00084 0.13882 -0.00108 3 2PX -0.00189 -0.58438 0.00007 0.07524 -0.00039 4 2PY 0.04049 -0.00076 0.69519 -0.00224 -0.16340 5 2PZ -0.00049 -0.12399 -0.00003 -0.00016 0.00003 6 3S -0.00741 -2.24525 -0.00350 -0.19045 0.00256 7 3PX -0.00254 -0.77758 -0.00053 0.17074 -0.00084 8 3PY -0.06887 0.00037 0.68724 -0.00055 0.10193 9 3PZ -0.00097 -0.19990 -0.00009 0.09043 -0.00046 10 4XX -0.00085 -0.37953 0.00104 0.50856 -0.00342 11 4YY -0.00030 -0.10787 -0.00154 -0.63974 0.00459 12 4ZZ 0.00168 0.64439 0.00093 0.13835 -0.00118 13 4XY -0.03895 0.00023 0.83695 -0.00154 -0.02350 14 4XZ -0.00137 -0.03552 -0.00023 0.12544 -0.00077 15 4YZ -0.28292 0.00099 0.13456 -0.00086 -0.05799 16 2 C 1S 0.00324 0.03434 0.01258 0.02246 -0.09748 17 2S 0.02770 -0.30982 -0.05239 -0.15984 0.34249 18 2PX -0.01636 0.28941 0.28066 0.30999 -0.28729 19 2PY -0.04689 0.11948 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0.02109 80 4ZZ 0.00275 -0.67400 0.58604 -0.27459 -0.29684 81 4XY 0.01511 0.01185 -0.13506 0.02183 -0.18767 82 4XZ -0.53065 -0.02280 -0.01767 0.05723 -0.06380 83 4YZ -0.00574 0.26809 -0.19569 0.03473 0.02819 76 77 78 79 80 V V V V V Eigenvalues -- 2.86873 2.90457 3.10246 3.91140 4.02932 1 1 C 1S -0.08227 0.00041 -0.00019 -0.11740 0.00001 2 2S 0.27903 -0.00260 -0.00017 0.91846 -0.00031 3 2PX 0.41612 -0.00300 -0.00012 -0.15530 0.00010 4 2PY -0.00083 -0.44470 -0.36184 0.00022 -0.08477 5 2PZ 0.11558 -0.00081 0.00005 -0.00836 0.00005 6 3S 2.02523 -0.01142 0.00208 -1.90390 -0.00289 7 3PX 0.42691 -0.00280 0.00026 -0.63114 -0.00103 8 3PY -0.00191 -0.54750 -0.63556 0.00053 -0.55999 9 3PZ 0.14128 -0.00097 -0.00002 -0.28492 -0.00012 10 4XX -0.30000 0.00110 -0.00108 -0.54280 0.00025 11 4YY 0.66401 -0.00325 0.00097 -0.37106 0.00067 12 4ZZ -0.44028 0.00229 -0.00072 -0.50857 0.00012 13 4XY -0.00105 -0.43483 -0.49950 0.00008 0.07873 14 4XZ 0.14660 -0.00110 0.00008 -0.00293 0.00009 15 4YZ -0.00114 -0.21889 -0.04508 -0.00002 0.06426 16 2 C 1S 0.01511 0.00762 0.03098 0.08065 0.04626 17 2S -0.22700 -0.00170 -0.22751 -0.53814 -0.39683 18 2PX 0.36524 0.27982 0.28617 -0.03228 -0.09524 19 2PY 0.08446 0.42064 0.23276 -0.02005 0.09208 20 2PZ -0.02573 -0.03443 -0.03670 0.01795 0.01304 21 3S -0.66839 -0.18586 -0.89200 -0.77338 2.88233 22 3PX 0.37825 0.50175 0.87387 0.36001 -2.01815 23 3PY 0.23506 0.15043 0.26671 0.04017 0.96270 24 3PZ -0.02870 -0.07112 -0.11524 -0.05528 0.14423 25 4XX -0.44893 -0.50968 -0.26817 0.37707 0.26931 26 4YY 0.19511 0.60710 0.21908 0.30339 0.30945 27 4ZZ 0.14700 0.00827 0.17837 0.38149 0.10430 28 4XY -0.12902 0.48992 -0.86550 0.13476 -0.05562 29 4XZ 0.03204 0.08095 0.08334 -0.00039 -0.01215 30 4YZ -0.00352 -0.04050 0.05763 -0.02417 0.00077 31 3 C 1S 0.01496 -0.00780 -0.03090 0.08058 -0.04596 32 2S -0.22709 0.00409 0.22727 -0.53812 0.39499 33 2PX 0.36218 -0.28372 -0.28597 -0.03247 0.09511 34 2PY -0.07980 0.42165 0.23262 0.02005 0.09218 35 2PZ -0.02533 0.03476 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2.06840 0.45145 1.96134 18 2PX 0.13551 0.02798 0.15455 19 2PY 0.13854 0.04823 -0.29107 20 2PZ -0.00256 -0.00320 -0.01759 21 3S 0.41086 0.22624 1.80441 22 3PX 0.13987 0.10638 0.08827 23 3PY 0.05814 -0.20328 0.38893 24 3PZ -0.03320 0.01253 -0.00844 25 4XX -1.34191 -0.29624 -1.44386 26 4YY -1.18731 -0.22620 -1.67814 27 4ZZ -1.18022 -0.19409 -1.19460 28 4XY 0.00522 -0.00648 -0.07174 29 4XZ 0.02114 -0.00314 0.03002 30 4YZ -0.01002 0.00645 0.00986 31 3 C 1S -0.31731 -0.04710 0.33204 32 2S 2.06926 0.45010 -1.96116 33 2PX 0.13557 0.02801 -0.15465 34 2PY -0.13833 -0.04847 -0.29107 35 2PZ -0.00256 -0.00321 0.01755 36 3S 0.41131 0.22136 -1.80483 37 3PX 0.13991 0.10809 -0.08776 38 3PY -0.05843 0.20514 0.38868 39 3PZ -0.03317 0.01242 0.00842 40 4XX -1.34246 -0.29529 1.44368 41 4YY -1.18815 -0.22501 1.67802 42 4ZZ -1.18078 -0.19307 1.19444 43 4XY -0.00536 0.00655 -0.07153 44 4XZ 0.02111 -0.00314 -0.03000 45 4YZ 0.01002 -0.00646 0.00992 46 4 H 1S 0.04422 0.10985 0.00003 47 2S 0.05770 -0.50518 0.00029 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0.00873 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70770 33 2PX 0.62547 34 2PY 0.77074 35 2PZ 0.64304 36 3S 0.44917 37 3PX 0.11665 38 3PY 0.16228 39 3PZ 0.43853 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00897 46 4 H 1S 0.53967 47 2S 0.30164 48 5 H 1S 0.52714 49 2S 0.30801 50 6 H 1S 0.52713 51 2S 0.30798 52 7 H 1S 0.53980 53 2S 0.32564 54 8 O 1S 1.99238 55 2S 0.90236 56 2PX 0.81763 57 2PY 0.96235 58 2PZ 1.13052 59 3S 1.00053 60 3PX 0.40392 61 3PY 0.56004 62 3PZ 0.68729 63 4XX 0.01029 64 4YY -0.00008 65 4ZZ -0.01418 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90232 71 2PX 0.81768 72 2PY 0.96257 73 2PZ 1.13056 74 3S 1.00024 75 3PX 0.40378 76 3PY 0.56001 77 3PZ 0.68722 78 4XX 0.01031 79 4YY -0.00009 80 4ZZ -0.01416 81 4XY 0.01075 82 4XZ 0.00486 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655051 -0.060678 -0.060733 0.370639 0.006378 0.006377 2 C -0.060678 4.824692 0.629313 0.004576 0.372549 -0.041776 3 C -0.060733 0.629313 4.824697 0.004579 -0.041801 0.372550 4 H 0.370639 0.004576 0.004579 0.593498 -0.000197 -0.000198 5 H 0.006378 0.372549 -0.041801 -0.000197 0.529482 0.000926 6 H 0.006377 -0.041776 0.372550 -0.000198 0.000926 0.529425 7 H 0.352090 0.007493 0.007492 -0.067038 -0.000051 -0.000051 8 O 0.264317 0.249823 -0.046091 -0.032262 -0.034812 0.002671 9 O 0.264606 -0.046148 0.249861 -0.032291 0.002675 -0.034817 7 8 9 1 C 0.352090 0.264317 0.264606 2 C 0.007493 0.249823 -0.046148 3 C 0.007492 -0.046091 0.249861 4 H -0.067038 -0.032262 -0.032291 5 H -0.000051 -0.034812 0.002675 6 H -0.000051 0.002671 -0.034817 7 H 0.673788 -0.054131 -0.054148 8 O -0.054131 8.165917 -0.042712 9 O -0.054148 -0.042712 8.165487 Mulliken charges: 1 1 C 0.201952 2 C 0.060156 3 C 0.060132 4 H 0.158694 5 H 0.164853 6 H 0.164892 7 H 0.134555 8 O -0.472721 9 O -0.472513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495201 2 C 0.225009 3 C 0.225024 8 O -0.472721 9 O -0.472513 Electronic spatial extent (au): = 296.4240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5952 Y= 0.0016 Z= -0.3879 Tot= 0.7105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0502 YY= -30.8531 ZZ= -29.5579 XY= -0.0008 XZ= -0.1004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7702 YY= -3.0327 ZZ= -1.7375 XY= -0.0008 XZ= -0.1004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0980 YYY= 0.0040 ZZZ= 0.8354 XYY= 6.3082 XXY= 0.0031 XXZ= 0.3961 XZZ= -3.2713 YZZ= 0.0004 YYZ= -0.3644 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6688 YYYY= -155.0215 ZZZZ= -35.1806 XXXY= 0.0036 XXXZ= -3.0427 YYYX= 0.0023 YYYZ= -0.0002 ZZZX= 0.1104 ZZZY= 0.0001 XXYY= -46.7598 XXZZ= -36.6592 YYZZ= -32.2946 XXYZ= 0.0005 YYXZ= -0.0880 ZZXY= 0.0000 N-N= 1.776671695188D+02 E-N=-9.803393312296D+02 KE= 2.647879870353D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176773 29.026973 2 O -19.176756 29.027048 3 O -10.292851 15.888550 4 O -10.235199 15.873870 5 O -10.234299 15.887496 6 O -1.109391 2.289724 7 O -1.013691 2.786291 8 O -0.769470 1.767320 9 O -0.650021 1.926314 10 O -0.613163 1.765341 11 O -0.539385 1.341896 12 O -0.505182 1.277662 13 O -0.452117 1.630972 14 O -0.441422 1.749306 15 O -0.388705 2.034754 16 O -0.367158 2.411923 17 O -0.352431 1.370486 18 O -0.337702 2.362484 19 O -0.195913 1.975582 20 V 0.037902 1.654348 21 V 0.115648 1.810621 22 V 0.119230 1.062054 23 V 0.130581 1.303625 24 V 0.141145 1.851336 25 V 0.166520 1.456357 26 V 0.166752 1.210452 27 V 0.194821 2.514567 28 V 0.324134 1.769173 29 V 0.391469 2.411411 30 V 0.482868 1.804589 31 V 0.518174 2.098925 32 V 0.533265 2.401823 33 V 0.545179 2.660824 34 V 0.580455 1.856264 35 V 0.604246 2.568190 36 V 0.622915 2.167827 37 V 0.668725 2.012363 38 V 0.729460 2.130047 39 V 0.809554 2.682605 40 V 0.827786 2.796670 41 V 0.832490 2.634020 42 V 0.868419 2.432646 43 V 0.898840 2.691662 44 V 0.960071 3.301436 45 V 1.007023 2.496815 46 V 1.034304 2.499155 47 V 1.057489 3.079379 48 V 1.059554 2.787423 49 V 1.153636 2.737883 50 V 1.213425 2.662434 51 V 1.287039 3.091208 52 V 1.393920 2.491850 53 V 1.441287 2.704829 54 V 1.454414 2.736933 55 V 1.518099 2.852447 56 V 1.571281 2.712121 57 V 1.685343 2.815608 58 V 1.716486 2.747344 59 V 1.861128 3.318487 60 V 1.911439 3.617715 61 V 1.937145 3.621412 62 V 1.979622 3.841697 63 V 1.993120 3.554094 64 V 2.063967 3.605234 65 V 2.142344 3.557349 66 V 2.187344 3.889459 67 V 2.242714 3.531743 68 V 2.267576 3.591250 69 V 2.377981 3.637101 70 V 2.420524 3.728375 71 V 2.522559 3.775816 72 V 2.551276 4.350401 73 V 2.689517 4.423649 74 V 2.716046 4.284254 75 V 2.728466 4.876329 76 V 2.868728 4.609237 77 V 2.904569 4.699615 78 V 3.102460 4.777141 79 V 3.911401 10.626710 80 V 4.029317 11.035551 81 V 4.145892 10.298952 82 V 4.293874 10.139425 83 V 4.337281 10.004272 Total kinetic energy from orbitals= 2.647879870353D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C3H4O2|MPG15|22-Fe b-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral =grid=ultrafine pop=full||react_2_reopt_2||0,1|C,-1.0373280735,-0.0389 407458,0.002493901|C,1.0802756908,-0.7020276319,-0.0955132391|C,1.0789 506051,0.628273105,-0.0961135897|H,-1.7921390425,-0.0395901992,0.79390 83316|H,1.8691488506,-1.4304310696,-0.1958297429|H,1.8658122483,1.3587 44782,-0.1970909968|H,-1.5117166343,-0.0402038313,-0.9943909735|O,-0.2 007985141,-1.1891770814,0.1322450896|O,-0.2033359605,1.1124439921,0.13 11281198||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104789|RMSD=3.69 1e-009|RMSF=1.087e-004|Dipole=0.2219527,0.0008253,-0.1699257|Quadrupol e=3.5075019,-2.254746,-1.2527559,0.0062628,-0.4392333,0.0000047|PG=C01 [X(C3H4O2)]||@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 7 minutes 6.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 12:57:34 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" --------------- react_2_reopt_2 --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0373280735,-0.0389407458,0.002493901 C,0,1.0802756908,-0.7020276319,-0.0955132391 C,0,1.0789506051,0.628273105,-0.0961135897 H,0,-1.7921390425,-0.0395901992,0.7939083316 H,0,1.8691488506,-1.4304310696,-0.1958297429 H,0,1.8658122483,1.358744782,-0.1970909968 H,0,-1.5117166343,-0.0402038313,-0.9943909735 O,0,-0.2007985141,-1.1891770814,0.1322450896 O,0,-0.2033359605,1.1124439921,0.1311281198 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0937 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.104 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4282 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4275 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3303 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) 110.9076 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.7574 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.785 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.4391 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4105 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5421 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.474 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 116.9313 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5851 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.4464 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 116.9164 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 104.0516 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 104.0867 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -137.5025 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 100.5684 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) -18.1905 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 137.4868 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -100.5458 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) 18.1924 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0053 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) -177.2146 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 177.2146 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) -0.0053 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) 11.3763 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) -170.9296 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,1) -11.3752 calculate D2E/DX2 analytically ! ! D14 D(6,3,9,1) 170.9201 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 -1.037328 -0.038941 0.002494 2 6 0 1.080276 -0.702028 -0.095513 3 6 0 1.078951 0.628273 -0.096114 4 1 0 -1.792139 -0.039590 0.793908 5 1 0 1.869149 -1.430431 -0.195830 6 1 0 1.865812 1.358745 -0.197091 7 1 0 -1.511717 -0.040204 -0.994391 8 8 0 -0.200799 -1.189177 0.132245 9 8 0 -0.203336 1.112444 0.131128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221156 0.000000 3 C 2.221156 1.330302 0.000000 4 H 1.093653 3.079068 3.079178 0.000000 5 H 3.228496 1.078404 2.207401 4.039684 0.000000 6 H 3.228248 2.207752 1.078395 4.039558 2.789178 7 H 1.104004 2.822130 2.822290 1.810152 3.741749 8 O 1.428167 1.389367 2.234509 2.071645 2.109625 9 O 1.427507 2.234129 1.389359 2.071414 3.296712 6 7 8 9 6 H 0.000000 7 H 3.741717 0.000000 8 O 3.297158 2.075561 0.000000 9 O 2.109447 2.075392 2.301623 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 -1.136890 0.000396 -0.093868 2 6 0 0.981265 -0.665240 -0.031556 3 6 0 0.981567 0.665062 -0.031496 4 1 0 -1.949485 0.000293 0.638093 5 1 0 1.774606 -1.394562 -0.072239 6 1 0 1.774683 1.394617 -0.072160 7 1 0 -1.534399 0.000192 -1.123825 8 8 0 -0.313959 -1.150927 0.098225 9 8 0 -0.313674 1.150696 0.098231 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519806 8.5613496 4.5434068 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.148411081674 0.000748435612 -0.177384015506 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 -2.148411081674 0.000748435612 -0.177384015506 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 -2.148411081674 0.000748435612 -0.177384015506 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.148411081674 0.000748435612 -0.177384015506 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.854322267441 -1.257120661466 -0.059631406219 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 1.854322267441 -1.257120661466 -0.059631406219 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 1.854322267441 -1.257120661466 -0.059631406219 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.854322267441 -1.257120661466 -0.059631406219 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.854893492033 1.256784841469 -0.059519300827 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 1.854893492033 1.256784841469 -0.059519300827 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 1.854893492033 1.256784841469 -0.059519300827 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.854893492033 1.256784841469 -0.059519300827 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.683993188507 0.000554253701 1.205820763185 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 -3.683993188507 0.000554253701 1.205820763185 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.353519689064 -2.635339473000 -0.136512467370 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 3.353519689064 -2.635339473000 -0.136512467370 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.353665593593 2.635443329105 -0.136362116509 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 3.353665593593 2.635443329105 -0.136362116509 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.899593524515 0.000362140670 -2.123721574955 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 -2.899593524515 0.000362140670 -2.123721574955 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -0.593295736684 -2.174936802844 0.185618273269 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 -0.593295736684 -2.174936802844 0.185618273269 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 -0.593295736684 -2.174936802844 0.185618273269 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -0.593295736684 -2.174936802844 0.185618273269 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -0.592757592871 2.174499809824 0.185629693100 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 -0.592757592871 2.174499809824 0.185629693100 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 -0.592757592871 2.174499809824 0.185629693100 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -0.592757592871 2.174499809824 0.185629693100 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 177.6671695188 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_2_reopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110478911 A.U. after 1 cycles NFock= 1 Conv=0.15D-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= 4.57D+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 4.68D-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= 4.30D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.52D-13 9.75D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 156 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 -- -19.17677 -19.17676 -10.29285 -10.23520 -10.23430 Alpha occ. eigenvalues -- -1.10939 -1.01369 -0.76947 -0.65002 -0.61316 Alpha occ. eigenvalues -- -0.53938 -0.50518 -0.45212 -0.44142 -0.38870 Alpha occ. eigenvalues -- -0.36716 -0.35243 -0.33770 -0.19591 Alpha virt. eigenvalues -- 0.03790 0.11565 0.11923 0.13058 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16675 0.19482 0.32413 0.39147 Alpha virt. eigenvalues -- 0.48287 0.51817 0.53327 0.54518 0.58046 Alpha virt. eigenvalues -- 0.60425 0.62291 0.66873 0.72946 0.80955 Alpha virt. eigenvalues -- 0.82779 0.83249 0.86842 0.89884 0.96007 Alpha virt. eigenvalues -- 1.00702 1.03430 1.05749 1.05955 1.15364 Alpha virt. eigenvalues -- 1.21343 1.28704 1.39392 1.44129 1.45441 Alpha virt. eigenvalues -- 1.51810 1.57128 1.68534 1.71649 1.86113 Alpha virt. eigenvalues -- 1.91144 1.93714 1.97962 1.99312 2.06397 Alpha virt. eigenvalues -- 2.14234 2.18734 2.24271 2.26758 2.37798 Alpha virt. eigenvalues -- 2.42052 2.52256 2.55128 2.68952 2.71605 Alpha virt. eigenvalues -- 2.72847 2.86873 2.90457 3.10246 3.91140 Alpha virt. eigenvalues -- 4.02932 4.14589 4.29387 4.33728 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17676 -10.29285 -10.23520 -10.23430 1 1 C 1S 0.00002 0.00002 0.99304 0.00001 0.00000 2 2S 0.00023 0.00028 0.04864 -0.00046 0.00000 3 2PX 0.00017 0.00021 0.00103 0.00016 0.00000 4 2PY 0.00033 -0.00026 0.00000 0.00000 0.00001 5 2PZ 0.00006 0.00007 0.00016 0.00008 0.00000 6 3S -0.00175 -0.00219 -0.01355 0.00268 0.00000 7 3PX -0.00048 -0.00059 -0.00058 0.00191 0.00000 8 3PY -0.00093 0.00074 0.00000 0.00000 0.00029 9 3PZ -0.00022 -0.00028 0.00044 -0.00030 0.00000 10 4XX 0.00011 0.00013 -0.00871 0.00026 0.00000 11 4YY 0.00023 0.00029 -0.00873 0.00005 0.00000 12 4ZZ 0.00003 0.00003 -0.00882 -0.00011 0.00000 13 4XY 0.00015 -0.00012 0.00000 0.00000 -0.00007 14 4XZ 0.00003 0.00003 0.00000 0.00008 0.00000 15 4YZ 0.00005 -0.00004 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00000 -0.00010 0.70092 0.70304 17 2S 0.00001 0.00028 -0.00034 0.03422 0.03501 18 2PX 0.00010 -0.00034 -0.00006 -0.00078 -0.00077 19 2PY -0.00003 -0.00015 -0.00015 -0.00042 0.00010 20 2PZ 0.00000 0.00005 0.00000 0.00003 0.00006 21 3S 0.00064 -0.00201 0.00055 -0.00467 -0.01147 22 3PX -0.00099 0.00134 -0.00114 0.00018 -0.00014 23 3PY 0.00020 0.00049 0.00080 0.00012 -0.00280 24 3PZ 0.00006 -0.00017 -0.00001 0.00005 -0.00001 25 4XX -0.00006 0.00011 0.00018 -0.00651 -0.00618 26 4YY -0.00013 0.00007 -0.00001 -0.00658 -0.00629 27 4ZZ -0.00004 0.00001 -0.00012 -0.00695 -0.00681 28 4XY 0.00003 0.00010 -0.00002 0.00002 -0.00004 29 4XZ 0.00001 -0.00001 0.00001 -0.00005 -0.00006 30 4YZ 0.00000 -0.00002 -0.00001 0.00001 -0.00001 31 3 C 1S 0.00000 -0.00001 -0.00010 0.70270 -0.70125 32 2S 0.00027 0.00007 -0.00034 0.03431 -0.03492 33 2PX -0.00036 0.00003 -0.00006 -0.00078 0.00077 34 2PY 0.00014 0.00006 0.00015 0.00042 0.00010 35 2PZ 0.00004 0.00001 0.00000 0.00003 -0.00006 36 3S -0.00210 0.00018 0.00055 -0.00470 0.01146 37 3PX 0.00153 -0.00068 -0.00114 0.00018 0.00014 38 3PY -0.00043 -0.00030 -0.00080 -0.00011 -0.00280 39 3PZ -0.00018 0.00002 -0.00001 0.00005 0.00001 40 4XX 0.00012 -0.00004 0.00018 -0.00652 0.00616 41 4YY 0.00009 -0.00011 -0.00001 -0.00660 0.00627 42 4ZZ 0.00002 -0.00003 -0.00012 -0.00697 0.00679 43 4XY -0.00010 -0.00006 0.00002 -0.00002 -0.00004 44 4XZ -0.00001 0.00001 0.00001 -0.00005 0.00006 45 4YZ 0.00002 0.00001 0.00001 -0.00001 -0.00001 46 4 H 1S 0.00011 0.00013 -0.00019 -0.00001 0.00000 47 2S 0.00008 0.00011 0.00235 0.00035 0.00000 48 5 H 1S 0.00008 0.00008 0.00008 -0.00043 -0.00031 49 2S 0.00028 -0.00008 0.00066 0.00115 0.00121 50 6 H 1S 0.00006 0.00010 0.00008 -0.00043 0.00031 51 2S -0.00014 0.00026 0.00066 0.00115 -0.00120 52 7 H 1S 0.00008 0.00010 -0.00007 -0.00024 0.00000 53 2S -0.00001 -0.00001 0.00285 -0.00005 0.00000 54 8 O 1S -0.10932 0.98669 -0.00007 0.00004 -0.00005 55 2S -0.00276 0.02565 0.00000 0.00043 0.00011 56 2PX -0.00005 0.00029 0.00010 -0.00003 -0.00003 57 2PY -0.00012 0.00088 0.00001 0.00007 -0.00003 58 2PZ 0.00001 -0.00017 0.00001 -0.00004 0.00001 59 3S -0.00175 0.01279 0.00124 -0.00178 0.00047 60 3PX -0.00014 0.00024 -0.00058 -0.00030 -0.00073 61 3PY 0.00001 0.00040 -0.00046 -0.00099 -0.00019 62 3PZ 0.00007 -0.00007 -0.00001 0.00034 0.00005 63 4XX 0.00091 -0.00813 -0.00023 -0.00019 -0.00051 64 4YY 0.00088 -0.00818 -0.00054 0.00014 -0.00013 65 4ZZ 0.00094 -0.00807 0.00010 0.00040 0.00020 66 4XY -0.00001 0.00001 0.00024 -0.00011 -0.00028 67 4XZ -0.00002 -0.00001 -0.00002 0.00005 0.00009 68 4YZ 0.00000 0.00002 0.00011 0.00010 0.00004 69 9 O 1S 0.98669 0.10935 -0.00007 0.00004 0.00005 70 2S 0.02563 0.00292 0.00000 0.00043 -0.00011 71 2PX 0.00029 0.00002 0.00010 -0.00003 0.00003 72 2PY -0.00089 -0.00008 -0.00001 -0.00007 -0.00003 73 2PZ -0.00017 -0.00003 0.00001 -0.00004 -0.00001 74 3S 0.01286 0.00109 0.00123 -0.00178 -0.00048 75 3PX 0.00027 -0.00008 -0.00058 -0.00030 0.00073 76 3PY -0.00039 -0.00010 0.00046 0.00099 -0.00019 77 3PZ -0.00008 0.00005 -0.00001 0.00034 -0.00005 78 4XX -0.00814 -0.00089 -0.00023 -0.00019 0.00051 79 4YY -0.00817 -0.00093 -0.00054 0.00014 0.00013 80 4ZZ -0.00808 -0.00085 0.00010 0.00040 -0.00019 81 4XY -0.00001 0.00001 -0.00024 0.00011 -0.00028 82 4XZ 0.00000 -0.00002 -0.00002 0.00005 -0.00009 83 4YZ -0.00002 0.00000 -0.00011 -0.00010 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10939 -1.01369 -0.76947 -0.65002 -0.61316 1 1 C 1S -0.08253 -0.00002 0.11311 -0.12821 0.00016 2 2S 0.15891 0.00003 -0.23781 0.26930 -0.00032 3 2PX 0.08475 -0.00003 0.01016 -0.08633 0.00032 4 2PY 0.00017 -0.12695 -0.00012 0.00011 0.21814 5 2PZ 0.01568 -0.00001 -0.01363 -0.02189 0.00009 6 3S 0.02884 -0.00001 -0.16667 0.25458 -0.00035 7 3PX -0.01161 0.00000 0.01385 -0.03059 0.00009 8 3PY 0.00000 -0.00553 0.00000 0.00002 0.05634 9 3PZ -0.00605 -0.00001 0.00129 -0.01579 0.00003 10 4XX 0.00705 0.00000 0.00798 -0.00235 0.00000 11 4YY 0.00720 0.00001 -0.00380 -0.01342 0.00002 12 4ZZ -0.00952 0.00000 0.00175 0.00543 -0.00003 13 4XY 0.00004 -0.02447 -0.00002 0.00001 0.01824 14 4XZ 0.00282 0.00000 0.00048 -0.00378 0.00001 15 4YZ 0.00001 -0.00516 -0.00001 0.00001 0.00690 16 2 C 1S -0.05887 -0.04457 -0.13159 -0.06794 -0.09894 17 2S 0.10876 0.08536 0.26485 0.13740 0.20540 18 2PX -0.07558 -0.07502 0.00346 0.11514 0.00276 19 2PY 0.00973 -0.04791 0.08111 0.16419 -0.14875 20 2PZ 0.00606 0.00654 0.00351 -0.01957 0.00552 21 3S 0.03815 -0.01280 0.17510 0.10909 0.17884 22 3PX 0.00534 0.03691 0.01205 0.03222 0.02016 23 3PY -0.00229 -0.02735 0.00859 0.02791 -0.03954 24 3PZ -0.00109 -0.00275 -0.00093 -0.00668 -0.00049 25 4XX 0.01169 0.01445 -0.00542 -0.01368 0.00551 26 4YY -0.00127 -0.00834 0.00771 0.00668 -0.00350 27 4ZZ -0.00925 -0.00681 -0.01406 -0.00433 -0.01076 28 4XY 0.00252 0.00746 -0.00279 -0.01215 -0.00198 29 4XZ -0.00171 -0.00202 -0.00112 0.00266 -0.00225 30 4YZ -0.00059 -0.00085 -0.00018 0.00064 -0.00082 31 3 C 1S -0.05893 0.04442 -0.13168 -0.06777 0.09895 32 2S 0.10887 -0.08507 0.26503 0.13706 -0.20543 33 2PX -0.07570 0.07483 0.00331 0.11511 -0.00283 34 2PY -0.00965 -0.04792 -0.08099 -0.16446 -0.14871 35 2PZ 0.00607 -0.00652 0.00351 -0.01959 -0.00550 36 3S 0.03815 0.01291 0.17512 0.10873 -0.17889 37 3PX 0.00536 -0.03690 0.01210 0.03223 -0.02018 38 3PY 0.00230 -0.02734 -0.00850 -0.02792 -0.03956 39 3PZ -0.00109 0.00275 -0.00093 -0.00669 0.00050 40 4XX 0.01172 -0.01443 -0.00541 -0.01370 -0.00550 41 4YY -0.00129 0.00834 0.00770 0.00669 0.00350 42 4ZZ -0.00926 0.00679 -0.01407 -0.00431 0.01076 43 4XY -0.00253 0.00745 0.00278 0.01216 -0.00198 44 4XZ -0.00172 0.00201 -0.00112 0.00267 0.00224 45 4YZ 0.00059 -0.00085 0.00018 -0.00064 -0.00082 46 4 H 1S 0.02421 0.00002 -0.07767 0.11906 -0.00022 47 2S 0.00245 0.00002 -0.01669 0.03982 -0.00010 48 5 H 1S 0.01196 0.01360 0.07128 0.04558 0.12895 49 2S -0.00529 -0.01473 0.01204 0.01180 0.05314 50 6 H 1S 0.01198 -0.01357 0.07133 0.04535 -0.12899 51 2S -0.00528 0.01473 0.01202 0.01168 -0.05314 52 7 H 1S 0.02494 0.00002 -0.06698 0.11630 -0.00022 53 2S -0.00168 0.00001 -0.01241 0.03109 -0.00009 54 8 O 1S -0.13009 -0.15229 0.02056 0.07082 0.02777 55 2S 0.28263 0.33505 -0.04954 -0.16681 -0.06546 56 2PX 0.02430 0.03393 0.15624 -0.11025 0.25318 57 2PY 0.08764 0.06206 -0.03182 0.08969 -0.05721 58 2PZ -0.01461 -0.01592 0.00376 -0.01787 0.00520 59 3S 0.28181 0.35713 -0.05035 -0.21270 -0.08206 60 3PX 0.00836 0.02419 0.07404 -0.04192 0.12095 61 3PY 0.05236 0.03828 -0.01266 0.05057 -0.02375 62 3PZ -0.00752 -0.00901 0.00104 -0.00867 0.00155 63 4XX 0.00330 0.00485 0.00584 -0.00031 0.00922 64 4YY 0.00783 -0.00002 -0.00574 0.01011 -0.00424 65 4ZZ -0.00902 -0.00861 -0.00149 -0.00075 -0.00040 66 4XY -0.00045 0.00173 0.01557 -0.00322 0.01034 67 4XZ -0.00036 -0.00079 -0.00264 0.00074 -0.00300 68 4YZ -0.00308 -0.00234 0.00087 -0.00283 0.00084 69 9 O 1S -0.13038 0.15203 0.02052 0.07080 -0.02783 70 2S 0.28329 -0.33449 -0.04947 -0.16677 0.06563 71 2PX 0.02426 -0.03375 0.15659 -0.11071 -0.25310 72 2PY -0.08781 0.06193 0.03187 -0.08980 -0.05710 73 2PZ -0.01466 0.01591 0.00377 -0.01789 -0.00517 74 3S 0.28242 -0.35651 -0.05018 -0.21265 0.08224 75 3PX 0.00836 -0.02413 0.07419 -0.04213 -0.12089 76 3PY -0.05242 0.03816 0.01263 -0.05063 -0.02366 77 3PZ -0.00754 0.00900 0.00104 -0.00868 -0.00153 78 4XX 0.00331 -0.00484 0.00584 -0.00032 -0.00922 79 4YY 0.00783 0.00004 -0.00574 0.01012 0.00421 80 4ZZ -0.00903 0.00858 -0.00150 -0.00075 0.00040 81 4XY 0.00045 0.00172 -0.01559 0.00324 0.01032 82 4XZ -0.00036 0.00078 -0.00265 0.00075 0.00300 83 4YZ 0.00308 -0.00234 -0.00087 0.00283 0.00084 11 12 13 14 15 O O O O O Eigenvalues -- -0.53938 -0.50518 -0.45212 -0.44142 -0.38870 1 1 C 1S 0.01372 0.00991 -0.00012 0.02616 0.04127 2 2S -0.02987 -0.01883 0.00022 -0.05363 -0.10342 3 2PX 0.21843 -0.02063 -0.00172 0.31809 -0.16285 4 2PY -0.00015 -0.00001 -0.21549 -0.00097 0.00024 5 2PZ 0.00345 0.37793 0.00000 -0.00291 -0.05748 6 3S -0.04740 -0.03461 0.00035 -0.07007 -0.11121 7 3PX 0.07516 -0.01868 -0.00064 0.12329 -0.06814 8 3PY -0.00008 -0.00001 -0.09761 -0.00055 0.00014 9 3PZ -0.00748 0.16045 0.00002 -0.00390 -0.02494 10 4XX 0.01355 0.00286 0.00006 -0.01454 -0.01272 11 4YY 0.00145 0.00410 -0.00017 0.03466 0.01138 12 4ZZ -0.01122 -0.00717 0.00011 -0.02050 0.00409 13 4XY -0.00001 0.00000 -0.00968 -0.00002 0.00001 14 4XZ 0.00620 -0.00361 -0.00004 0.00758 -0.00344 15 4YZ 0.00000 0.00001 -0.00377 -0.00002 -0.00001 16 2 C 1S 0.01231 -0.00416 -0.04032 0.00764 -0.01414 17 2S -0.02486 0.00816 0.08131 -0.02111 0.03039 18 2PX -0.16316 0.04972 0.24031 0.21707 0.00854 19 2PY 0.22258 0.05591 -0.07574 0.01815 0.31497 20 2PZ 0.00267 0.09565 -0.02969 -0.06331 -0.02044 21 3S -0.05680 0.00462 0.12752 -0.02031 0.05027 22 3PX -0.04472 0.01749 0.06827 0.07676 0.01206 23 3PY 0.06620 0.01498 -0.00353 0.00890 0.07168 24 3PZ -0.00053 0.04521 -0.01240 -0.02790 -0.01036 25 4XX 0.00070 -0.00463 -0.00664 -0.00167 -0.02054 26 4YY -0.00330 0.00115 0.00508 0.00222 0.00869 27 4ZZ 0.00007 0.00140 -0.00136 0.00253 0.00129 28 4XY -0.00465 -0.00248 -0.02942 -0.00830 0.01076 29 4XZ 0.00072 -0.00902 0.00318 0.00415 0.00239 30 4YZ 0.00019 0.00244 0.00325 -0.00035 -0.00127 31 3 C 1S 0.01229 -0.00420 0.04030 0.00791 -0.01419 32 2S -0.02481 0.00825 -0.08122 -0.02164 0.03051 33 2PX -0.16329 0.04976 -0.24231 0.21458 0.00858 34 2PY -0.22252 -0.05586 -0.07564 -0.01879 -0.31490 35 2PZ 0.00267 0.09569 0.03029 -0.06303 -0.02056 36 3S -0.05685 0.00471 -0.12741 -0.02120 0.05048 37 3PX -0.04468 0.01752 -0.06895 0.07609 0.01204 38 3PY -0.06614 -0.01496 -0.00343 -0.00899 -0.07167 39 3PZ -0.00053 0.04523 0.01266 -0.02779 -0.01043 40 4XX 0.00072 -0.00464 0.00665 -0.00160 -0.02054 41 4YY -0.00333 0.00115 -0.00510 0.00217 0.00868 42 4ZZ 0.00007 0.00140 0.00134 0.00253 0.00128 43 4XY 0.00464 0.00249 -0.02952 0.00801 -0.01073 44 4XZ 0.00072 -0.00903 -0.00322 0.00412 0.00240 45 4YZ -0.00019 -0.00243 0.00325 0.00038 0.00127 46 4 H 1S -0.08935 0.12554 0.00092 -0.17811 -0.00056 47 2S -0.05164 0.07364 0.00066 -0.12819 0.02078 48 5 H 1S -0.14356 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0.10197 24 3PZ 0.01249 -0.27125 -0.08439 0.34219 0.10477 25 4XX 0.46785 -0.13568 0.00970 -0.07946 0.07628 26 4YY -0.04534 -0.09640 0.23813 -0.08409 0.03339 27 4ZZ -0.51936 0.22900 -0.36295 0.14334 -0.14210 28 4XY 0.00267 -0.17082 0.05580 -0.03199 -0.00510 29 4XZ -0.11937 0.15392 0.32825 -0.46564 -0.29505 30 4YZ -0.18142 -0.51308 0.12997 0.40350 -0.05199 31 3 C 1S 0.03411 -0.02817 -0.03097 -0.00925 -0.01600 32 2S 0.50022 -0.26499 -0.20758 -0.07124 -0.04515 33 2PX -0.22625 0.08200 -0.01932 0.01876 -0.04085 34 2PY -0.03977 -0.11285 0.18490 -0.06070 0.09181 35 2PZ 0.04542 0.07119 -0.05398 -0.09400 0.05256 36 3S -1.57839 2.06732 0.38852 0.66728 0.24654 37 3PX 0.61522 -0.95511 -0.29272 -0.32238 -0.23654 38 3PY 0.66055 -1.03192 -0.20590 -0.32879 -0.09813 39 3PZ -0.01226 0.27023 -0.08882 -0.34111 0.10746 40 4XX -0.46788 0.13569 0.00877 0.07995 0.07571 41 4YY 0.04738 0.10129 0.23670 0.08429 0.03223 42 4ZZ 0.51636 -0.23605 -0.36068 -0.14415 -0.14059 43 4XY 0.00411 -0.17120 -0.05329 -0.03193 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71 72 73 74 75 V V V V V Eigenvalues -- 2.52256 2.55128 2.68952 2.71605 2.72847 1 1 C 1S 0.00027 0.07818 0.00020 0.00292 -0.00008 2 2S -0.00129 -0.41792 0.00084 0.13882 -0.00108 3 2PX -0.00189 -0.58438 0.00007 0.07524 -0.00039 4 2PY 0.04049 -0.00076 0.69519 -0.00224 -0.16340 5 2PZ -0.00049 -0.12399 -0.00003 -0.00016 0.00003 6 3S -0.00741 -2.24525 -0.00350 -0.19045 0.00256 7 3PX -0.00254 -0.77758 -0.00053 0.17074 -0.00084 8 3PY -0.06887 0.00037 0.68724 -0.00055 0.10193 9 3PZ -0.00097 -0.19990 -0.00009 0.09043 -0.00046 10 4XX -0.00085 -0.37953 0.00104 0.50856 -0.00342 11 4YY -0.00030 -0.10787 -0.00154 -0.63974 0.00459 12 4ZZ 0.00168 0.64439 0.00093 0.13835 -0.00118 13 4XY -0.03895 0.00023 0.83695 -0.00154 -0.02350 14 4XZ -0.00137 -0.03552 -0.00023 0.12544 -0.00077 15 4YZ -0.28292 0.00099 0.13456 -0.00086 -0.05799 16 2 C 1S 0.00324 0.03434 0.01258 0.02246 -0.09748 17 2S 0.02770 -0.30982 -0.05239 -0.15984 0.34249 18 2PX -0.01636 0.28941 0.28066 0.30999 -0.28729 19 2PY -0.04689 0.11948 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0.00000 0.00000 51 52 53 54 55 51 2S 0.11906 52 7 H 1S 0.00000 0.22357 53 2S -0.00004 0.12289 0.20445 54 8 O 1S 0.00000 0.00000 0.00001 2.07554 55 2S 0.00003 -0.00004 -0.00033 -0.04170 0.50670 56 2PX 0.00011 -0.00006 -0.00116 0.00000 0.00000 57 2PY 0.00015 -0.00003 -0.00103 0.00000 0.00000 58 2PZ 0.00000 -0.00020 -0.00634 0.00000 0.00000 59 3S 0.00003 -0.00156 -0.00155 -0.04053 0.44886 60 3PX 0.00093 -0.00137 -0.00404 0.00000 0.00000 61 3PY 0.00135 -0.00061 -0.00346 0.00000 0.00000 62 3PZ -0.00001 -0.00519 -0.02720 0.00000 0.00000 63 4XX -0.00001 0.00001 0.00008 -0.00060 0.00164 64 4YY 0.00003 0.00000 -0.00024 -0.00043 -0.00420 65 4ZZ 0.00000 0.00001 0.00006 -0.00038 -0.00580 66 4XY 0.00000 0.00001 -0.00003 0.00000 0.00000 67 4XZ 0.00000 0.00006 0.00018 0.00000 0.00000 68 4YZ 0.00000 0.00001 -0.00013 0.00000 0.00000 69 9 O 1S 0.00017 0.00000 0.00001 0.00000 0.00000 70 2S -0.00253 -0.00004 -0.00033 0.00000 0.00000 71 2PX -0.00349 -0.00006 -0.00116 0.00000 0.00000 72 2PY -0.00018 -0.00003 -0.00103 0.00000 -0.00001 73 2PZ -0.00007 -0.00020 -0.00634 0.00000 0.00000 74 3S -0.01412 -0.00156 -0.00155 -0.00001 0.00034 75 3PX -0.00925 -0.00137 -0.00404 0.00000 0.00000 76 3PY -0.00052 -0.00061 -0.00344 0.00003 -0.00065 77 3PZ -0.00033 -0.00520 -0.02723 0.00000 0.00000 78 4XX 0.00036 0.00001 0.00008 0.00000 0.00000 79 4YY 0.00015 0.00000 -0.00024 0.00000 0.00000 80 4ZZ 0.00012 0.00001 0.00006 0.00000 0.00000 81 4XY 0.00007 0.00001 -0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00006 0.00018 0.00000 0.00000 83 4YZ 0.00000 0.00001 -0.00013 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53915 57 2PY 0.00000 0.66468 58 2PZ 0.00000 0.00000 0.82407 59 3S 0.00000 0.00000 0.00000 0.73087 60 3PX 0.14003 0.00000 0.00000 0.00000 0.14730 61 3PY 0.00000 0.21208 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29536 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00144 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 -0.00118 0.00000 0.00594 0.00000 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00016 76 3PY 0.00000 -0.00631 0.00000 -0.00581 0.00000 77 3PZ 0.00000 0.00000 0.00042 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 0.42625 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 -0.00631 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00042 0.00000 0.00000 0.00000 74 3S -0.00578 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 2.07553 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50667 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 -0.04051 0.44873 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 0.53916 72 2PY 0.00000 0.66484 73 2PZ 0.00000 0.00000 0.82411 74 3S 0.00000 0.00000 0.00000 0.73050 75 3PX 0.13999 0.00000 0.00000 0.00000 0.14723 76 3PY 0.00000 0.21211 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 0.00146 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00790 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 0.27084 77 3PZ 0.00000 0.42625 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 0.71047 3 2PX 0.67256 4 2PY 0.53058 5 2PZ 0.77993 6 3S 0.45827 7 3PX 0.18291 8 3PY 0.09870 9 3PZ 0.29805 10 4XX 0.00608 11 4YY 0.00370 12 4ZZ 0.00870 13 4XY 0.02470 14 4XZ 0.02008 15 4YZ 0.01139 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62557 19 2PY 0.77075 20 2PZ 0.64292 21 3S 0.44918 22 3PX 0.11660 23 3PY 0.16240 24 3PZ 0.43843 25 4XX 0.01377 26 4YY 0.00873 27 4ZZ -0.02627 28 4XY 0.02045 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70770 33 2PX 0.62547 34 2PY 0.77074 35 2PZ 0.64304 36 3S 0.44917 37 3PX 0.11665 38 3PY 0.16228 39 3PZ 0.43853 40 4XX 0.01376 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02045 44 4XZ 0.00897 45 4YZ 0.00897 46 4 H 1S 0.53967 47 2S 0.30164 48 5 H 1S 0.52714 49 2S 0.30801 50 6 H 1S 0.52713 51 2S 0.30798 52 7 H 1S 0.53980 53 2S 0.32564 54 8 O 1S 1.99238 55 2S 0.90236 56 2PX 0.81763 57 2PY 0.96235 58 2PZ 1.13052 59 3S 1.00053 60 3PX 0.40392 61 3PY 0.56004 62 3PZ 0.68729 63 4XX 0.01029 64 4YY -0.00008 65 4ZZ -0.01418 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90231 71 2PX 0.81768 72 2PY 0.96257 73 2PZ 1.13056 74 3S 1.00024 75 3PX 0.40378 76 3PY 0.56001 77 3PZ 0.68722 78 4XX 0.01031 79 4YY -0.00009 80 4ZZ -0.01416 81 4XY 0.01075 82 4XZ 0.00486 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655051 -0.060678 -0.060733 0.370639 0.006378 0.006377 2 C -0.060678 4.824691 0.629313 0.004576 0.372549 -0.041776 3 C -0.060733 0.629313 4.824697 0.004579 -0.041801 0.372550 4 H 0.370639 0.004576 0.004579 0.593498 -0.000197 -0.000198 5 H 0.006378 0.372549 -0.041801 -0.000197 0.529482 0.000926 6 H 0.006377 -0.041776 0.372550 -0.000198 0.000926 0.529425 7 H 0.352090 0.007493 0.007492 -0.067038 -0.000051 -0.000051 8 O 0.264317 0.249823 -0.046091 -0.032262 -0.034812 0.002671 9 O 0.264606 -0.046148 0.249861 -0.032291 0.002675 -0.034817 7 8 9 1 C 0.352090 0.264317 0.264606 2 C 0.007493 0.249823 -0.046148 3 C 0.007492 -0.046091 0.249861 4 H -0.067038 -0.032262 -0.032291 5 H -0.000051 -0.034812 0.002675 6 H -0.000051 0.002671 -0.034817 7 H 0.673788 -0.054131 -0.054148 8 O -0.054131 8.165917 -0.042712 9 O -0.054148 -0.042712 8.165487 Mulliken charges: 1 1 C 0.201952 2 C 0.060156 3 C 0.060132 4 H 0.158694 5 H 0.164853 6 H 0.164892 7 H 0.134555 8 O -0.472722 9 O -0.472513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495201 2 C 0.225009 3 C 0.225024 8 O -0.472722 9 O -0.472513 APT charges: 1 1 C 0.770331 2 C 0.237677 3 C 0.237466 4 H -0.046240 5 H 0.082440 6 H 0.082536 7 H -0.097257 8 O -0.633351 9 O -0.633603 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626835 2 C 0.320117 3 C 0.320002 8 O -0.633351 9 O -0.633603 Electronic spatial extent (au): = 296.4240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5952 Y= 0.0016 Z= -0.3879 Tot= 0.7105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0502 YY= -30.8531 ZZ= -29.5579 XY= -0.0008 XZ= -0.1004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7702 YY= -3.0327 ZZ= -1.7375 XY= -0.0008 XZ= -0.1004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0980 YYY= 0.0040 ZZZ= 0.8354 XYY= 6.3082 XXY= 0.0031 XXZ= 0.3961 XZZ= -3.2713 YZZ= 0.0004 YYZ= -0.3644 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6688 YYYY= -155.0215 ZZZZ= -35.1806 XXXY= 0.0036 XXXZ= -3.0427 YYYX= 0.0023 YYYZ= -0.0002 ZZZX= 0.1104 ZZZY= 0.0001 XXYY= -46.7598 XXZZ= -36.6592 YYZZ= -32.2946 XXYZ= 0.0005 YYXZ= -0.0880 ZZXY= 0.0000 N-N= 1.776671695188D+02 E-N=-9.803393311888D+02 KE= 2.647879870774D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176773 29.026973 2 O -19.176756 29.027048 3 O -10.292851 15.888550 4 O -10.235199 15.873870 5 O -10.234299 15.887496 6 O -1.109391 2.289724 7 O -1.013691 2.786291 8 O -0.769470 1.767320 9 O -0.650021 1.926314 10 O -0.613163 1.765341 11 O -0.539385 1.341896 12 O -0.505182 1.277662 13 O -0.452117 1.630972 14 O -0.441422 1.749306 15 O -0.388705 2.034754 16 O -0.367158 2.411923 17 O -0.352431 1.370486 18 O -0.337702 2.362484 19 O -0.195913 1.975582 20 V 0.037902 1.654348 21 V 0.115648 1.810621 22 V 0.119230 1.062054 23 V 0.130581 1.303625 24 V 0.141145 1.851336 25 V 0.166520 1.456357 26 V 0.166752 1.210452 27 V 0.194821 2.514567 28 V 0.324134 1.769173 29 V 0.391469 2.411411 30 V 0.482868 1.804589 31 V 0.518174 2.098925 32 V 0.533265 2.401824 33 V 0.545179 2.660824 34 V 0.580455 1.856264 35 V 0.604246 2.568190 36 V 0.622915 2.167827 37 V 0.668725 2.012363 38 V 0.729460 2.130047 39 V 0.809554 2.682605 40 V 0.827786 2.796670 41 V 0.832490 2.634020 42 V 0.868419 2.432646 43 V 0.898840 2.691662 44 V 0.960071 3.301436 45 V 1.007023 2.496815 46 V 1.034304 2.499155 47 V 1.057489 3.079379 48 V 1.059554 2.787423 49 V 1.153636 2.737883 50 V 1.213425 2.662434 51 V 1.287039 3.091208 52 V 1.393920 2.491850 53 V 1.441287 2.704829 54 V 1.454414 2.736933 55 V 1.518099 2.852447 56 V 1.571281 2.712121 57 V 1.685343 2.815608 58 V 1.716486 2.747344 59 V 1.861128 3.318487 60 V 1.911439 3.617715 61 V 1.937145 3.621412 62 V 1.979622 3.841697 63 V 1.993120 3.554094 64 V 2.063967 3.605234 65 V 2.142344 3.557349 66 V 2.187344 3.889459 67 V 2.242714 3.531743 68 V 2.267576 3.591250 69 V 2.377981 3.637101 70 V 2.420524 3.728375 71 V 2.522559 3.775816 72 V 2.551276 4.350401 73 V 2.689517 4.423649 74 V 2.716046 4.284254 75 V 2.728466 4.876329 76 V 2.868728 4.609237 77 V 2.904569 4.699615 78 V 3.102460 4.777141 79 V 3.911401 10.626710 80 V 4.029317 11.035551 81 V 4.145892 10.298952 82 V 4.293874 10.139425 83 V 4.337281 10.004272 Total kinetic energy from orbitals= 2.647879870774D+02 Exact polarizability: 40.135 0.001 37.497 0.075 0.000 22.094 Approx polarizability: 51.841 0.007 68.285 -0.490 0.001 30.562 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 --- -0.0015 -0.0012 -0.0011 5.7753 7.6834 8.8177 Low frequencies --- 153.0226 509.8216 715.4756 Diagonal vibrational polarizability: 4.9491573 3.8890565 16.5062876 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 -- 153.0191 509.8215 715.4756 Red. masses -- 2.6219 4.5499 1.4337 Frc consts -- 0.0362 0.6968 0.4324 IR Inten -- 11.2964 0.1351 44.6099 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 0.25 0.00 0.54 0.00 -0.03 0.00 0.04 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 -0.55 0.00 0.37 0.00 0.13 0.00 0.06 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 -- 724.8296 780.0811 885.5776 Red. masses -- 3.7098 1.2720 8.1800 Frc consts -- 1.1484 0.4561 3.7797 IR Inten -- 12.6691 0.1973 16.0276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 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 -0.08 0.00 0.04 0.00 -0.01 0.00 0.00 0.25 0.00 5 1 -0.14 -0.22 -0.52 0.06 0.01 0.70 -0.20 0.34 0.16 6 1 -0.14 0.22 -0.52 -0.06 0.01 -0.69 0.20 0.34 -0.16 7 1 -0.35 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 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 -- 944.2957 1009.1424 1024.0743 Red. masses -- 3.4630 4.6392 5.3979 Frc consts -- 1.8194 2.7835 3.3354 IR Inten -- 90.8222 15.7512 15.8292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.01 -0.14 0.00 0.45 0.01 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 -0.21 0.00 0.02 4 1 0.00 0.58 0.00 0.01 0.11 0.00 0.39 0.00 0.05 5 1 0.33 0.32 -0.10 0.49 0.16 0.01 -0.33 -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 0.18 0.00 0.01 0.38 0.00 0.49 -0.01 0.08 8 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.16 -0.07 9 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 -0.02 -0.17 -0.07 10 11 12 A A A Frequencies -- 1121.1122 1167.5483 1205.6522 Red. masses -- 1.7663 1.5599 2.3317 Frc consts -- 1.3080 1.2529 1.9970 IR Inten -- 34.0078 14.3073 171.6615 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 -0.01 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 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.11 0.00 0.02 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 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 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 -- 1221.0385 1315.5765 1467.0287 Red. masses -- 1.0787 1.2808 1.3628 Frc consts -- 0.9476 1.3061 1.7280 IR Inten -- 0.7313 2.4856 8.3167 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 0.76 0.00 0.00 0.16 0.00 0.00 0.62 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 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 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 0.02 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.6697 1701.9218 2973.2084 Red. masses -- 1.1056 5.8109 1.0724 Frc consts -- 1.6009 9.9168 5.5853 IR Inten -- 7.2990 29.6483 126.0026 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 0.45 0.00 0.54 0.07 0.00 0.03 0.12 0.00 -0.13 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 0.65 0.00 -0.27 0.04 0.00 0.00 0.33 0.00 0.92 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 -- 3112.7440 3300.8405 3326.1794 Red. masses -- 1.0977 1.0885 1.1130 Frc consts -- 6.2667 6.9878 7.2547 IR Inten -- 50.4418 1.4572 1.6052 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 -0.04 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 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 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 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 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 -- 201.60245 210.80102 397.22202 X 0.00025 0.99999 0.00424 Y 1.00000 -0.00025 0.00000 Z 0.00000 -0.00424 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42963 0.41088 0.21805 Rotational constants (GHZ): 8.95198 8.56135 4.54341 Zero-point vibrational energy 180796.6 (Joules/Mol) 43.21143 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.16 733.52 1029.41 1042.87 1122.36 (Kelvin) 1274.15 1358.63 1451.93 1473.41 1613.03 1679.84 1734.66 1756.80 1892.82 2110.72 2255.52 2448.68 4277.78 4478.54 4749.17 4785.62 Zero-point correction= 0.068862 (Hartree/Particle) Thermal correction to Energy= 0.073111 Thermal correction to Enthalpy= 0.074055 Thermal correction to Gibbs Free Energy= 0.041835 Sum of electronic and zero-point Energies= -267.041617 Sum of electronic and thermal Energies= -267.037368 Sum of electronic and thermal Enthalpies= -267.036424 Sum of electronic and thermal Free Energies= -267.068644 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.878 14.240 67.812 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.100 8.278 4.734 Vibration 1 0.619 1.899 2.634 Vibration 2 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571648D-19 -19.242871 -44.308348 Total V=0 0.269955D+13 12.431292 28.624107 Vib (Bot) 0.511607D-31 -31.291063 -72.050336 Vib (Bot) 1 0.132396D+01 0.121874 0.280625 Vib (Bot) 2 0.319553D+00 -0.495457 -1.140832 Vib (V=0) 0.241601D+01 0.383099 0.882119 Vib (V=0) 1 0.191522D+01 0.282220 0.649835 Vib (V=0) 2 0.109339D+01 0.038776 0.089285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465101D+05 4.667547 10.747425 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185026 -0.000221910 0.000135256 2 6 0.000073230 0.000196256 -0.000005035 3 6 -0.000040147 -0.000269956 -0.000018392 4 1 0.000106459 0.000015867 -0.000127258 5 1 -0.000015893 -0.000014670 0.000008789 6 1 0.000010072 -0.000021716 0.000002690 7 1 0.000024710 0.000013327 0.000016771 8 8 0.000007999 0.000050797 -0.000036938 9 8 0.000018596 0.000252003 0.000024118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269956 RMS 0.000108682 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000186001 RMS 0.000057745 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 0.03491 0.08373 Eigenvalues --- 0.09256 0.10351 0.10680 0.11508 0.12084 Eigenvalues --- 0.20769 0.26514 0.26689 0.29231 0.32157 Eigenvalues --- 0.34943 0.37909 0.38483 0.38968 0.42473 Eigenvalues --- 0.58783 Angle between quadratic step and forces= 38.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020273 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06670 -0.00017 0.00000 -0.00050 -0.00050 2.06620 R2 2.08627 -0.00003 0.00000 -0.00011 -0.00011 2.08616 R3 2.69884 -0.00004 0.00000 -0.00035 -0.00035 2.69849 R4 2.69760 0.00015 0.00000 0.00090 0.00090 2.69849 R5 2.51391 -0.00019 0.00000 -0.00036 -0.00036 2.51355 R6 2.03789 0.00000 0.00000 -0.00001 -0.00001 2.03787 R7 2.62552 -0.00001 0.00000 0.00008 0.00008 2.62560 R8 2.03787 -0.00001 0.00000 0.00000 0.00000 2.03787 R9 2.62551 0.00008 0.00000 0.00009 0.00009 2.62560 A1 1.93570 0.00000 0.00000 0.00013 0.00013 1.93583 A2 1.91563 0.00003 0.00000 0.00031 0.00031 1.91594 A3 1.91611 0.00000 0.00000 -0.00017 -0.00017 1.91594 A4 1.91007 0.00000 0.00000 0.00011 0.00011 1.91019 A5 1.91063 -0.00002 0.00000 -0.00045 -0.00045 1.91019 A6 1.87467 -0.00001 0.00000 0.00005 0.00005 1.87472 A7 2.31330 0.00002 0.00000 0.00029 0.00029 2.31358 A8 1.92814 0.00001 0.00000 -0.00007 -0.00007 1.92806 A9 2.04084 -0.00003 0.00000 -0.00021 -0.00021 2.04062 A10 2.31405 -0.00007 0.00000 -0.00046 -0.00046 2.31358 A11 1.92765 0.00009 0.00000 0.00041 0.00041 1.92806 A12 2.04058 -0.00002 0.00000 0.00005 0.00005 2.04062 A13 1.81604 0.00003 0.00000 0.00016 0.00016 1.81621 A14 1.81666 -0.00011 0.00000 -0.00045 -0.00045 1.81621 D1 -2.39987 0.00000 0.00000 0.00025 0.00025 -2.39962 D2 1.75525 -0.00002 0.00000 -0.00018 -0.00018 1.75507 D3 -0.31748 0.00001 0.00000 0.00026 0.00026 -0.31723 D4 2.39960 0.00001 0.00000 0.00002 0.00002 2.39962 D5 -1.75486 0.00000 0.00000 -0.00021 -0.00021 -1.75507 D6 0.31752 -0.00002 0.00000 -0.00029 -0.00029 0.31723 D7 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D8 -3.09298 0.00001 0.00000 0.00017 0.00017 -3.09281 D9 3.09298 0.00001 0.00000 -0.00017 -0.00017 3.09281 D10 -0.00009 0.00002 0.00000 0.00009 0.00009 0.00000 D11 0.19855 -0.00001 0.00000 -0.00017 -0.00017 0.19838 D12 -2.98328 0.00000 0.00000 -0.00022 -0.00022 -2.98351 D13 -0.19854 0.00000 0.00000 0.00015 0.00015 -0.19838 D14 2.98312 0.00001 0.00000 0.00039 0.00039 2.98351 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000639 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-2.400698D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0937 -DE/DX = -0.0002 ! ! R2 R(1,7) 1.104 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4282 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4275 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.3303 -DE/DX = -0.0002 ! ! 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 = 0.0001 ! ! A1 A(4,1,7) 110.9076 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7574 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.785 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.4391 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.4712 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4105 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5421 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.474 -DE/DX = 0.0 ! ! A9 A(5,2,8) 116.9313 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5851 -DE/DX = -0.0001 ! ! A11 A(2,3,9) 110.4464 -DE/DX = 0.0001 ! ! A12 A(6,3,9) 116.9164 -DE/DX = 0.0 ! ! A13 A(1,8,2) 104.0516 -DE/DX = 0.0 ! ! A14 A(1,9,3) 104.0867 -DE/DX = -0.0001 ! ! D1 D(4,1,8,2) -137.5025 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 100.5684 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -18.1905 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 137.4868 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -100.5458 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) 18.1924 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0053 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) -177.2146 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 177.2146 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) -0.0053 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) 11.3763 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) -170.9296 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) -11.3752 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) 170.9201 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C3H4O2|MPG15|22-Fe b-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||react_2_reopt_2||0,1|C,-1.0373280735,-0.0389407458,0.0024939 01|C,1.0802756908,-0.7020276319,-0.0955132391|C,1.0789506051,0.6282731 05,-0.0961135897|H,-1.7921390425,-0.0395901992,0.7939083316|H,1.869148 8506,-1.4304310696,-0.1958297429|H,1.8658122483,1.358744782,-0.1970909 968|H,-1.5117166343,-0.0402038313,-0.9943909735|O,-0.2007985141,-1.189 1770814,0.1322450896|O,-0.2033359605,1.1124439921,0.1311281198||Versio n=EM64W-G09RevD.01|State=1-A|HF=-267.1104789|RMSD=1.471e-009|RMSF=1.08 7e-004|ZeroPoint=0.0688618|Thermal=0.0731109|Dipole=0.2219527,0.000825 4,-0.1699255|DipoleDeriv=1.0702505,0.0007536,0.1165905,0.0010685,0.534 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 12:58:22 2018.